diff --git a/.gitignore b/.gitignore index 2d1a4f8..7acabcd 100644 --- a/.gitignore +++ b/.gitignore @@ -156,4 +156,5 @@ fabric.properties # Android studio 3.1+ serialized cache file .idea/caches/build_file_checksums.ser -sjc/ \ No newline at end of file +sjc/ +.DS_Store diff --git a/.idea/.gitignore b/.idea/.gitignore new file mode 100644 index 0000000..13566b8 --- /dev/null +++ b/.idea/.gitignore @@ -0,0 +1,8 @@ +# Default ignored files +/shelf/ +/workspace.xml +# Editor-based HTTP Client requests +/httpRequests/ +# Datasource local storage ignored files +/dataSources/ +/dataSources.local.xml diff --git a/.idea/Dissociation-Constants.iml b/.idea/Dissociation-Constants.iml new file mode 100644 index 0000000..d0876a7 --- /dev/null +++ b/.idea/Dissociation-Constants.iml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/.idea/inspectionProfiles/Project_Default.xml b/.idea/inspectionProfiles/Project_Default.xml new file mode 100644 index 0000000..d1de73e --- /dev/null +++ b/.idea/inspectionProfiles/Project_Default.xml @@ -0,0 +1,13 @@ + + + + \ No newline at end of file diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml new file mode 100644 index 0000000..105ce2d --- /dev/null +++ b/.idea/inspectionProfiles/profiles_settings.xml @@ -0,0 +1,6 @@ + + + + \ No newline at end of file diff --git a/.idea/modules.xml b/.idea/modules.xml new file mode 100644 index 0000000..94d0ebd --- /dev/null +++ b/.idea/modules.xml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/.idea/vcs.xml b/.idea/vcs.xml new file mode 100644 index 0000000..94a25f7 --- /dev/null +++ b/.idea/vcs.xml @@ -0,0 +1,6 @@ + + + + + + \ No newline at end of file diff --git a/IUPAC_pK_DataDigitizationReport.pdf b/IUPAC_pK_DataDigitizationReport.pdf index f6690a1..d6fb773 100644 Binary files a/IUPAC_pK_DataDigitizationReport.pdf and b/IUPAC_pK_DataDigitizationReport.pdf differ diff --git a/README.md b/README.md index afe152a..9f7fe98 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,7 @@ **Important note: This is the first release of this dataset. The detailed process of digitization and curation of this dataset can be found in the *IUPAC pKa Data Digitization Report* attached in this repository. Our validation process is ongoing and will continue. Please be advised that a few errors and inconsistencies may still exist.** -### Dataset version: v1.0 +### Dataset version: v2.0 ## Description @@ -13,7 +13,7 @@ This repository includes "high-confidence" pKa data digitized from three referen - **Perrin**: International Union of Pure and Applied Chemistry, DD Perrin. *Dissociation Constants of Organic Bases in Aqueous Solution*; Butterworths, 1965 - **Perrin Supplement**: International Union of Pure and Applied Chemistry, DD Perrin. *Dissociation Constants of Organic Bases in Aqueous Solution, Supplement*; Butterworths, 1972 -With permission from the copyright holder, the International Union of Pure and Applied Chemistry (IUPAC), the reference books were scanned, converted to digital data, checked for accuracy, and curated for accessibility, interoperability, and reusability between the dates of Friday, Sept. 10, 2021 and Thursday, Sept. 15, 2022 by Jonathan Zheng (jonzheng@mit.edu). +With permission from the copyright holder, the International Union of Pure and Applied Chemistry (IUPAC), the reference books were scanned, converted to digital data, checked for accuracy, and curated for accessibility, interoperability, and reusability between the dates of Friday, Sept. 10, 2021 and Thursday, Sept. 15, 2022 by Jonathan Zheng (jonzheng@mit.edu). Further processing and curation was performed between Jan. 8, 2024 to Feb. 22, 2024 by Jonathan Zheng and Olivier Lafontant-Joseph (olivj23@mit.edu). ## Contributors: Jonathan Zheng @@ -26,13 +26,22 @@ Massachusetts Institute of Technology jonzheng@mit.edu + +Olivier Lafontant-Joseph + +Green Group, Department of Chemical Engineering + +Massachusetts Institute of Technology + +olivj23@mit.edu + ## License -Copyright © 2022 International Union of Pure and Applied Chemistry. +Copyright © 2024 International Union of Pure and Applied Chemistry. This material is available for reuse under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/) license with the following attribution: Reproduced by permission of International Union of Pure and Applied Chemistry. ## Recommended Citation -Zheng, Jonathan W. (2022) IUPAC Digitized pKa Dataset, v1.0. Copyright © 2022 International Union of Pure and Applied Chemistry (IUPAC), The dataset is reproduced by permission of IUPAC and is licensed under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/). Access at https://doi.org/10.5281/zenodo.7236453. +Zheng, Jonathan W. and Lafontant-Joseph, Olivier. (2024) IUPAC Digitized pKa Dataset, v2.0. Copyright © 2024 International Union of Pure and Applied Chemistry (IUPAC), The dataset is reproduced by permission of IUPAC and is licensed under a [CC BY-NC 4.0](https://creativecommons.org/licenses/by-nc/4.0/). Access at https://doi.org/10.5281/zenodo.7236453. This GitHub repository serves as a working copy for the dataset. Please refer to the Zenodo DOI badge linked at the top of this README. @@ -40,7 +49,7 @@ This GitHub repository serves as a working copy for the dataset. Please refer to ## Data & File Overview **File List** - * `iupac_high-confidence_v1_0.csv` : pKa dataset. + * `iupac_high-confidence_v2_0.csv` : pKa dataset. * `IUPAC_pK_DataDigitizationReport.pdf` : Report describing methods of creating this dataset. * `reference_code_translation.csv`: Spreadsheet containing reference codes. * `method_translation.csv`: Spreadsheet containing method codes. @@ -51,19 +60,18 @@ This GitHub repository serves as a working copy for the dataset. Please refer to * `jupyter_notebooks/data_sample/data.csv`: Result of inputting the image scan pdf into Amazon Textract; used for Jupyter notebook demos. * `jupyter_notebooks/names/sample_names_OUT.csv`: Sample of IUPAC name translations following typical workflow; used for Jupyter notebook demos. -Further data was collected that is not included in this dataset. "Low-confidence" data (i.e. only one source translating IUPAC name to SMILES; or different name translators gave different results) were excluded, as well as entries whose names could not be programatically translated. Raw scans of the reference books are also excluded from this data set. +Further data was collected that is not included in this dataset. "Low-confidence" data (i.e. only one source translating IUPAC name to SMILES; or different name translators gave different results) were excluded, as well as entries whose names could not be programatically translated, and dissociation types that could not be unambiguously assigned (i.e. pKaH versus pKa). Raw scans of the reference books are also excluded from this data set. -This is the first release of the dataset. Please email jonzheng@mit.edu if any errors are discovered. +Please email jonzheng@mit.edu if any errors are discovered. ## Methodological Information - This dataset was obtained by scanning the reference books listed above, and then using OCR (Amazon Textract) to extract the images into text. After some light processsing of the intermediate data files, scripts were then written to process the text into an organized tabular format that resembles the layout of the textbook, to aid members of the Green Group at MIT manually check the digital data for fidelity to the original reference data. The digital tables were then processed again to extract the information to a convenient form for computational use, and to attempt to translate the IUPAC names to SMILES strings. This final format was then manually and programatically checked. *More information can be found in the report attached in the repository.* Proprietary software Amazon Textract was used to perform the OCR, and Chemaxon Molconvert was used to aid in translating IUPAC names to structures. Open-source software used to aid in the OCR process: `unpaper`, `OCRmyPDF`, `camelot`, `tabula`. IUPAC to SMILES translation was aided by `OPSIN`, PubChem, and the Chemical Identifier Resolver. -Sample Jupyter notebooks showing the data extraction process are included in this repository to demonstrate the processing methods. Packages `rdkit` and `pandas` are required to run the demos at minimal capacity. For extended usability, install `pubchempy` and `cirpy` as well. +Sample Jupyter notebooks showing the data extraction process are included in this repository to demonstrate the processing methods. Packages `rdkit` and `pandas` are required to run the demos at minimal capacity. For extended usability, install `pubchempy`, `py2opsin`, and `cirpy` as well. **To run the Jupyter notebooks:** Install the required prerequisite packages. Run the Jupyter notebooks in order from 1 to 3. You should not need to alter any of the scripts. If running the minimal example without `pubchempy` and `cirpy`, either comment out or skip the cells that involve those packages. @@ -78,14 +86,16 @@ Before publication, several programmed checks were performed on the dataset. * Checking range and distribution of pKa values. * Checking for common typos in Remarks, pKa types, temperatures, and chemical names. * Manual review of all entries that failed to produce a SMILES (in case the translation failure was caused by a name typo). - * Standardizing formats (e.g. formatting "pk" as "pK", "pKa" as "pK1", standardizing "V. Uncert." versus "Very Uncert.", etc.). + * Manual review of amphoteric molecules to check the validity of the dissociation type (example: pKaH vs. pKa vs. pKb) + * Standardizing formats (e.g. formatting "pk" as "pKa", "pKa" as "pKa1", standardizing "V. Uncert." versus "Very Uncert.", etc.). ## Data-specific information ### **Columns**: -* `entry_#`: Order of the chemical species in the original reference work. +* `unique_ID#`: A unique code for each distinct molecule in the dataset, composed of the reference work code plus the entry number of the chemical species in the original reference work. * `SMILES`: SMILES string translated from the IUPAC names provided in the original reference work. -* `pka_type`: Type of dissociation constant. Examples: pKAH1 = conjugate acid's first dissociation; pKb = basic dissociation constant; The vast majority of entries will be of the form pKAH, pKA, or pKB, but there are some exceptions in the reference works that include parentheses to identify an unusual protonation site or structure, e.g. pK(indole-ring) is pK for protonation on indole ring; pK(cis) to refer to protonation for the cis structure. (This convention may be changed in a later version). +* `InChI`: InChI string derived from the SMILES strings +* `pka_type`: Type of dissociation constant. Examples: pKaH1 = conjugate acid's first dissociation; pKb = basic dissociation constant; The vast majority of entries will be of the form pKaH, pKa, or pKB, but there are some exceptions in the reference works that include parentheses to identify an unusual protonation site or structure, e.g. pK(indole-ring) is pK for protonation on indole ring. (This convention may be changed in a later version). Many amphoteric molecules species are also present in this dataset, for which several pK values are reported. The original reference works do not often distinguish which values are acidic and which are basic. This distinction can be automatically made if only two acidities are reported, in which case the lower value is assumed to be basic and the higher as acidic. For all entries with more than 2 pK values that are potentially amphoteric, we manually examined the chemical structures to determine the labels. Out of the original data corpus, 1,275 entries had ambiguous labels we could not manually assign, so we excluded them from the high-confidence dataset. Future work may include resolving the labels for that missing set. * `pka_value`: the pK value * `T`: temperature (deg. C) * `remarks`: Comments for this specific datapoint. @@ -99,19 +109,20 @@ Before publication, several programmed checks were performed on the dataset. * `num_name_contributors`: The number of methods that yielded a successful SMILES translation. * `original_IUPAC_nicknames`: Secondary names identified from the IUPAC identifier for the chemical species originally presented in the reference works * `source`: Name of the reference book: perrin, perrin_supp, or serjeant . -* `unique_ID`: Unique identifier combining the `source` and the `entry_#` to create a code that matches to the chemical species. * `pressure`: Pressure (a handful of entries include very high pressure entries which might yield unexpected results if not filtered, so this column is added to help filter these out). -* `acidity_label`: Descriptor indicating whether the pK is an acidic (A), conjugate acid (AH), or basic (B) dissociation constant. +* `acidity_label`: Descriptor indicating whether the pK is an acidic (A), conjugate acid (AH), basic (B), or "other" dissociation constant. +* `original_T`: Displays the original temperature if it was corrected for purposes of standardization. (In the T column, room temperature was converted to 25 degrees Celsius, and any approximate temperatures were reported without their approximation sign.) +* `solvent`: Solvent information, if parsable from the remarks column. ### **Rows**: -There are 21,147 rows corresponding to 8,843 unique molecules in the dataset. +There are 24,222 rows corresponding to 10,624 unique molecules in the dataset. Specialized abbreviations used: -* `pK`: dissociation constant of any type, e.g. a pKa, pKAH, pKB, etc. +* `pK`: dissociation constant of any type, e.g. a pKa, pKaH, pKb, etc. * `pKa`: acid dissociation constant -* `pk1, pk2, pk3, ...`: first, second, third (etc) acid dissociation constants -* `pKAH`: acid dissociation constant of a base's conjugate acid -* `pKB`: base dissociation constant, or 14-pKAH +* `pKa1, pKa2, pKa3, ...`: first, second, third (etc) acid dissociation constants +* `pKaH`: acid dissociation constant of a base's conjugate acid +* `pKb`: base dissociation constant, or 14-pKAH * `I`: ionic strength, equal to 1/2 * Sum(ci * zi^2) * `m`: concentration in mole/1000g of water * `c`: concentration in mole/L @@ -182,7 +193,7 @@ The following table is necessary for this dataset to be indexed by - International Union of Pure and Applied Chemistry', E. P Serjeant and Boyd Dempsey. 'Ionisation Constants of Organic Acids in Aqueous Solution'; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)
- International Union of Pure and Applied Chemistry, DD Perrin. *Dissociation Constants of Organic Bases in Aqueous Solution*; Butterworths, 1965
- International Union of Pure and Applied Chemistry, DD Perrin. *Dissociation Constants of Organic Bases in Aqueous Solution, Supplement*; Butterworths, 1972
-With permission from the copyright holder, the International Union of Pure and Applied Chemistry (IUPAC), the reference books were scanned, converted to digital data, checked for accuracy, and curated for accessibility, interoperability, and reusability between the dates of Friday, Sept. 10, 2021 and Thursday, Sept. 15, 2022 by Jonathan Zheng (jonzheng@mit.edu). +With permission from the copyright holder, the International Union of Pure and Applied Chemistry (IUPAC), the reference books were scanned, converted to digital data, checked for accuracy, and curated for accessibility, interoperability, and reusability between the dates of Friday, Sept. 10, 2021 and Thursday, Sept. 15, 2022 by Jonathan Zheng (jonzheng@mit.edu). Further processing and curation was performed between Jan. 8, 2024 to Feb. 22, 2024 by Jonathan Zheng and Olivier Lafontant-Joseph (olivj23@mit.edu). @@ -231,4 +242,4 @@ With permission from the copyright holder, the International Union of Pure and A https://creativecommons.org/licenses/by-nc/4.0/ - \ No newline at end of file + diff --git a/iupac_high-confidence_v1_0.csv b/iupac_high-confidence_v1_0.csv deleted file mode 100644 index 3409b20..0000000 --- a/iupac_high-confidence_v1_0.csv +++ /dev/null @@ -1,21810 +0,0 @@ -entry_#,SMILES,pka_type,pka_value,T,remarks,method,assessment,ref,ref_remarks,entry_remarks,original_IUPAC_names,name_contributors,num_name_contributors,original_IUPAC_nicknames,source,unique_ID,pressure,acidity_label -0001,CC(=N)N,pKAH1,12.4,25,"C=0.04, f+/- taken equal f+/-(KCl)",E3bh,Uncertain,S29,,,"methane, amidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0001,,AH -0001,CC(=N)N,pKAH1,12.1,22.5+2.5,"C=0.04, f+/- taken equal f+/-(KCl)",O5,Uncertain,G1,,,"methane, amidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0001,,AH -0002,CN,pKAH1,10.657,25,I=0.03 to 1.5,E1b,Reliable,H31,,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,11.496,0,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,11.130,10,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,10.787,20,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,10.466,30,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,10.161,40,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,9.876,50,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,10.62,25,"(m), K=0.7, I=0.0006 to 0.02","C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKB,2.92,25,at 1000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,B -0002,CN,pKB,2.59,25,at 2000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,B -0002,CN,pKB,2.33,25,at 3000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,B -0002,CN,pKAH1,9.97,45,(m),"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKB,3.04,45,at 1000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,B -0002,CN,pKB,2.70,45,at 2000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,B -0002,CN,pKB,2.43,45,at 3000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,B -0002,CN,pKAH1,10.75,18,C=0.04,E3bg,Approximate,B103,,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,11.56,0,"(c) K <= 2.0, I=0.005 to 0.01",C2,Approximate,S61,,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,10.68,25,"(c) K <= 2.0, I=0.005 to 0.01",C2,Approximate,S61,,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,10.67,25,"(c) K <= 2.0, I=0.005 to 0.01",E1ch,Approximate,K2,,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0002,CN,pKAH1,10.58,25,C=0.02,E3dg,Approximate,D24,,"- Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0002,,AH -0003,NCC(N)=O,pKAH1,7.95,25,I=0.01,E3bg,Approximate,D11,,"- Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0003,,AH -0003,NCC(N)=O,pKAH1,7.93,24.3,I=0.007,E3ah,Approximate,Z2,,"- Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0003,,AH -0003,NCC(N)=O,pKAH2,-1.78,<25,I=0.007,O6,Uncertain,G30,,"- Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0003,,AH -0003,NCC(N)=O,pKAH3,-6.10,<25,I=0.007,O6,Uncertain,G30,,"- Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0003,,AH -0005,N#CCN,pKAH1,5.34,25,C=0.01,E3bg,Approximate,S75,,,"methane, aminocyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0005,,AH -0005,N#CCN,pKAH1,5.3,29,I~0.04,E3bg,Uncertain,S60,,,"methane, aminocyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0005,,AH -0006,CCOC(OCC)[SiH2]CN,pKB,4.80,room_temp.,,E3bg,Uncertain,N28,,,"methane, amino(diethoxymethylsilyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0006,,B -0007,CCO[Si](C)(C)CN,pKB,3.82,room_temp.,,E3bg,Uncertain,N28,,,"methane, amino(ethoxydimethylsilyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0007,,B -0009,CCO[Si](CN)(OCC)OCC,pKB,5.57,room_temp.,,E3bg,Uncertain,N28,,,"methane, amino(triethoxysilyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0009,,B -0011,CC(N)=O,pKAH1,-0.63,25,Rate of acid hydrolysis,Kin,Approximate,K14,,"- For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0011,,AH -0011,CC(N)=O,pKAH1,-0.57,~20,Rate of acid hydrolysis,O6,Approximate,K14,,"- For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0011,,AH -0011,CC(N)=O,pKAH1,-0.45,19,Rate of acid hydrolysis,Kin,Uncertain,E29,,"- For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0011,,AH -0011,CC(N)=O,pKAH1,-0.45,50,Rate of acid hydrolysis,Kin,Uncertain,E29,,"- For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0011,,AH -0011,CC(N)=O,pKAH1,0.37,25,Rate of acid hydrolysis,O6,Uncertain,G30,,"- For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0011,,AH -0011,CC(N)=O,pKAH2,-1.40,25,Rate of acid hydrolysis,O6,Uncertain,G30,,"- For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0011,,AH -0011,CC(N)=O,pK1,15.1,25,Rate of acid hydrolysis,,,B89,,"- For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. - - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0011,,B -0012,CNCC(N)=O,pKAH1,8.31,25,C=0.01,E3bg,Approximate,D10,,,"methane, C-carbamoyl-C-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0012,,AH -0013,CN(C)Cl,pKAH1,0.46,25,"I=0.04 to 0.7, f_BH taken equal to f_HN(CH3)3",O5,Approximate,W13,,,"methane, N-chloro-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0013,,AH -0014,CC#N,pKAH1,-4.3,,"In HClO4, glacial acetic solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"methane, cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0014,,AH -0017,CN(C)CC#N,pKAH1,4.2,29,I=0.03 to 0.05,E3bg,Uncertain,S60,,,"methane, N-cyanomethylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0017,,AH -0017,CN(C)CC#N,pKAH1,4.1,,I=0.03 to 0.05,,Uncertain,M26,,,"methane, N-cyanomethylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0017,,AH -0018,CN(C)C,pKAH1,10.355,0,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,10.128,10,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,9.907,20,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,9.692,30,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,9.477,40,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,9.270,50,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,9.752,25,"(m), I=0.1 to 1.5",E1b,Reliable,H31,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,9.81,25,I<0.012,E1cg,Reliable,M15,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,9.98,18,C=0.04,E3bg,Approximate,B103,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,10.36,0,(c) K<=2.0,C2,Approximate,S61,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,9.81,25,I=0.001 to 0.002,C2,Approximate,S61,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKB,4.20,25,(m),"C1, R1b",Approximate,H18,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,B -0018,CN(C)C,pKB,3.74,25,1000 atm,"C1, R1b",Uncertain,H18,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,B -0018,CN(C)C,pKB,3.36,25,2000 atm,"C1, R1b",Uncertain,H18,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,B -0018,CN(C)C,pKB,3.04,25,3000 atm,"C1, R1b",Uncertain,H18,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,B -0018,CN(C)C,pKAH1,9.784,20,I=0.004,E3dg,Approximate,S27,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,10.389,20,"I=0.004, in 99.6% D2O, deuterium gas electrode",E3d,Approximate,S27,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0018,CN(C)C,pKAH1,10.41,0,"""Mixed"" constant",E3dg,Uncertain,P10,,"- Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0018,,AH -0019,CC(=O)N(C)C,pKAH1,-0.19,<25,,O6,Uncertain,G30,,,"methane, dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0019,,AH -0020,CNCC(=O)N(C)C,pKAH1,8.82,25,C=0.01,E3bg,Approximate,D10,,,"methane, N,N-dimethylcarbamoyl-C-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0020,,AH -0021,CC(=O)NN,pKAH1,3.24,24,"I=0.05 to to 0.2, ""mixed"" constant",E3bg,Approximate,L47,,,"methane, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0021,,AH -0022,CNO,pKAH1,5.96,25,"C=0.0025, I=0.05 to 0.15","E3bg, R4",Approximate,B70,,,"methane, N-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0022,,AH -0023,CN(C)O,pKAH1,5.20,25,"C=0.0025, I=0.05 to 0.25","E3bg, R4",Approximate,B70,,,"methane, N-hydroxy-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0023,,AH -0024,CNOC,pKAH1,4.75,25,"C=0.0025, I=0.05 to 0.25","E3bg, R4",Approximate,B70,,,"methane, N-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0024,,AH -0026,CNC,pKAH1,11.553,0,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKAH1,11.229,10,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKAH1,10.922,20,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKAH1,10.630,30,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKAH1,10.352,40,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKAH1,10.088,50,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKAH1,10.732,25,"(m), I=0.03 to 1.5",E1b,Reliable,H31,,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKAH1,11.14,18,C=0.04,E3bg,Approximate,B103,,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKAH1,11.60,0,"(c), κ=2.0, I=0.005 to 0.01",C2,Approximate,S61,,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKAH1,10.81,25,"(c), κ=2.0, I=0.005 to 0.01",C2,Approximate,S61,,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0026,CNC,pKB,3.23,25,(m),"C1, R1b",Approximate,H18,,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,B -0026,CNC,pKB,2.79,25,1000 atm,"C1, R1b",Uncertain,H18,,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,B -0026,CNC,pKB,2.44,25,2000 atm,"C1, R1b",Uncertain,H18,,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,B -0026,CNC,pKB,2.12,25,3000 atm,"C1, R1b",Uncertain,H18,,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,B -0026,CNC,pKAH1,11.55,0,"""Mixed"" constant",E3dg,Uncertain,P10,,"- Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0026,,AH -0028,CNC(C)=O,pKAH2,-3.70,<25,,O6,Uncertain,G30,,,"methane, methylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0028,,AH -0028,CNC(C)=O,pKAH1,-0.46,<25,,O6,Uncertain,G30,,,"methane, methylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0028,,AH -0029,CC(N)=S,pKAH1,-1.76,room_temp.,,O6,Uncertain,R34,,,"methane, thiocarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0029,,AH -0032,C[N+](C)(C)[O-],pKAH1,4.6,20,C=0.002 to 0.2,O4,Uncertain,S77,,,Trimethylamine N-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0032,,AH -0032,C[N+](C)(C)[O-],pKAH1,4.65,20,C=0.002 to 0.2,E,,N31,,,Trimethylamine N-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0032,,AH -0033,CC(=O)NCCN,pKAH1,9.05,25,"I=0.1, ""mixed"" constant",E3dg,Approximate,M24,,,"ethane, 1-acetamido-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0033,,AH -0033,CC(=O)NCCN,pKAH1,9.25,25,C=0.01,E3dg,Approximate,H4,,,"ethane, 1-acetamido-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0033,,AH -0034,CCN(CC)CCC(C)=O,pKAH1,9.04,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-acetyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0034,,AH -0035,CC(=O)CCN(C)C,pKAH1,8.37,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-acetyl-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0035,,AH -0036,CCN,pKAH1,10.807,20,I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,10.158,40,I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,10.78,18,C=0.05,E3bg,Approximate,B103,,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,11.61,0,(c) κ <= 2.0. I=0.005 to 0.008,C2,Approximate,S61,,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,10.70,25,(c) κ <= 2.0. I=0.005 to 0.008,C2,Approximate,S61,,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,10.79,20,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,10.67,25,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,10.40,35,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,10.14,45,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,10.75,25,C=0.01,E3dg,Approximate,G21,,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,10.60,25,c I=0.02,E3dg,Approximate,D24,,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0036,CCN,pKAH1,11.63,0,I not given,E3dg,Uncertain,P10,,"- Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0036,,AH -0038,NCCNCCN,pKAH3,4.01,10,I=0.002,E3bg,Uncertain,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH1,10.22,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH2,9.20,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH3,3.70,20,I=0.002,E3bg,Uncertain,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH1,9.94,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH2,8.88,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH1,9.66,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH2,8.59,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH3,3.58,30 (assumed),I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH1,9.40,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH2,8.29,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH3,3.46,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH1,9.94,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g",Approximate,P59,,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH2,9.13,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g",Approximate,P59,,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0038,NCCNCCN,pKAH3,4.34,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g",Approximate,P59,,- Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0038,,AH -0039,NCCNC(=O)c1ccccc1,pKAH1,9.13,25,C=0.01,E3dg,Approximate,H4,,,"ethane, 1-amino-2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0039,,AH -0040,NCCNCc1ccccc1,pKAH1,9.41,25,"I=0.1 “mixed” constant. Ref standardized against buffers by E1ch, E3bg",E3bg,Approximate,F37,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0040,,AH -0040,NCCNCc1ccccc1,pKAH2,6.48,25,"I=0.1 “mixed” constant. Ref standardized against buffers by E1ch, E3bg",E3bg,Approximate,F37,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0040,,AH -0040,NCCNCc1ccccc1,pKAH1,9.80,20,"C=0.01, I=0.1(KCl), “mixed” constants",E3bg,Approximate,H59,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0040,,AH -0040,NCCNCc1ccccc1,pKAH2,6.70,20,"C=0.01, I=0.1(KCl), “mixed” constants",E3bg,Approximate,H59,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0040,,AH -0041,NCCNCC(N)N,pKAH1,10.45,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH2,9.55,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH3,8.28,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH1,9.91,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH2,9.00,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH3,7.71,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH1,10.29,20,"I=0.1, ""mixed"" constant",E3b,Approximate,A4,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH2,9.59,20,"I=0.1, ""mixed"" constant",E3b,Approximate,A4,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH3,8.56,20,"I=0.1, ""mixed"" constant",E3b,Approximate,A4,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH1,10.44,15,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH2,9.77,15,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH3,8.74,15,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH1,10.13,25,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH2,9.44,25,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH3,8.42,25,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH1,9.85,35,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH2,9.12,35,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0041,NCCNCC(N)N,pKAH3,8.11,35,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0041,,AH -0042,NCCBr,pKAH1,8.49,24,Neutral molecule cyclizes rapidly,E3ag,Uncertain,G19,,"- Other measurements: F34, F35","ethane, 1-amino-2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0042,,AH -0043,CCCCNCCN,pKAH1,10.93,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0043,,AH -0043,CCCCNCCN,pKAH2,8.11,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0043,,AH -0043,CCCCNCCN,pKAH1,10.30,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0043,,AH -0043,CCCCNCCN,pKAH2,7.53,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0043,,AH -0044,CC(N)C(N)=O,pKAH1,8.02,,"I=0.2, “mixed” constant",E3bg,Uncertain,C19,,,"ethane, 1-amino-1-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0044,,AH -0045,N#CCCN,pKAH1,7.7,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0045,,AH -0046,CCN(CC)CCN,pKAH1,10.02,25,"I=0.25, ""mixed"" constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0046,,AH -0046,CCN(CC)CCN,pKAH2,7.07,25,"I=0.25, ""mixed"" constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0046,,AH -0047,CN(C)CCN,pKAH1,9.53,25,"I=0.25, “mixed” constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0047,,AH -0047,CN(C)CCN,pKAH2,6.63,25,"I=0.25, “mixed” constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0047,,AH -0050,CCNCCN,pKAH1,11.11,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0050,,AH -0050,CCNCCN,pKAH2,8.16,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0050,,AH -0050,CCNCCN,pKAH1,10.56,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0050,,AH -0050,CCNCCN,pKAH2,7.63,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0050,,AH -0050,CCNCCN,pKAH1,10.36,25,"I=1.3, ""mixed"" constant",E3bh,Approximate,K9,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0050,,AH -0050,CCNCCN,pKAH2,7.42,25,"I=1.3, ""mixed"" constant",E3bh,Approximate,K9,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0050,,AH -0051,NCCNCCNCC(N)CCN,pKAH1,9.92,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0051,NCCNCCNCC(N)CCN,pKAH2,9.08,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0051,NCCNCCNCC(N)CCN,pKAH3,7.87,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0051,NCCNCCNCC(N)CCN,pKAH4,4.25,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0051,NCCNCCNCC(N)CCN,pKAH5,2.65,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0051,NCCNCCNCC(N)CCN,pKAH1,9.90,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0051,NCCNCCNCC(N)CCN,pKAH2,9.51,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0051,NCCNCCNCC(N)CCN,pKAH3,8.22,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0051,NCCNCCNCC(N)CCN,pKAH4,4.94,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0051,NCCNCCNCC(N)CCN,pKAH5,3.17,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0051,,AH -0052,NCCNCc1ccco1,pKAH1,9.72,20,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0052,,AH -0052,NCCNCc1ccco1,pKAH2,6.20,20,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0052,,AH -0052,NCCNCc1ccco1,pKAH1,9.87,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0052,,AH -0052,NCCNCc1ccco1,pKAH2,6.54,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0052,,AH -0053,NCCO,pKAH1,9.51,25,"(c), I=0.015 f_H+ taken equal to f+/-(HCl)",E3bg,Approximate,D6,,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,10.3064,0,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,10.1341,5,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.9654,10,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.8037,15,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.6467,20,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.4980,25,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.3485,30,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.2082,35,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.0702,40,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,8.9401,45,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,8.8130,50,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.500,25,(m) κ=0.5,"C1, K1c",Reliable,S50,,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.50,22,I=0.01,E3ah,Approximate,H16,,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.40,27,I=0.01,E3ah,Approximate,H16,,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.97,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.66,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.36,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.11,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.49,23,I<=0.01,E3bg,Approximate,G20,,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.58,20,I=0.002 to 0.04,E3bh,Approximate,A62,,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0053,NCCO,pKAH1,9.45,25,I=0.002 to 0.04,E3bg,Approximate,G23,,"- Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0053,,AH -0054,NCCNCCO,pKAH1,9.82,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0054,,AH -0054,NCCNCCO,pKAH2,6.83,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0054,,AH -0055,CC(O)CNCCN,pKAH1,9.86,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0055,,AH -0055,CC(O)CNCCN,pKAH2,6.94,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0055,,AH -0056,NCCNCCCO,pKAH1,9.67,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(3-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0056,,AH -0056,NCCNCCCO,pKAH2,6.78,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(3-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0056,,AH -0057,CC(C)NCCN,pKAH1,11.15,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0057,,AH -0057,CC(C)NCCN,pKAH2,8.30,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0057,,AH -0057,CC(C)NCCN,pKAH1,10.62,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0057,,AH -0057,CC(C)NCCN,pKAH2,7.70,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0057,,AH -0058,NCCS,pKAH1,8.35,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0058,,AH -0058,NCCS,pKAH2,10.81,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0058,,AH -0058,NCCS,pKAH1,8.35,23,"I=0.06, ""mixed"" constant",O5,Approximate,B52,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0058,,AH -0058,NCCS,pKAH1,8.27,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,F9,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0058,,AH -0058,NCCS,pKAH2,10.53,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,F9,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0058,,AH -0058,NCCS,pKAH1,8.05,20,I=0.01,E3dg,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0058,,AH -0058,NCCS,pKAH1,8.35,20,"I=0.1, ""mixed"" constant",O5,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0058,,AH -0058,NCCS,pKAH1,8.20,30,"I=0.1, ""mixed"" constant",O5,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0058,,AH -0058,NCCS,pKAH1,8.05,40,"I=0.1, ""mixed"" constant",O5,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0058,,AH -0059,COCCN,pKAH1,9.89,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,Other measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0059,,AH -0059,COCCN,pKAH1,9.61,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,Other measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0059,,AH -0059,COCCN,pKAH1,9.28,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,Other measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0059,,AH -0059,COCCN,pKAH1,9.03,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,Other measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0059,,AH -0060,CNCCN,pKAH1,10.44,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH2,7.13,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH1,10.15,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH2,6.86,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH1,9.90,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH2,6.63,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH1,9.61,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH2,6.38,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH1,10.83,0,"I=0.65, “mixed” constant",E3bg,Approximate,B21,,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH2,8.00,0,"I=0.65, “mixed” constant",E3bg,Approximate,B21,,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH1,10.40,25,"I=0.65, “mixed” constant",E3bg,Approximate,B21,,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0060,CNCCN,pKAH2,7.56,25,"I=0.65, “mixed” constant",E3bg,Approximate,B21,,- Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0060,,AH -0062,CSCCN,pKAH1,9.8,10,I=0.002,E3bg,Approximate,M5,,- Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0062,,AH -0062,CSCCN,pKAH1,9.49,20,I=0.002,E3bg,Approximate,M5,,- Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0062,,AH -0062,CSCCN,pKAH1,9.18,30,I=0.002,E3bg,Approximate,M5,,- Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0062,,AH -0062,CSCCN,pKAH1,8.89,40,I=0.002,E3bg,Approximate,H40,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0062,,AH -0062,CSCCN,pKAH1,9.56,20,I=0.15,E3bg,Approximate,H40,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0062,,AH -0063,NCCNc1ccccc1,pKAH1,9.44,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0063,,AH -0063,NCCNc1ccccc1,pKAH2,6.59,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0063,,AH -0064,CCCNCCN,pKAH1,11.04,0,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0064,,AH -0064,CCCNCCN,pKAH2,8.24,0,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0064,,AH -0064,CCCNCCN,pKAH1,10.34,25,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0064,,AH -0064,CCCNCCN,pKAH2,7.54,25,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0064,,AH -0065,NCC(Cl)(Cl)Cl,pKAH1,5.47,20,,,,N17,,,"ethane, 1-amino-2,2,2-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0065,,AH -0066,NCC(F)(F)F,pKB,8.30,not_stated,C=0.004,E3bg,Uncertain,H44,,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0066,,B -0067,C[Si](C)(C)CCN,pKAH1,10.97,25,I<0.005,E3ag,Approximate,S62,,,"ethane, 1-amino-2-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0067,,AH -0068,CCN(CC)CCC(=O)Cc1ccccc1,pKAH1,9.40,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-benzylcarbonyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0068,,AH -0069,CN(C)CCC(=O)Cc1ccccc1,pKAH1,8.30,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-benzylcarbonyl-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0069,,AH -0071,NCCNCCNCCN,pKAH1,9.92,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH2,9.20,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH3,6.67,20 (assumed),"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH4,3.32,20 (assumed),"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH1,9.92,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH2,9.25,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH3,7.00,20 (assumed),I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH4,3.85,20 (assumed),I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH1,9.99,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH2,9.36,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH3,7.01,30 (assumed),"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH4,3.89,30 (assumed),"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH1,9.76,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH2,9.14,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH3,6.79,30 (assumed),I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0071,NCCNCCNCCN,pKAH4,3.76,30 (assumed),I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0071,,AH -0072,NCCSCCSCCN,pKAH1,9.93,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0072,,AH -0072,NCCSCCSCCN,pKAH2,9.00,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0072,,AH -0072,NCCSCCSCCN,pKAH1,9.62,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0072,,AH -0072,NCCSCCSCCN,pKAH2,8.69,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0072,,AH -0072,NCCSCCSCCN,pKAH1,9.31,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0072,,AH -0072,NCCSCCSCCN,pKAH2,8.43,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0072,,AH -0072,NCCSCCSCCN,pKAH1,9.03,40,,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0072,,AH -0072,NCCSCCSCCN,pKAH2,8.08,40,,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results,- Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0072,,AH -0073,CCN(CCCl)CCCl,pKAH1,6.78,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0073,,AH -0073,CCN(CCCl)CCCl,pKAH1,6.55,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0073,,AH -0074,COCCN(CCCl)CCCl,pKAH1,5.71,0,I=0.0015,E3bg,Approximate,C42,,,"ethane, 1-bis(2-chloroethyl)amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0074,,AH -0074,COCCN(CCCl)CCCl,pKAH1,5.45,25,I=0.0015,E3bg,Approximate,C42,,,"ethane, 1-bis(2-chloroethyl)amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0074,,AH -0076,CCCCNCCNCCCC,pKAH1,10.93,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0076,,AH -0076,CCCCNCCNCCCC,pKAH2,8.18,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0076,,AH -0076,CCCCNCCNCCCC,pKAH1,10.19,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0076,,AH -0076,CCCCNCCNCCCC,pKAH2,7.46,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0076,,AH -0077,CCN(CCC#N)CCC#N,pKAH1,4.55,25,C=0.01,E3bg,Approximate,S75,,,"ethane, bis(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0077,,AH -0078,CCN(CC#N)CC#N,pKAH1,-0.6,25,,O6,Uncertain,S75,,,"ethane, bis(cyanomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0078,,AH -0079,CCN(CC)CCN(CC)CC,pKAH1,9.55,25,C=0.005,E3bg,Approximate,G8,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0079,,AH -0079,CCN(CC)CCN(CC)CC,pKAH2,6.18,25 (assumed),C=0.005,E3bg,Uncertain,G8,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0079,,AH -0079,CCN(CC)CCN(CC)CC,pKAH1,9.52,25,C=0.01,E3bg,Approximate,G2,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0079,,AH -0079,CCN(CC)CCN(CC)CC,pKAH2,6.76,25 (assumed),C=0.01,E3bg,Uncertain,G2,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0079,,AH -0079,CCN(CC)CCN(CC)CC,pKAH1,9.3,25,C=0.0004,E3bg,Uncertain,G3,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0079,,AH -0079,CCN(CC)CCN(CC)CC,pKAH2,6.65,25,C=0.0004,E3bg,Uncertain,G3,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0079,,AH -0081,CC(=O)OCCN,pKAH1,8.6,room_temp.,"I=0.1, ""mixed"" constant",E3ag,Uncertain,P43,,,"ethane, 1-acetoxy-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0081,,AH -0081,CC(=O)OCCN,pKAH1,9.1,25,"I=0.1, ""mixed"" constant",E3ag,Uncertain,M25,,,"ethane, 1-acetoxy-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0081,,AH -0082,CN(C)CCN(C)C,pKAH1,9.1,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0082,,AH -0082,CN(C)CCN(C)C,pKAH2,5.7,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0082,,AH -0082,CN(C)CCN(C)C,pKAH1,8.97,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0082,,AH -0082,CN(C)CCN(C)C,pKAH2,5.85,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0082,,AH -0084,CCNCCNCC,pKAH1,11.06,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0084,,AH -0084,CCNCCNCC,pKAH2,8.53,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0084,,AH -0084,CCNCCNCC,pKAH1,10.46,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0084,,AH -0084,CCNCCNCC,pKAH2,7.70,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0084,,AH -0085,c1coc(CNCCNCc2ccco2)c1,pKAH1,8.61,20,"C=0.01, I=0.1, ""mixed"" constants",E3ag,Approximate,H58,,,"ethane, 1,2-bisfurfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0085,,AH -0085,c1coc(CNCCNCc2ccco2)c1,pKAH2,5.74,20,"C=0.01, I=0.1, ""mixed"" constants",E3ag,Approximate,H58,,,"ethane, 1,2-bisfurfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0085,,AH -0087,CC(C)NCCNC(C)C,pKAH1,11.12,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0087,,AH -0087,CC(C)NCCNC(C)C,pKAH2,8.26,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0087,,AH -0087,CC(C)NCCNC(C)C,pKAH1,10.40,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0087,,AH -0087,CC(C)NCCNC(C)C,pKAH2,7.59,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0087,,AH -0088,CNCCNC,pKAH1,10.16,25,"I=0.25, ""mixed"" constants",E3bg,Approximate,I11,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0088,,AH -0088,CNCCNC,pKAH2,7.40,25,"I=0.25, ""mixed"" constants",E3bg,Approximate,I11,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0088,,AH -0088,CNCCNC,pKAH1,10.89,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0088,,AH -0088,CNCCNC,pKAH2,8.30,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0088,,AH -0088,CNCCNC,pKAH1,10.29,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0088,,AH -0088,CNCCNC,pKAH2,7.47,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0088,,AH -0089,CCCNCCNCCC,pKAH1,10.97,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0089,,AH -0089,CCCNCCNCCC,pKAH2,8.14,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0089,,AH -0089,CCCNCCNCCC,pKAH1,10.27,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0089,,AH -0089,CCCNCCNCCC,pKAH2,7.53,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0089,,AH -0090,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,pKAH1,8.64,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"ethane, 1-(p-bromobenzhydryloxy)-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0090,,AH -0091,CCC(N)=O,pKAH1,-0.49,~20,,O6,Approximate,K14,,,"ethane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0091,,AH -0094,CCN(CC)CCCl,pKAH1,9.16,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0094,,AH -0094,CCN(CC)CCCl,pKAH1,8.8,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0094,,AH -0095,CCN(Cl)CC,pKAH1,1.02,25,"I=0.02 to 0.2, f_HB+ taken equal f for HN(CH3)3+",O5,Approximate,W13,,,"ethane, N-chloro-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0095,,AH -0096,OCCCNCCCl,pKAH1,7.81,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0096,,AH -0096,OCCCNCCCl,pKAH1,7.48,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0096,,AH -0098,N#CCCNCCC#N,pKAH1,5.26,25,C=0.01,E3bg,Approximate,S75,,,"ethane, 1-cyano-2-(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0098,,AH -0098,N#CCCNCCC#N,pKAH1,5.2,29,I=0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0098,,AH -0099,CCN(CC)CCC#N,pKAH1,7.6,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0099,,AH -0099,CCN(CC)CCC#N,pKAH1,7.65,25,I=0.01,E3bg,Approximate,S75,,,"ethane, 1-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0099,,AH -0100,CN(C)CCC#N,pKAH1,7.0,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0100,,AH -0101,CCN(C#N)CC,pKAH1,-2.0,25,,O6,Uncertain,S75,,,"ethane, N-cyano-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0101,,AH -0102,CC(C)NCCC#N,pKAH1,8.0,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0102,,AH -0103,CCN(CC)CC#N,pKAH1,4.55,25,C=0.01,E3bg,Approximate,S75,,,"ethane, N-cyanomethyl-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0103,,AH -0103,CCN(CC)CC#N,pKAH1,4.5,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, N-cyanomethyl-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0103,,AH -0104,NCCN,pKAH1,10.712,0,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,7.564,0,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,10.383,10,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,7.266,10,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,10.075,20,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,6.985,20,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,9.928,25,(Interpolated),E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,6.848,25,(Interpolated),E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,9.784,30,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,6.718,30,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,9.510,40,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,6.463,40,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,9.252,50,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,6.221,50,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,9.005,60,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,5.990,60,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,10.24,18,"I=0.05 (pk1), =0.013 to 0.029 (pK2)",E3bg,Approximate,B103,,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,7.03,18,"I=0.05 (pk1), =0.013 to 0.029 (pK2)",E3bg,Approximate,B103,,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,10.39,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,7.28,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,10.09,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,7.00,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,9.81,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,6.79,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,9.53,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,6.50,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,9.87,25,C=0.005,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,6.80,25,C=0.005,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,10.73,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,7.98,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH1,10.18,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0104,NCCN,pKAH2,7.47,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0104,,AH -0105,NC(=NO)C(N)=NO,pKAH1,2.98,25,"C=0.005, I~0.006",E3bg,Approximate,P8,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0105,,AH -0105,NC(=NO)C(N)=NO,pKAH1,2.95,20,C=0.03,E3bg,Approximate,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0105,,AH -0105,NC(=NO)C(N)=NO,pKAH2,11.37,20 (assumed),C=0.03,E3bg,Uncertain,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0105,,AH -0105,NC(=NO)C(N)=NO,pKAH1,2.96,20,"C=0.0001, I=0.1",O1,Approximate,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0105,,AH -0105,NC(=NO)C(N)=NO,pKAH2,11.31,20 (assumed),"C=0.0001, I=0.1",O1,Uncertain,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0105,,AH -0106,CCN(CC)CC,pKAH1,11.48,0,"""Mixed"" constant",E3dg,Uncertain,P10,,"- Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0106,,AH -0106,CCN(CC)CC,pKAH1,11.01,18,I=0.011 to 0.019,E3bg,Approximate,B103,,"- Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0106,,AH -0106,CCN(CC)CC,pKAH1,11.43,0,(c) κ <= 2.0,C2,Approximate,S61,,"- Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0106,,AH -0106,CCN(CC)CC,pKAH1,10.75,25,I=0.003 to 0.005,C2,Approximate,S61,,"- Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0106,,AH -0106,CCN(CC)CC,pKAH1,10.78,20,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0106,,AH -0106,CCN(CC)CC,pKAH1,10.67,25,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0106,,AH -0106,CCN(CC)CC,pKAH1,10.45,35,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0106,,AH -0106,CCN(CC)CC,pKAH1,10.21,45,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0106,,AH -0106,CCN(CC)CC,pKAH1,10.8,25,I=0.005,E3b,Uncertain,G2,,"- Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0106,,AH -0107,CCOC(CN(CC)CC)N(CC)CC,pKAH1,10.11,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-diethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0107,,AH -0107,CCOC(CN(CC)CC)N(CC)CC,pKAH2,8.61,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-diethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0107,,AH -0108,CCN(CC)CCC(=O)C(c1ccccc1)c1ccccc1,pKAH1,10.17,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0108,,AH -0108,CCN(CC)CCC(=O)C(c1ccccc1)c1ccccc1,pKAH2,8.38,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0108,,AH -0109,CCN(CC)CCC(=O)C(c1ccccc1)c1ccccc1,pKAH1,9.55,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-diethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0109,,AH -0111,CCN(CC)CCO,pKAH1,9.87,20,C=0.05,E3bh,Approximate,A61,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0111,,AH -0112,CCN(C)C,pKAH1,10.16,20,,C,,H23,,,"ethane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0112,,AH -0113,CCOC(CN(C)C)N(C)C,pKAH1,9.77,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0113,,AH -0113,CCOC(CN(C)C)N(C)C,pKAH2,8.19,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0113,,AH -0115,CN(C)CCC(=O)C(c1ccccc1)c1ccccc1,pKAH1,8.71,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-dimethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0115,,AH -0117,CN(C)CCO,pKAH1,9.31,20,C=0.05,E3bh,Approximate,A61,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0117,,AH -0118,CNCCOC(c1ccccc1)c1ccccc1,pKAH1,9.67,0,"I=0.6, ""mixed"" constant",E3bg,Approximate,A64,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0118,,AH -0118,CNCCOC(c1ccccc1)c1ccccc1,pKAH1,9.12,25,"I=0.6, ""mixed"" constant",E3bg,Approximate,A64,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0118,,AH -0118,CNCCOC(c1ccccc1)c1ccccc1,pKAH1,9.00,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0118,,AH -0118,CNCCOC(c1ccccc1)c1ccccc1,pKAH1,8.98,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0118,,AH -0119,CCNCC,pKAH1,11.09,20,(c) I=0.05 to 40,E2b,Reliable,E31,Thermodynamic quantities are derived from the results,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,10.489,40,(c) I=0.05 to 40,E2b,Reliable,E31,Thermodynamic quantities are derived from the results,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,11.35,18,C=0.04,E3bg,Approximate,B103,,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,11.88,0,"(c) κ<=2.0, I=0.006 to 0.008",C2,Approximate,S61,,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,11.04,25,"(c) κ<=2.0, I=0.006 to 0.008",C2,Approximate,S61,,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,10.98,25,I=0.01,E3bh,Approximate,H16,,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,11.11,20,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,10.98,25,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,10.76,35,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,10.5,45,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,11.88,0,C=0.04,E3dg,Uncertain,P10,,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0119,CCNCC,pKAH1,11.16,25,C=0.01,E3dg,,G21,,"- Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0119,,AH -0120,CCN(C)CC,pKAH1,10.46,20,,C,,H23,,,"ethane, N-ethyl-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0120,,AH -0121,OCCNCC(O)O,pKAH1,8.2906,0,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,8.1734,5,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,8.0674,10,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.9632,15,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.8611,20,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.7624,25,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.6661,30,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.5707,35,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.4773,40,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.3875,45,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.2992,50,"(m) I=0.004 to 0.1. -From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.87,20,"(m), I=0.005 to 0.1 -From ref and extrapolation to m=0",E1ch,,B34,,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.77,25,"(m), I=0.005 to 0.1 -From ref and extrapolation to m=0",E1ch,,B34,,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.68,30,"(m), I=0.005 to 0.1 -From ref and extrapolation to m=0",E1ch,,B34,,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.82,22,I=0.01,E3ah,Approximate,H16,,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.75,26,I=0.01,E3ah,Approximate,H16,,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0121,OCCNCC(O)O,pKAH1,7.82,20,I=0.002 to 0.04,E3bh,Approximate,A62,,- pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0121,,AH -0122,OCCNCCO,pKAH1,8.92,23,I=0.01,E3dh,Approximate,H16,,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,8.97,20,I=0.002 to 0.04,E3bh,Approximate,A62,,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,9.55,0,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,9.404,5,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,9.268,10,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,9.133,15,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,9.005,20,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,8.883,25,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,8.759,30,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,8.632,35,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,8.518,40,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,8.406,45,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,8.297,50,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0122,OCCNCCO,pKAH1,8.96,25,"(m), I=0.009 to 0.1",,,C28,,- pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0122,,AH -0123,OCCCNCCO,pKAH1,8.52,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0123,,AH -0123,OCCCNCCO,pKAH1,8.31,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0123,,AH -0123,OCCCNCCO,pKAH1,8.13,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0123,,AH -0123,OCCCNCCO,pKAH1,7.87,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0123,,AH -0123,OCCCNCCO,pKAH1,8.3,,C=0.005 to 0.1,O2,Uncertain,H21,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0123,,AH -0124,NCCOP(=O)(O)O,pKAH1,<1,20,(c),E3bg,,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH3,10.89,20,(c),E3bg,Approximate,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.837,5,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.832,10,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.831,15,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.833,20,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.838,25,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.845,30,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.853,35,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.865,40,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.879,45,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH2,5.891,50,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0124,NCCOP(=O)(O)O,pKAH3,10.33,25,"I=0.03, fH+ taken = f+/-(HCl)",E3bg,Approximate,D6,,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0124,,AH -0125,NCCOS(=O)(=O)O,pKAH1,9.135,25,"I=0.014, fH+ taken=f+/-(HCl)",E3bg,Reliable,D6,,,2-Aminoethyl hydrogen sulphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0125,,AH -0127,NCCSSCCN,pKAH1,9.16,20,I=0.15,E3bg,Uncertain,H38,,,Bis(2-aminoethyl)disulphide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0127,,AH -0127,NCCSSCCN,pKAH2,8.82,20,I=0.15,E3bg,Uncertain,H38,,,Bis(2-aminoethyl)disulphide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0127,,AH -0128,CN(C)C(CSCC(N(C)C)N(C)C)N(C)C,pKAH1,9.1,22,C=0.03,"E3bg, R3b",Uncertain,R33,,,Bisdimethylaminoethyl sulphide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0128,,AH -0128,CN(C)C(CSCC(N(C)C)N(C)C)N(C)C,pKAH2,8.0,22,C=0.03,"E3bg, R3b",Uncertain,R33,,,Bisdimethylaminoethyl sulphide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0128,,AH -0131,C[N+]([O-])(CCCl)CCCl,pKAH1,3.23,37,,,,A79,,,Methylbis(2-chloroethyl)amine N-oxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0131,,AH -0133,CC[N+]([O-])(CC)CC,pKAH1,5.13,20,,E,,N31,,,Triethylamine N-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0133,,AH -0134,CC(=O)NCC(C)C,pKAH1,0.01,<25,,O6,Uncertain,G30,,,"propane, 1-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0134,,AH -0134,CC(=O)NCC(C)C,pKAH2,-1.98,<25,,O6,Uncertain,G30,,,"propane, 1-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0134,,AH -0135,CC(=O)NC(C)(C)C,pKAH1,0.32,<25,,O6,Uncertain,G30,,,"propane, 2-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0135,,AH -0136,CC(=O)CCCN(C)C,pKAH1,9.07,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-acetyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0136,,AH -0137,CC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C,pKAH1,9.53,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-acetyl-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0137,,AH -0138,CCCN,pKAH1,10.708,20,(c) I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results,"- Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0138,,AH -0138,CCCN,pKAH1,10.047,40,(c) I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results,"- Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0138,,AH -0138,CCCN,pKAH1,10.69,25,C=0.01,E3ag,Approximate,S62,,"- Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0138,,AH -0138,CCCN,pKAH1,10.65,23,C=0.01,E3bg,Approximate,G20,,"- Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0138,,AH -0138,CCCN,pKAH1,10.75,25,C=0.01,E3dg,Approximate,G21,,"- Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0138,,AH -0138,CCCN,pKAH1,11.58,0,I not given,E3dg,Uncertain,P10,,"- Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0138,,AH -0139,CC(C)N,pKAH1,11.54,0,I not given,E3dg,Uncertain,P10,,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0139,,AH -0139,CC(C)N,pKB,3.4,room_temp.,I not given,E3dg,Uncertain,N28,,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0139,,B -0139,CC(C)N,pKAH1,10.63,,No details,,Uncertain,H16,,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0139,,AH -0140,NCCCNCCCN,pKAH1,11.70,0,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0140,,AH -0140,NCCCNCCCN,pKAH2,8.98,0,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0140,,AH -0140,NCCCNCCCN,pKAH3,8.98,0,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0140,,AH -0140,NCCCNCCCN,pKAH1,10.12,50,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0140,,AH -0140,NCCCNCCCN,pKAH2,9.19,50,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0140,,AH -0140,NCCCNCCCN,pKAH3,7.62,50,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0140,,AH -0141,NCCCCNCCCN,pKAH1,10.1,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0141,,AH -0141,NCCCCNCCCN,pKAH2,9.1,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0141,,AH -0141,NCCCCNCCCN,pKAH3,6.5,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0141,,AH -0142,NCCCBr,pKAH1,8.93,21,Neutral molecule cyclizes rapidly,Rapid E3ag,Uncertain,G19,,,"propane, 1-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0142,,AH -0143,CC(C)(N)C#N,pKAH1,5.3,29,"C between 0.05 and 0.1, “mixed” constant",E3bg,Uncertain,S60,,,"propane, 2-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0143,,AH -0144,NC(CO)(CO)CO,pKAH1,8.221,20,"(m) I=0.005 to 0.2 -From ref. and extrapolation to m=0",E3a,Reliable,B31,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.076,25,"(m) I=0.005 to 0.2 -From ref. and extrapolation to m=0",E3a,Reliable,B31,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,7.937,30,"(m) I=0.005 to 0.2 -From ref. and extrapolation to m=0",E3a,Reliable,B31,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.03,25,"(m) I=0.005 to 0.2 -From ref. and extrapolation to m=0",E3bg,Approximate,G23,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.10,30,"C=0.1, I=1, ""mixed"" constant",E3bg,Approximate,B138,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.85,0,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.6774,5,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.5164,10,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.3616,15,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.2138,20,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.0746,25,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,7.9344,30,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,7.8031,35,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,7.6772,40,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,7.5543,45,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,7.4365,50,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.663,5,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.369,15,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,8.079,25,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,7.805,35,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,7.551,45,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0144,NC(CO)(CO)CO,pKAH1,7.325,55,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0144,,AH -0145,CC(N)(CO)CO,pKAH1,9.6116,0,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,9.4328,5,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,9.2658,10,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,9.1049,15,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.9508,20,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.8013,25,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.6588,30,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.5193,35,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.3854,40,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.2569,45,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.1322,50,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.790,25,(m) I=0.015 to 0.1,E,,E37,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,9.377,5,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,9.089,15,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.788,25,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.504,35,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.237,45,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,7.990,55,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.80,25,"I=0.028, fH+ taken = f+/-(HCl)",E3bg,Approximate,D6,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0145,CC(N)(CO)CO,pKAH1,8.76,25,"I=0.028, fH+ taken = f+/-(HCl)",E3bg,Approximate,G23,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0145,,AH -0146,CC(C)(C)CN,pKAH1,10.15,25,C~=0.03,E3ag,Approximate,S62,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0146,,AH -0146,CC(C)(C)CN,pKAH1,10.55,16,C=0.01,E3bg,Approximate,V12,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0146,,AH -0146,CC(C)(C)CN,pKAH1,10.40,17,C=0.01,E3dg,Approximate,G21,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0146,,AH -0146,CC(C)(C)CN,pKAH1,10.24,25,C=0.01,E3dg,Approximate,G21,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0146,,AH -0146,CC(C)(C)CN,pKAH1,10.16,20,C=0.01,E3d,Uncertain,H6,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0146,,AH -0147,CN(C)N=C(N)C(F)(F)C(F)(F)F,pKB,10.14,,No details,,Uncertain,B131,,,"propane, 1-amino-1-dimethylhydrazono-2,2,3,3,3-pentafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0147,,B -0148,NCCCO,pKAH1,9.96,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0148,,AH -0148,NCCCO,pKAH1,9.65,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0148,,AH -0148,NCCCO,pKAH1,9.38,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0148,,AH -0148,NCCCO,pKAH1,8.97,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0148,,AH -0148,NCCCO,pKAH1,10.17,18,C=0.01,E3bg,Approximate,G20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0148,,AH -0148,NCCCO,pKAH1,9.85,25,C=0.07,E3bg,Approximate,D38,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0148,,AH -0149,CC(N)CO,pKAH1,9.43,25,,E3bg,Approximate,G23,,,"propane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0149,,AH -0150,CC(C)(O)CN,pKAH1,9.25,25,"I=0.5, “mixed” constant",E3bg,Approximate,E2,,,"propane, 1-amino-2-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0150,,AH -0151,CC(C)(N)CO,pKAH1,9.72,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,G23,,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0151,,AH -0151,CC(C)(N)CO,pKAH1,9.65,25,"I=0.5, ""mixed"" constant",E3bg,Approximate,E2,,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0151,,AH -0151,CC(C)(N)CO,pKAH1,9.71,25,"I=0.1, ""mixed"" constant",E3bg,Uncertain,O5,,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0151,,AH -0152,CC(C)CN,pKAH1,10.72,25,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,"- Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0152,,AH -0152,CC(C)CN,pKAH1,10.4,35,"C=0.0008 to, extrapolation from water, ethanol mixtures",E3ag,Approximate,B135,,"- Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0152,,AH -0152,CC(C)CN,pKAH1,10.43,25,No details,C2,Approximate,H52,,"- Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0152,,AH -0152,CC(C)CN,pKAH1,10.51,20,No details,,,H6,,"- Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0152,,AH -0153,CC(C)(C)N,pKAH1,10.79,16,C=0.01,E3bg,Approximate,V12,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0153,,AH -0153,CC(C)(C)N,pKAH1,10.83,18,C=0.01,E3dg,Approximate,G21,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0153,,AH -0153,CC(C)(C)N,pKAH1,10.68,25,C=0.01,E3dg,Approximate,G21,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0153,,AH -0153,CC(C)(C)N,pKAH1,11.64,0,I not given,E3dg,Uncertain,P10,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0153,,AH -0153,CC(C)(C)N,pKAH1,10.40,20,No details,,Uncertain,H6,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0153,,AH -0153,CC(C)(C)N,pKAH1,10.45,,No details,,Uncertain,H16,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0153,,AH -0154,NCCC(Cl)(Cl)Cl,pKAH1,9.65,20,,,,N17,,,"propane, 1-amino-3,3,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0154,,AH -0155,NCCC(F)(F)F,pKAH1,5.30,,C=0.004,E3bg,Uncertain,H44,,,"propane, 1-amino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0155,,AH -0156,C[Si](C)(C)CCCN,pKAH1,10.73,25,c- 0.005,E3ag,Approximate,S62,,,"propane, 1-amino-3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0156,,AH -0157,CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1,pKAH1,9.47,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-benzoyl-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0157,,AH -0158,CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1,pKAH1,9.46,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-benzylcarbonyl-3-diethylamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0158,,AH -0159,CN(C)CCC(C(=O)Cc1ccccc1)c1ccccc1,pKAH1,8.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-benzylcarbonyl-3-dimethylamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0159,,AH -0160,CCCN(CCCl)CCCl,pKAH1,7.00,0,I=0.0025,E3bg,Approximate,C42,,,"propane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0160,,AH -0160,CCCN(CCCl)CCCl,pKAH1,6.68,25,I=0.0025,E3bg,Approximate,C42,,,"propane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0160,,AH -0161,CC(C)N(CCCl)CCCl,pKAH1,7.28,0,I=0.0025,E3bg,Approximate,C42,,,"propane, 2-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0161,,AH -0161,CC(C)N(CCCl)CCCl,pKAH1,6.98,25,I=0.0025,E3bg,Approximate,C42,,,"propane, 2-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0161,,AH -0162,CCN(CC)CCCN(CC)CC,pKAH1,10.18,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0162,,AH -0162,CCN(CC)CCCN(CC)CC,pKAH2,8.20,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0162,,AH -0162,CCN(CC)CCCN(CC)CC,pKAH1,9.75,25,Equation for calculating pKs only approximate,E3b,Uncertain,G2,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0162,,AH -0162,CCN(CC)CCCN(CC)CC,pKAH2,8.60,25,Equation for calculating pKs only approximate,E3b,Uncertain,G2,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0162,,AH -0163,CCN(CC)CC(O)CN(CC)CC,pKAH1,9.80,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0163,,AH -0163,CCN(CC)CC(O)CN(CC)CC,pKAH2,7.74,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0163,,AH -0164,CC(CN(C)C)N(C)C,pKAH1,9.49,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"propane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0164,,AH -0164,CC(CN(C)C)N(C)C,pKAH2,5.40,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"propane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0164,,AH -0165,CN(C)CCCN(C)C,pKAH1,9.8,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0165,,AH -0165,CN(C)CCCN(C)C,pKAH2,7.7,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0165,,AH -0170,CCCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,pKAH1,10.38,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-butylcarbonyl-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0170,,AH -0171,CCCC(N)=O,pKAH1,-0.43,~20,,O6,Approximate,K14,,,"propane, 1-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0171,,AH -0172,CC(C)(C)CC(N)=O,pKAH1,-0.32,~20,,O6,Approximate,K14,,,"propane, 1-carbamoyl-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0172,,AH -0173,CC(C)C(N)=O,pKAH1,-0.42,~20,,O6,Approximate,K14,,,"propane, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0173,,AH -0174,CC(C)(C)C(N)=O,pKAH1,-0.28,~20,,O6,Approximate,K14,,,"propane, 2-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0174,,AH -0175,CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1,pKAH1,10.59,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-carboxy-3-diethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0175,,AH -0176,CC(CC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C,pKAH1,10.88,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-carboxy-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0176,,AH -0177,CCN(CC)CCCC#N,pKAH1,9.29,25,C=0.01,E3bg,Approximate,S75,,,"propane, 1-cyano-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0177,,AH -0178,CCN(CC)C(C)(C)C#N,pKAH1,9.13,25,C=0.01,E3bg,Approximate,S75,,,"propane, 2-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0178,,AH -0178,CCN(CC)C(C)(C)C#N,pKAH1,7.7,Neutral molecule unstable,Rapid titration,,Uncertain,R10,,,"propane, 2-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0178,,AH -0179,CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1,pKAH1,9.08,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-cyano-3-diethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0179,,AH -0180,CN(C)CCC(C#N)(c1ccccc1)c1ccccc1,pKAH1,8.26,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-cyano-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0180,,AH -0181,CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1,pKAH1,7.85,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-cyano-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0181,,AH -0181,CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1,pKAH1,8.16,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-cyano-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0181,,AH -0182,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,pKAH1,8.68,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-cyano-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0182,,AH -0183,CC(N)CN,pKAH1,10.76,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH2,7.81,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH1,10.00,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH2,7.13,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH1,9.97,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH2,7.10,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH1,9.83,30,"I=0.65, ""mixed"" constants",E3ag,Approximate,C8,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH2,7.07,30,"I=0.65, ""mixed"" constants",E3ag,Approximate,C8,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH1,10.00,25,"I=0.5, ""mixed"" constants",E3bg,Approximate,O2,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH2,7.05,25,"I=0.5, ""mixed"" constants",E3bg,Approximate,O2,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH1,9.82,25,"I=0.5, ""mixed"" constants",,,N9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0183,CC(N)CN,pKAH2,6.61,25,"I=0.5, ""mixed"" constants",,,N9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0183,,AH -0184,NCCCN,pKAH1,10.94,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,9.03,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,10.62,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,8.64,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,10.32,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,8.33,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,9.99,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,8.02,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,10.30,25,C=0.005,E3bg,Approximate,G8,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,8.29,25,C=0.005,E3bg,Approximate,G8,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,10.64,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,8.88,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,11.50,0,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,9.69,0,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,9.95,49,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,8.21,49,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,10.72,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,I14,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,8.98,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,I14,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,10.58,20,I=0.15,E3bg,Approximate,H38,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,8.94,20,I=0.15,E3bg,Approximate,H38,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH1,9.8,25,C=0.0004 formula for calculating pKs only approximate,E3b,Uncertain,G3,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0184,NCCCN,pKAH2,8.8,25,C=0.0004 formula for calculating pKs only approximate,E3b,Uncertain,G3,,"- Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0184,,AH -0185,NCC(CN)CN,pKAH1,10.51,22+1,"C=0.04, I=1(KNO3), concentration constants",E3bg,Uncertain,S67,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0185,,AH -0185,NCC(CN)CN,pKAH2,8.86,22+1,"C=0.04, I=1(KNO3), concentration constants",E3bg,Uncertain,S67,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0185,,AH -0185,NCC(CN)CN,pKAH3,6.90,22+1,"C=0.04, I=1(KNO3), concentration constants",E3bg,Uncertain,S67,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0185,,AH -0186,NC(CC(N)=NO)=NO,pKAH1,4.73,25,"C=0.001, I~0.006",E3bg,Uncertain,P8,,,"propane, 1,3-diamino-1,3-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0186,,AH -0187,CC(C)(CN)CN,pKAH1,11.22,0,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0187,,AH -0187,CC(C)(CN)CN,pKAH2,9.07,0,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0187,,AH -0187,CC(C)(CN)CN,pKAH1,10.22,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0187,,AH -0187,CC(C)(CN)CN,pKAH2,8.18,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0187,,AH -0187,CC(C)(CN)CN,pKAH1,9.65,50,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0187,,AH -0187,CC(C)(CN)CN,pKAH2,7.55,50,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0187,,AH -0188,NCC(O)CN,pKAH1,9.96,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH2,8.12,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH1,9.69,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH2,7.93,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH1,9.42,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH2,7.68,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH1,9.14,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH2,7.38,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH1,10.65,0,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH2,9.14,0,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH1,9.68,30,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH2,8.23,30,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH1,9.11,50,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH2,7.69,50,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH1,9.57,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0188,NCC(O)CN,pKAH2,7.94,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0188,,AH -0189,CC(C)(N)CN,pKAH1,10.74,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0189,,AH -0189,CC(C)(N)CN,pKAH2,7.41,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0189,,AH -0189,CC(C)(N)CN,pKAH1,10.00,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0189,,AH -0189,CC(C)(N)CN,pKAH2,6.79,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0189,,AH -0190,CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1,pKAH1,11.59,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-diethylamino-3-ethoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0190,,AH -0192,CC(O)CN(CC(C)O)CC(C)O,pKAH1,7.86,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0192,,AH -0192,CC(O)CN(CC(C)O)CC(C)O,pKAH1,7.65,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0192,,AH -0192,CC(O)CN(CC(C)O)CC(C)O,pKAH1,7.34,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0192,,AH -0192,CC(O)CN(CC(C)O)CC(C)O,pKAH1,7.18,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0192,,AH -0193,CC(C)CN(CC(C)C)CC(C)C,pKAH1,10.32,,No details,,Uncertain,H16,,,"propane, 1-di-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0193,,AH -0194,CCCN(C)C,pKAH1,10.16,20,C=0.04,C,,H23,,,"propane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0194,,AH -0194,CCCN(C)C,pKAH1,9.17,,C=0.04,E3dg,Uncertain,C3,,,"propane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0194,,AH -0195,CC(C)N(C)C,pKAH1,10.47,20,,C,,H23,,,"propane, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0195,,AH -0198,CN(C)CCC(c1ccccc1)c1ccccc1,pKAH1,9.35,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-dimethylamino-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0198,,AH -0199,CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,pKAH1,9.87,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-ethoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0199,,AH -0200,CCOC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,pKAH1,10.12,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-ethoxycarbonyl-1-methyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0200,,AH -0201,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,pKAH1,9.18,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-dimethylamino-3-ethylcarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0201,,AH -0201,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,pKAH1,8.96,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-ethylcarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0201,,AH -0202,CC(C)CN(C)C,pKAH1,10.08,20,,C,,H23,,,"propane, 1-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0202,,AH -0203,CN(C)C(C)(C)C,pKAH1,10.69,20,,C,,H23,,,"propane, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0203,,AH -0205,CCCN(CCC)CCC,pKAH1,10.65,,No details,,Uncertain,H16,,,"propane, 1-dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0205,,AH -0205,CCCN(CCC)CCC,pKAH1,10.26,25,"C=0.01, no hydrolysis correction",E3bh,Uncertain,R38,,,"propane, 1-dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0205,,AH -0208,CC(O)CN(C)CCO,pKAH1,8.7,,No details,,Uncertain,B81,,,"propane, 2-hydroxy-1-(2-hydroxyethylmethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0208,,AH -0209,CC(C)=NO,pKAH1,0.99,40.2,,Cat,Uncertain,W45,,,"propane, 2-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0209,,AH -0210,CC(O)CNC(C)(C)C,pKAH1,10.0,,No details,,Uncertain,B81,,,"propane, 2-(2-hydroxypropylamino)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0210,,AH -0211,CC(C)CNCC(C)C,pKAH1,10.91,21,I=0.01,E3ah,Approximate,H16,,,"propane, 1-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0211,,AH -0211,CC(C)CNCC(C)C,pKAH1,10.5,,No details,,Uncertain,H7,,,"propane, 1-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0211,,AH -0212,CC(C)NC(C)C,pKAH1,11.13,21,I=0.01,E3ah,Approximate,H16,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0212,,AH -0212,CC(C)NC(C)C,pKAH1,10.96,28.5,I=0.01,E3ah,Approximate,H16,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0212,,AH -0212,CC(C)NC(C)C,pKAH1,11.98,0,I=0.01,E3dg,Uncertain,P10,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0212,,AH -0213,CCCNCCC,pKAH1,11.00,25,C=0.01,E3dg,Approximate,G21,,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0213,,AH -0213,CCCNCCC,pKAH1,10.91,,No details given,,Uncertain,H16,,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0213,,AH -0213,CCCNCCC,pKAH1,10.88,25,"C=0.01, no hydrolysis correction",E3bh,Uncertain,R38,,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0213,,AH -0214,NCC(N)CN,pKAH1,9.59,20,"I=0.1, C~0.001, ""mixed"" constants",E3bg,Approximate,P60,,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0214,,AH -0214,NCC(N)CN,pKAH2,7.95,20,"I=0.1, C~0.001, ""mixed"" constants",E3bg,Approximate,P60,,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0214,,AH -0214,NCC(N)CN,pKAH3,3.72,20,"I=0.1, C~0.001, ""mixed"" constants",E3bg,Approximate,P60,,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0214,,AH -0215,CC(C)NC[Si](C)(C)C,pKB,3.20,room_temp.,,E3bg,Uncertain,N28,,,"propane, 2-trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0215,,B -0216,C=CCNCC=C,pKAH1,9.29,25,C=0.01,E3dg,Approximate,G21,,,"prop-2-ene, 1-allylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0216,,AH -0217,C=CCN,pKAH1,9.49,25,C=0.01,E3dg,Approximate,G21,,,"prop-2-ene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0217,,AH -0217,C=CCN,pKAH1,9.53,,C=0.01,,,M10,,,"prop-2-ene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0217,,AH -0218,NCC=C(Cl)Cl,pKAH1,9.47,20,,,,N17,,,"prop-2-ene, 1-amino-3,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0218,,AH -0220,C=CCN(CC=C)CC=C,pKAH1,8.31,25,C=0.01,E3dg,Approximate,G21,,,"prop-2-ene, 1-diallylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0220,,AH -0221,C=CCN(C)C,pKAH1,8.64,,C=0.04,E3dg,Uncertain,C3,,,"prop-2-ene, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0221,,AH -0223,C=CCNC,pKAH1,10.11,,No details,,Uncertain,H7,,,"prop-2-ene, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0223,,AH -0225,C#CCN,pKAH1,8.15,,,,,C21,,,"prop-2-yne, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0225,,AH -0225,C#CCN,pKAH1,8.15,,,,,M10,,,"prop-2-yne, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0225,,AH -0226,C#CCN(C)C,pKAH1,6.97,,C=0.04,E3dg,Uncertain,C3,,,"prop-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0226,,AH -0227,C#CCN(CC#C)CC#C,pKAH1,3.09,,,,,C21,,,"prop-2-yne, 1-diprop-2-ynylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0227,,AH -0228,C#CCNCC#C,pKAH1,6.10,,,,,C21,,,"prop-2-yne, 1-prop-2-ynylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0228,,AH -0229,CCCCNC(C)=O,pKAH1,0.15,<25,,O6,Uncertain,G30,,,"butane, 1-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0229,,AH -0229,CCCCNC(C)=O,pKAH2,-2.27,<25,,O6,Uncertain,G30,,,"butane, 1-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0229,,AH -0230,CCC(C)NC(C)=O,pKAH1,0.10,<25,,O6,Uncertain,G30,,,"butane, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0230,,AH -0231,CC(=O)CCCCN(C)C,pKAH1,9.62,24.5,C=0.02,E3bg,Approximate,A6,,,"butane, 1-acetyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0231,,AH -0232,CCCCN,pKAH1,10.777,20,(c) I=0.05 to 0.20,E2b,Reliable,E31,Thermodynamic quantities are derived from the results,"- Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0232,,AH -0232,CCCCN,pKAH1,10.106,40,(c) I=0.05 to 0.20,E2b,Reliable,E31,Thermodynamic quantities are derived from the results,"- Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0232,,AH -0232,CCCCN,pKAH1,10.72,20,I=0.01,E3ab,Approximate,H16,,"- Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0232,,AH -0232,CCCCN,pKAH1,10.61,25,"C=0.0004 to 0.07, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,"- Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0232,,AH -0232,CCCCN,pKAH1,10.77,16,C=0.01,E3bg,Approximate,V12,,"- Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0232,,AH -0232,CCCCN,pKAH1,10.66,25,C=0.01,E3dg,Approximate,G21,,"- Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0232,,AH -0232,CCCCN,pKAH1,11.59,0,"I not given, ""mixed"" constant",E3dg,Uncertain,P10,,"- Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0232,,AH -0233,CCC(C)N,pKAH1,10.56,,No details,,Uncertain,H16,,,"butane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0233,,AH -0234,CCN(CC)CCCCN,pKAH1,10.3,25,"C=0.0004, equation for calculating only approximate",E3bg,Uncertain,G3,,,"butane, 1-amino-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0234,,AH -0234,CCN(CC)CCCCN,pKAH2,9.2,25,"C=0.0004, equation for calculating only approximate",E3bg,Uncertain,G3,,,"butane, 1-amino-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0234,,AH -0235,CN(C)N=C(N)C(F)(F)C(F)(F)C(F)(F)F,pKB,10.17,,No details,,Uncertain,B131,,,"butane, 1-amino-1-dimethylhydrazono-2,2,3,3,4,4,4-heptafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0235,,B -0236,NCCCCO,pKAH1,10.35,20,C=0.01,E3bg,Approximate,G20,,,"butane, 1-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0236,,AH -0237,CCC(N)CO,pKAH1,9.52,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,G23,,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0237,,AH -0237,CCC(N)CO,pKAH1,9.55,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0237,,AH -0238,CCC(N)(CO)CO,pKAH1,8.80,25,,E3bg,Approximate,G23,,,"butane, 2-amino-1-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0238,,AH -0239,CC(=NO)C(C)(C)N,pKAH1,9.12,24.2,"I=0.27,""mixed"" constant",E3bg,Approximate,M61,,,"butane, 2-amino-3-hydroxyimino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0239,,AH -0240,CCC(C)CN,pKAH1,10.64,,No details,,Uncertain,H16,,,"butane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0240,,AH -0241,CC(C)CCN,pKAH1,10.71,22,I=0.01,E3ah,Approximate,H16,,"- Other measurements: D24, T13","butane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0241,,AH -0241,CC(C)CCN,pKAH1,10.6,25,"C=0.0008 to 0.04, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,"- Other measurements: D24, T13","butane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0241,,AH -0242,CCC(C)(C)N,pKAH1,10.92,16,C=0.01,E3bg,Approximate,V12,,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0242,,AH -0242,CCC(C)(C)N,pKAH1,10.85,19,C=0.01,E3dg,Approximate,G21,,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0242,,AH -0242,CCC(C)(C)N,pKAH1,10.2,25,C=0.01,E3dg,Approximate,G21,,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0242,,AH -0243,NCCCC(Cl)(Cl)Cl,pKAH1,9.93,20,,,,N17,,,"butane, 1-amino-4,4,4-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0243,,AH -0244,CCCCN(CCCl)CCCl,pKAH1,6.95,0,I=0.0015,E3bg,Approximate,C42,,,"butane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0244,,AH -0244,CCCCN(CCCl)CCCl,pKAH1,6.61,25,I=0.0015,E3bg,Approximate,C42,,,"butane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0244,,AH -0246,CCCCNCCCC,pKAH1,11.39,21,I=0.01,E3ah,Approximate,H16,,- Other measurements: R38,"butane, 1-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0246,,AH -0246,CCCCNCCCC,pKAH1,11.25,25,C=0.01,E3dg,Approximate,G21,,- Other measurements: R38,"butane, 1-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0246,,AH -0248,CC(C)(C)CCC(N)=O,pKAH1,-0.44,~20,,O6,Approximate,K14,,,"butane, 1-carbamoyl-3,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0248,,AH -0249,CCN(CC)CCCCC#N,pKAH1,10.08,25,C=000,E3bg,Approximate,S75,,,"butane, 1-cyano-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0249,,AH -0250,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,pKAH1,8.26,25,I=0.013,E3bg,Approximate,B41,,,"butane, 1-cyano-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0250,,AH -0251,NCCCCN,pKAH1,11.15,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH2,9.71,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH1,10.80,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH2,9.35,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH1,10.50,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH2,9.04,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH1,10.26,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH2,8.83,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH1,10.82,20,"I=0.1, ""mixed' constants","E3bg, R3g",Approximate,S30,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH2,9.61,20,"I=0.1, ""mixed' constants","E3bg, R3g",Approximate,S30,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH1,10.19,25,"C=0.005, pKs probably not corrected for overlap",E3bg,Uncertain,G8,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0251,NCCCCN,pKAH2,8.78,25,"C=0.005, pKs probably not corrected for overlap",E3bg,Uncertain,G8,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0251,,AH -0252,CC(N)C(C)N,pKAH1,10.69,0,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0252,,AH -0252,CC(N)C(C)N,pKAH2,7.60,0,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0252,,AH -0252,CC(N)C(C)N,pKAH1,10.00,25,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0252,,AH -0252,CC(N)C(C)N,pKAH2,6.91,25,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0252,,AH -0253,CC(N)C(C)N,pKAH1,10.63,0,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0253,,AH -0253,CC(N)C(C)N,pKAH2,7.55,0,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0253,,AH -0253,CC(N)C(C)N,pKAH1,9.97,25,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0253,,AH -0253,CC(N)C(C)N,pKAH2,6.92,25,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0253,,AH -0254,NC(CCC(N)=NO)=NO,pKAH1,5.93,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"butane, 1,4-diamino-1,4-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0254,,AH -0254,NC(CCC(N)=NO)=NO,pKAH2,3.01,25 (assumed),"C=0.001, I~0.006",E3bg,Uncertain,P8,,,"butane, 1,4-diamino-1,4-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0254,,AH -0255,CC(C)(N)C(C)(C)N,pKAH1,10.73,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0255,,AH -0255,CC(C)(N)C(C)(C)N,pKAH2,7.18,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0255,,AH -0255,CC(C)(N)C(C)(C)N,pKAH1,10.13,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0255,,AH -0255,CC(C)(N)C(C)(C)N,pKAH2,6.56,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0255,,AH -0256,CCCCN(CCCC)CCCC,pKAH1,9.93,25,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0256,,AH -0256,CCCCN(CCCC)CCCC,pKAH1,11.04,,"κ=0.2, C<=0.000218",C2,Uncertain,D2,,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0256,,AH -0257,CCCCN(C)C,pKAH1,10.19,20,,C,,H23,,,"butane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0257,,AH -0258,CCC(C)N(C)C,pKAH1,10.57,20,,C,,H23,,,"butane, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0258,,AH -0259,CC(CC(c1ccccc1)c1ccccc1)N(C)C,pKAH1,9.43,25,I=0.013,E3bg,Approximate,B41,,,"butane, 2-dimethylamino-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0259,,AH -0260,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,pKAH1,8.94,25,I=0.013,E3bg,Approximate,B41,,,"butane, 2-dimethylamino-4-ethylcarbonyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0260,,AH -0260,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,pKAH1,10.12,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"butane, 2-dimethylamino-4-ethylcarbonyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0260,,AH -0261,CC(CCN(C)C)NN,pKAH1,9.23,20,C=0.01,E3bg,Approximate,E3,,,"butane, 1-dimethylamino-3-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0261,,AH -0261,CC(CCN(C)C)NN,pKAH2,5.90,20,C=0.01,E3bg,Approximate,E3,,,"butane, 1-dimethylamino-3-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0261,,AH -0262,N=C(NN)C(F)(F)C(F)(F)C(F)(F)F,pKB,10.76,,No details,,Uncertain,B131,,,"butane, 1,1,1,2,2,3,3-heptafluoro-4-hydrazino-4-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0262,,B -0263,CC(C)CCNCCC(C)C,pKAH1,10.94,27.8,"I=0.004, extrapolation from water, alcohol mixtures",E3ah,Uncertain,H16,,,"butane, 1-isoamylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0263,,AH -0264,CCN(CC)C(C)C=C(c1cccs1)c1cccs1,pKAH1,8.85,25,I=0.013,E3bg,Approximate,B42,,,"but-1-ene, 3-diethylamino-1,1-dithienyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0264,,AH -0265,CC(C=C(c1ccccc1)c1ccccc1)N(C)C,pKAH1,9.21,25,I=0.013,E3bg,Approximate,B42,,,"but-1-ene, 3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0265,,AH -0266,CC(C=C(c1cccs1)c1cccs1)N(C)C,pKAH1,8.90,25,I=0.013,E3bg,Approximate,B42,,,"but-1-ene, 3-dimethylamino-1,1-dithienyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0266,,AH -0267,NCCC=C(Cl)Cl,pKAH1,10.12,20,,,,N17,,,"but-3-ene, 1-amino-4,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0267,,AH -0268,C#CCCN(C)C,pKAH1,8.25,,C=0.04,E3dg,Uncertain,C3,,,"but-3-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0268,,AH -0270,CCN=CC=CC=CNCC,pKAH1,11.90,25,,O1,Approximate,S29,,,"penta-1,3-diene, 1-ethylamino-5-ethylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0270,,AH -0272,CCCCCN,pKAH1,10.71,22,I=0.01,E3ah,Approximate,H16,,"- Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0272,,AH -0272,CCCCCN,pKAH1,10.63,25,"C=0.0008 to, 0.05, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,"- Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0272,,AH -0272,CCCCCN,pKAH1,10.64,25,C=0.01,E3dg,Approximate,G21,,"- Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0272,,AH -0272,CCCCCN,pKAH1,10.57,25,"C=0.01, no hydrolysis correction",E3bh,Uncertain,R38,,"- Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0272,,AH -0273,CCC(N)CC,pKAH1,10.59,17,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0273,,AH -0273,CCC(N)CC,pKAH1,10.42,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0273,,AH -0274,NCCCCCBr,pKAH1,9.62,21,Neutral molecule cyclizes rapidly,Rapid E3ag,Uncertain,G19,,,"pentane, 1-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0274,,AH -0275,CCN(CC)CCCC(C)N,pKAH1,10.1,25,"C=0.0004, equation for calculating pKs only approximate",E3bg,Uncertain,G3,,,"pentane, 2-amino-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0275,,AH -0275,CCN(CC)CCCC(C)N,pKAH2,9.55,25,"C=0.0004, equation for calculating pKs only approximate",E3bg,Uncertain,G3,,,"pentane, 2-amino-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0275,,AH -0276,CC(C)C(N)C(C)C,pKAH1,10.4,17,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0276,,AH -0276,CC(C)C(N)C(C)C,pKAH1,10.23,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0276,,AH -0277,CCC(N)(CC)CC,pKAH1,10.74,18,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0277,,AH -0277,CCC(N)(CC)CC,pKAH1,10.59,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0277,,AH -0277,CCC(N)(CC)CC,pKAH1,10.97,18,C=0.01,E3bg,Approximate,V12,,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0277,,AH -0278,NCCCCCO,pKAH1,10.46,23,C=000,E3bg,Approximate,G20,,,"pentane, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0278,,AH -0279,CCC(C)(N)CC,pKAH1,11.01,16,C=0.01,E3bg,Approximate,V12,,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0279,,AH -0279,CCC(C)(N)CC,pKAH1,10.78,18,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0279,,AH -0279,CCC(C)(N)CC,pKAH1,10.63,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0279,,AH -0280,NCCCCC(Cl)(Cl)Cl,pKAH1,10.12,20,,,,N17,,,"pentane, 1-amino-5,5,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0280,,AH -0281,CC(C)(C)CC(C)(C)N,pKAH1,10.84,20,C=0.01,E3dg,Approximate,G21,,,"pentane, 2-amino-2,4,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0281,,AH -0281,CC(C)(C)CC(C)(C)N,pKAH1,10.73,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 2-amino-2,4,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0281,,AH -0282,CCCCCNCCCCC,pKAH1,11.16,26,"I=0.002, extrapolation from water, alcohol mixtures",E3ah,Uncertain,H16,,,"pentane, 1-amylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0282,,AH -0283,CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC,pKB1,6.93,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-n-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0283,,B -0283,CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC,pKB2,8.31,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-n-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0283,,B -0284,CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C,pKB1,7.11,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-t-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0284,,B -0284,CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C,pKB2,8.08,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-t-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0284,,B -0286,CCN(CC)CCCCCC#N,pKAH1,10.46,25,C=0.01,E3bg,Approximate,S75,,,"pentane, 1-cyano-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0286,,AH -0287,NCCCCCN,pKAH1,10.25,25,C=0.005 probably not corrected for overlap,E3bg,Uncertain,G8,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0287,,AH -0287,NCCCCCN,pKAH2,9.13,25,C=0.005 probably not corrected for overlap,E3bg,Uncertain,G8,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0287,,AH -0287,NCCCCCN,pKAH1,10.96,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Uncertain,S30,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0287,,AH -0287,NCCCCCN,pKAH2,10.02,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Uncertain,S30,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0287,,AH -0288,CC(C)C(C(C)C)N(C)C,pKAH1,10.06,20,C=0.002,E3dg,Approximate,G21,,,"pentane, 2,4-dimethyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0288,,AH -0288,CC(C)C(C(C)C)N(C)C,pKAH1,9.96,25,C=0.002,E3dg,Approximate,G21,,,"pentane, 2,4-dimethyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0288,,AH -0289,CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C,pKB1,6.99,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0289,,B -0289,CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C,pKB2,8.28,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0289,,B -0290,CNCC(F)(F)C(F)(F)C(F)(F)CNC,pKB1,7.18,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0290,,B -0290,CNCC(F)(F)C(F)(F)C(F)(F)CNC,pKB2,8.30,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0290,,B -0291,CC(=CC(C)=Nc1ccccc1)Nc1ccccc1,pKAH1,7.2,25,"I=0.0014, sparingly soluble, hydrolyses rapidly",Rapid E3bh,Uncertain,S29,,,"pent-2-ene, 2-anilino-4-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0291,,AH -0292,C#CCCCN(C)C,pKAH1,8.80,,C=0.04,E3dg,Uncertain,C3,,,"pent-4-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0292,,AH -0293,CCCCCCN,pKAH1,10.64,25,"C=0.0008 to 0.05, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0293,,AH -0293,CCCCCCN,pKAH1,10.56,25,C=0.02,E3dg,Approximate,D24,,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0293,,AH -0293,CCCCCCN,pKAH1,11.62,0,I not given,E3ag,Uncertain,P10,,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0293,,AH -0294,NCCCCCCBr,pKAH1,10.60,21,Neutral molecule cyclizes rapidly,Rapid E3ag,Uncertain,G19,,,"hexane, 1-amino-6-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0294,,AH -0296,NCCCCCCO,pKAH1,10.60,21,C=0.01,E3bg,Approximate,G20,,,"hexane, 1-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0296,,AH -0297,CC(=NO)C(C)(C)CCCN,pKAH1,9.14,24.2,"I=0.27, ""mixed"" constant",E3bg,Approximate,M61,,,"hexane, 1-amino-5-hydroxyimino-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0297,,AH -0298,CCCCNCCCCCCNCCCC,pKB1,2.72,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0298,,B -0298,CCCCNCCCCCCNCCCC,pKB2,2.91,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0298,,B -0299,CC(C)(C)NCCCCCCNC(C)(C)C,pKB1,2.98,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0299,,B -0299,CC(C)(C)NCCCCCCNC(C)(C)C,pKB2,3.00,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0299,,B -0301,CC(C)NCCCCCCNC(C)C,pKB1,2.79,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0301,,B -0301,CC(C)NCCCCCCNC(C)C,pKB2,3.06,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0301,,B -0302,NCCCCCCN,pKAH1,11.857,0,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH2,10.762,0,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH1,11.468,10,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH2,10.375,10,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH1,11.105,20,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH2,10.014,20,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH1,10.930,25,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2) -(Interpolated)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH2,9.830,25,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2) -(Interpolated)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH1,10.763,30,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH2,9.674,30,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH1,10.441,40,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH2,9.354,40,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH1,10.137,50,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH2,9.052,50,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH1,9.850,60,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0302,NCCCCCCN,pKAH2,8.767,60,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0302,,AH -0303,CCCCCCNCCCCCC,pKAH1,11.01,25,"C=0.0008 to 0.03, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"hexane, 1-hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0303,,AH -0304,N=C(NN)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,pKB,10.83,,No details,,Uncertain,B131,,,"hexane, undecafluoro-1-hydrazino-1-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0304,,B -0305,C#CCCCCN(C)C,pKAH1,9.16,,C=0.04,E3dg,Uncertain,C3,,,"hex-5-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0305,,AH -0306,CCCCCCCN,pKAH1,10.66,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"heptane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0306,,AH -0307,CCCCCC(C)N,pKAH1,11.13,19,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,V12,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0307,,AH -0307,CCCCCC(C)N,pKAH1,10.8,19,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0307,,AH -0307,CCCCCC(C)N,pKAH1,10.67,25,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0307,,AH -0308,CCCCCC(C)(C)N,pKAH1,10.92,16,C=0.01,E3bg,Approximate,V12,,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0308,,AH -0308,CCCCCC(C)(C)N,pKAH1,10.71,18,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0308,,AH -0308,CCCCCC(C)(C)N,pKAH1,10.56,25,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0308,,AH -0309,CC(C)CCCC(C)N,pKAH1,10.28,25,C=0.0006 to 0.002,E3d,Uncertain,L14,,,"heptane, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0309,,AH -0311,CCCCCC(C)NC,pKAH1,10.99,17,C=0.005,E3dg,Approximate,G21,,,"heptane, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0311,,AH -0311,CCCCCC(C)NC,pKAH1,10.82,25,C=0.005,E3dg,Approximate,G21,,,"heptane, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0311,,AH -0313,CCCCCCCCN,pKAH1,10.65,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0313,,AH -0313,CCCCCCCCN,pKAH1,11.18,18.5,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,V12,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0313,,AH -0313,CCCCCCCCN,pKAH1,10.70,19,C=0.005,E3dg,Approximate,G21,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0313,,AH -0313,CCCCCCCCN,pKAH1,10.57,25,C=0.005,E3dg,Approximate,G21,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0313,,AH -0314,CCCCCCC(C)N,pKAH1,10.49,25,C=0.02,E3dg,Approximate,D24,,,"octane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0314,,AH -0315,CC(=NO)C(C)(C)CCCCCN,pKAH1,9.12,24.2,"I=0.27, ""mixed"" constant",E3bg,Approximate,M61,,,"octane, 1-amino-7-hydroxyimino-6,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0315,,AH -0316,CCCCCC(O)C(C)(C)N,pKAH1,9.85,25,C=0.0006 to 0.002,E3d,Uncertain,L14,,,"octane, 2-amino-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0316,,AH -0318,NCCCCCCCCN,pKAH1,11.0,20,Ref. from S22,,Uncertain,R33,,,"octane, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0318,,AH -0318,NCCCCCCCCN,pKAH2,10.1,20,Ref. from S22,,Uncertain,R33,,,"octane, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0318,,AH -0319,CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO,pKAH1,8.34,24.2,"I=0.27, “mixed” constants",E3bg,Approximate,M61,,,"octane, 4,5-diamino-2,7-bishydroxyimino-3,3,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0319,,AH -0319,CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO,pKAH2,5.58,24.2,"I=0.27, “mixed” constants",E3bg,Approximate,M61,,,"octane, 4,5-diamino-2,7-bishydroxyimino-3,3,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0319,,AH -0320,CCCCCCCCNCCCCCCCC,pKAH1,11.01,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octane, 1-octylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0320,,AH -0321,CCCCCCCCCN,pKAH1,10.64,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"Nonane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0321,,AH -0322,CCCCCCCCCCN,pKAH1,10.64,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"decane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0322,,AH -0324,CCCCCCCCCCCN,pKAH1,10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"undecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0324,,AH -0325,CCCCCCCCCCCCN,pKAH1,10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"dodecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0325,,AH -0327,CCCCCCCCCCCCNCCCCCCCCCCCC,pKAH1,11.00,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"dodecane, 1-dodecylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0327,,AH -0328,CCCCCCCCCCCCCN,pKAH1,10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"tridecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0328,,AH -0329,CCCCCCCCCCCCCNCCCCCCCCCCCCC,pKAH1,11.00,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"tridecane, 1-tridecylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0329,,AH -0330,CCCCCCCCCCCCCCN,pKAH1,10.62,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"tetradecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0330,,AH -0332,CCCCCCCCCCCCCCCN,pKAH1,10.61,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"pentadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0332,,AH -0333,CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC,pKAH1,11.00,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"pentadecane, 1-pentadecylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0333,,AH -0334,CCCCCCCCCCCCCCCCN,pKAH1,10.61,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"hexadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0334,,AH -0336,CCCCCCCCCCCCCCCCCN,pKAH1,10.60,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"heptadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0336,,AH -0337,CCCCCCCCCCCCCCCCCCN,pKAH1,10.60,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0337,,AH -0339,CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC,pKAH1,11.00,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octadecane, 1-octadecylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0339,,AH -0340,CCCCCCCCCCCCCCCCCCCCCCN,pKAH1,10.60,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"docosane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0340,,AH -0343,NC1CCCC1O,pKAH1(cis),9.70,25,C=0.15,E3d,Approximate,G7,,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0343,,AH -0343,NC1CCCC1O,pKAH1(trans),9.28,25,C=0.15,E3d,Approximate,G7,,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0343,,AH -0343,NC1CCCC1O,pKAH1,9.20,25,C=0.15,E3dh,Approximate,M59,,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0343,,AH -0344,CNC1CCCC1O,pKAH1,10.06,25,C=0.15,E3dh,Approximate,M59,,,"cyclopentane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0344,,AH -0345,CNC1CCCC1,pKAH1,10.85,25,No details,,Uncertain,M58,,,"cyclopentane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0345,,AH -0346,N=C1CCCC1,pKAH1,8.95,,,Polarogr.,,B102,,,Cyclopentanimine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0346,,AH -0347,NC1CCCCC1,pKAH1,10.66,24,I=0.01,E3ah,Approximate,H16,,- Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0347,,AH -0347,NC1CCCCC1,pKAH1,11.02,16,C=0.01,E3bg,Approximate,V12,,- Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0347,,AH -0347,NC1CCCCC1,pKAH1,10.83,18,C=0.01,E3dg,Approximate,G21,,- Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0347,,AH -0347,NC1CCCCC1,pKAH1,10.68,25,C=0.01,E3dg,Approximate,G21,,- Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0347,,AH -0348,NC1CCCCC1Cl,pKAH1,9.49,not_stated,25,,Uncertain,M58,,,"cyclohexane, 1-amino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0348,,AH -0349,NC1CCCCC1O,pKAH1(cis),9.72,25,C=0.15,E3d,Approximate,G7,,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0349,,AH -0349,NC1CCCCC1O,pKAH1(trans),9.63,25,C=0.15,E3d,Approximate,G7,,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0349,,AH -0349,NC1CCCCC1O,pKAH1,9.53,25,C=0.15,E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0349,,AH -0350,CC1CCC(O)C(N)C1,pKAH1,9.38,25,"C=0.15, isomers",E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0350,,AH -0350,CC1CCC(O)C(N)C1,pKAH1,9.44,25,"C=0.15, isomers",E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0350,,AH -0351,CC1CCCC(O)C1N,pKAH1,9.39,25,C=0.15,E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0351,,AH -0354,NCC1CCCCC1,pKAH1,10.59,18,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0354,,AH -0354,NCC1CCCCC1,pKAH1,10.49,25,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0354,,AH -0355,CC1(N)CCCCC1,pKAH1,10.36,25,No details,,Uncertain,M58,,,"cyclohexane, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0355,,AH -0358,CC1CCCC(N)C1,pKAH1(cis),10.56,25,No details,,Uncertain,M58,,,"cyclohexane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0358,,AH -0358,CC1CCCC(N)C1,pKAH1(trans),10.61,25 (assumed),No details,,Uncertain,M58,,,"cyclohexane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0358,,AH -0361,CC(C)(C)NC1CCCCC1,pKAH1,11.34,20,C=0.005,E3dg,Approximate,G21,,,"cyclohexane, t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0361,,AH -0361,CC(C)(C)NC1CCCCC1,pKAH1,11.23,25,C=0.005,E3dg,Approximate,G21,,,"cyclohexane, t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0361,,AH -0362,CNC1CCCCC1Cl,pKAH1,9.85,25,No details,,Uncertain,M58,,,"cyclohexane, 1-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0362,,AH -0365,c1ccc(CC(Cc2ccccc2)NCC2CCCCC2)cc1,pKAH1,6.95,,"Not stated, probably in 5% n-propanol",E3b,Uncertain,E4,,,"cyclohexane, (dibenzylmethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0365,,AH -0366,CN(C)C1CCCCC1,pKAH1,10.72,25,No details,,Uncertain,M58,,,"cyclohexane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0366,,AH -0367,CN(C)C1CCCCC1O,pKAH1,10.32,25,C=0.15,E3dh,Approximate,M59,,,"cyclohexane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0367,,AH -0369,CNC1CCCCC1,pKAH1,11.04,25,No details,,Uncertain,M58,,,"cyclohexane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0369,,AH -0372,C[Si](C)(C)CNC1CCCCC1,pKB,3.04,room_temp.,,E3bg,Uncertain,N28,,,"cyclohexane, trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0372,,B -0373,N=C1CCCCC1,pKAH1,9.15,,,Polarogr.,,B102,,,Cyclohexanimine,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0373,,AH -0376,CN=C1CCCCC1,pKAH1,9.43,,,Polarogr.,,B102,,,"cyclohexanimine, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0376,,AH -0377,NC1C=CCCC1,pKAH1,10.42,25,No details,,Uncertain,M58,,,"cyclohex-1-ene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0377,,AH -0378,CC1=CCCCC1N,pKAH1,10.37,25,No details,,Uncertain,M58,,,"cyclohex-1-ene, 3-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0378,,AH -0379,CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1,pKAH1,9.89,25,"I=0.002, very sparingly soluble",E3bh,Uncertain,S29,,,"cyclohex-1-ene, 1-anilino-5,5-dimethyl-3-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0379,,AH -0380,CCN=C1C=C(NCC)CC(C)(C)C1,pKAH1,12.13,25,"I=0.005 to 0.008, f+/- assumed same as for KCl",E3ah,Uncertain,S29,,,"cyclohex-1-ene, 1-ethylamino-3-ethylimino-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0380,,AH -0381,NC1CCCCCC1O,pKAH1,9.25,25,C=0.15,E3dh,Approximate,M59,,,"cycloheptane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0381,,AH -0382,NC1CCCCCC1N,pKAH1,10.48,10,"I=0.002 -Possibly the pK for the trans form",E3bg,Approximate,B60,,,"cycloheptane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0382,,AH -0382,NC1CCCCCC1N,pKAH2,6.67,10,"I=0.002 -Possibly the pK for the trans form",E3bg,Approximate,B60,,,"cycloheptane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0382,,AH -0383,CN=c1cccccc1NC,pKB,3.8,,No details,,Uncertain,B94,,,"cyclohept-1,3,5-triene, 1-methylamino-7-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0383,,B -0385,CC1(C)C2CCC1(C)C(N)C2,pKAH1(trans),10.17,25,"C=0.002, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,Bornylamine,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin0385,,AH -0387,Nc1ccccc1,pKAH1,4.603,25,"(c), C=5x10-4 -Method includes activity corrections",O5,Reliable,B66,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.686,20,"(c) -Method includes activity corrections",O5,Reliable,B65,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.606,25,"(c) -Method includes activity corrections",O5,Reliable,B65,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.527,30,"(c) -Method includes activity corrections",O5,Reliable,B65,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.445,35,"(c) -Method includes activity corrections",O5,Reliable,B65,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.366,40,"(c) -Method includes activity corrections",O5,Reliable,B65,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.620,25,"(c), I<0.01","E1cg, R4",Reliable,B1,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.630,25,"(m), m=3x10-4, I=0.05 -Method includes activity corrections",O5,Reliable,F14,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.64,25,I=0.002 to 0.008,"E3cg, R2c",Approximate,G63,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.62,18,I=0.009 to 0.019,E3bg,Approximate,B103,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.64,21,I=0.01,E3ah,Approximate,H16,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.54,28,I=0.01,E3ah,Approximate,H16,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.62,25,I=0.01,E3bg,Approximate,B53,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.60,25,"C=0.001, I=0.02",O5,Approximate,B142,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.58,25,I=0.05,O5,Approximate,B37,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.62,25,"κ=2, C=0.01 to 0.02","C1, K1b",Approximate,J5,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.780,14.8,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0",E3dg,Reliable,P11,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.596,25,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0",E3dg,Reliable,P11,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.428,34.9,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0",E3dg,Reliable,P11,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH(D2O),5.093,20,"In 99.6% D2O, deuterium gas electrode, I=0.005",E3d,Approximate,S27,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0387,Nc1ccccc1,pKAH1,4.608,20,"In water, I=0.005",E3dg,Approximate,S27,,"- Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 - - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0387,,AH -0389,CC(=O)Nc1ccccc1,pKAH1,0.5,25,Rate of inversion of sucrose,,Uncertain,H11,,- For pKs of methyl derivatives see ref. A73,"aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0389,,AH -0389,CC(=O)Nc1ccccc1,pKAH1,-1.0,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,- For pKs of methyl derivatives see ref. A73,"aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0389,,AH -0389,CC(=O)Nc1ccccc1,pKAH1,1.32,55,Rate of inversion of sucrose,Cat.,Uncertain,A73,,- For pKs of methyl derivatives see ref. A73,"aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0389,,AH -0390,CC(=O)c1ccccc1N,pKAH1,2.22,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0390,,AH -0390,CC(=O)c1ccccc1N,pKAH1,2.4,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0390,,AH -0391,CC(=O)c1cccc(N)c1,pKAH1,3.56,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0391,,AH -0391,CC(=O)c1cccc(N)c1,pKAH1,3.59,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0391,,AH -0391,CC(=O)c1cccc(N)c1,pKAH1,3.6,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0391,,AH -0392,CC(=O)c1ccc(N)cc1,pKAH1,2.75,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0392,,AH -0392,CC(=O)c1ccc(N)cc1,pKAH1,2.29,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0392,,AH -0392,CC(=O)c1ccc(N)cc1,pKAH1,2.19,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0392,,AH -0392,CC(=O)c1ccc(N)cc1,pKAH1,2.2,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0392,,AH -0393,CC(=O)N(C)c1ccccc1,pKAH1,-0.5,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"aniline, N-acetyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0393,,AH -0394,CCCN(C(C)=O)c1ccccc1,pKAH1,-0.6,25,Predicted from measurements in glacial acetic acid,,Uncertain,H7,,,"aniline, N-acetyl-N-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0394,,AH -0396,C=CCNc1ccccc1,pKAH1,4.17,25,,E3dg,Approximate,W43,,,"aniline, N-allyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0396,,AH -0397,Nc1ccccc1N,pKAH1,4.47,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,AH -0397,Nc1ccccc1N,pKAH2,1.3,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,AH -0397,Nc1ccccc1N,pKAH1,4.85,25,"-log f = AI^[1/3] -Ref. corr. by K66",,,K15,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,AH -0397,Nc1ccccc1N,pKB1,9.51,,C=4x10-5,,,C5,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,B -0397,Nc1ccccc1N,pKB2,13.28,,C=4x10-5,,,C5,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,B -0397,Nc1ccccc1N,pKAH1,4.57,20,C=4x10-5,O5,Approximate,W30,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,AH -0397,Nc1ccccc1N,pKAH2,0.80,20,"C=8x10-5, in aq. H2SO4 solutions",O6,Approximate,W30,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,AH -0397,Nc1ccccc1N,pKAH1,4.74,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,AH -0397,Nc1ccccc1N,pKAH2,0.6,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,AH -0397,Nc1ccccc1N,pKAH1,4.6,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0397,,AH -0398,Nc1cccc(N)c1,pKAH1,4.88,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH2,2.65,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH1,5.38,25,"-log f = AI^[1/3] -Ref. corr. by K66",,,K15,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH1,4.98,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH2,2.41,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH2,2.239,25,I=0.0015 to 0.01,"O6, R4",Reliable,W35,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH1,5.11,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH2,2.50,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH1,5.0,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH2,2.3,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH1,5.0,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0398,Nc1cccc(N)c1,pKAH2,2.4,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0398,,AH -0399,Nc1ccc(N)cc1,pKAH1,6.16,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH2,2.89,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH2,2.668,25,I=0.0015 to 0.01,"O6, R4",Reliable,W35,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH1,6.31,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH2,2.97,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH1,6.2,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH2,2.7,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH1,6.2,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH2,2.8,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH1,6.247,18,C=0.005 to 0.1,"E3dh, R4",Approximate,K53,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH2,2.74,18,C=0.005 to 0.1,"E3dh, R4",Approximate,K53,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH1,6.08,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH2,3.29,20,"-log f = AI^[1/3] -Ref. corr. by K66",E3a,Uncertain,K68,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH1,6.3,25,"-log f = AI^[1/3] -Ref. corr. by K66",,,K15,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKB1,7.92,,"-log f = AI^[1/3] -Ref. corr. by K66",,,C5,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,B -0399,Nc1ccc(N)cc1,pKB2,11.03,,"-log f = AI^[1/3] -Ref. corr. by K66",,,C5,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,B -0399,Nc1ccc(N)cc1,pKAH1,6.34,25,"I=0.3 ""mixed"" constant",Method not stated,Uncertain,H66,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0399,Nc1ccc(N)cc1,pKAH2,3.11,25,"I=0.3 ""mixed"" constant",Method not stated,Uncertain,H66,,- Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0399,,AH -0400,Nc1ccc(C(=O)c2ccc(N)cc2)cc1,pKAH1,2.932,25,"In aq. HCl solutions, I=0.04 to 0.12 (K2)","O5, R4",Reliable,S5,,,"aniline, 4-(p-aminobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0400,,AH -0400,Nc1ccc(C(=O)c2ccc(N)cc2)cc1,pKAH2,1.367,25,"In aq. HCl solutions, I=0.04 to 0.12 (K2)","O5, R4",Reliable,S5,,,"aniline, 4-(p-aminobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0400,,AH -0402,Nc1ccc(O)c(N)c1O,pKAH1,2.9,23?,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0402,,AH -0402,Nc1ccc(O)c(N)c1O,pKAH2,5.6,23?,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0402,,AH -0402,Nc1ccc(O)c(N)c1O,pKAH3,9.3,23?,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0402,,AH -0402,Nc1ccc(O)c(N)c1O,pKAH4,11.5,23?,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0402,,AH -0403,Nc1cc(N)c(O)cc1O,pKAH1,3.8,23?,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0403,,AH -0403,Nc1cc(N)c(O)cc1O,pKAH2,6.0,23?,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0403,,AH -0403,Nc1cc(N)c(O)cc1O,pKAH3,9.8,23?,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0403,,AH -0403,Nc1cc(N)c(O)cc1O,pKAH4,12.0,23?,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0403,,AH -0405,Nc1cccc(N)c1O,pKAH1,2.7,23?,,O,Uncertain,E16,,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0405,,AH -0405,Nc1cccc(N)c1O,pKAH2,5.5,23?,,O,Uncertain,E16,,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0405,,AH -0405,Nc1cccc(N)c1O,pKAH3,10.5,23?,,O,Uncertain,E16,,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0405,,AH -0406,Nc1ccc(O)c(N)c1,pKAH1,3.1,23?,,O,Uncertain,E16,,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0406,,AH -0406,Nc1ccc(O)c(N)c1,pKAH2,5.7,23?,,O,Uncertain,E16,,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0406,,AH -0406,Nc1ccc(O)c(N)c1,pKAH3,10.5,23?,,O,Uncertain,E16,,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0406,,AH -0409,NC(=O)NS(=O)(=O)c1ccc(N)cc1,pKAH1,5.42,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,"- For pK of N-(anilinomethylene)aniline at 35 deg. C in 30% dioxan, see ref. D33","aniline, 4-ureidosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0409,,AH -0409,NC(=O)NS(=O)(=O)c1ccc(N)cc1,pKB,12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,"- For pK of N-(anilinomethylene)aniline at 35 deg. C in 30% dioxan, see ref. D33","aniline, 4-ureidosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0409,,B -0410,O=C(Nc1ccccc1)c1ccccc1,pKAH1,1.26,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,- For pKs of methyl derivatives see ref. A73,"aniline, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0410,,AH -0411,Nc1ccc(C(=O)c2ccccc2)cc1,pKAH1,2.36,10,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0411,,AH -0411,Nc1ccc(C(=O)c2ccccc2)cc1,pKAH1,2.28,15,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0411,,AH -0411,Nc1ccc(C(=O)c2ccccc2)cc1,pKAH1,2.24,20,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0411,,AH -0411,Nc1ccc(C(=O)c2ccccc2)cc1,pKAH1,2.17,25,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0411,,AH -0411,Nc1ccc(C(=O)c2ccccc2)cc1,pKAH1,2.12,30,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0411,,AH -0411,Nc1ccc(C(=O)c2ccccc2)cc1,pKAH1,2.06,35,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0411,,AH -0411,Nc1ccc(C(=O)c2ccccc2)cc1,pKAH1,2.02,40,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0411,,AH -0413,Oc1ccc(NCc2ccccc2)cc1,pKAH1,5.1,25,"In 0.2M buffer solutions, concentration constant",From pH-dependence of oxidn.-redn. potentials,Uncertain,F16,,"- For pK values of N-benzylidene-2-hydroxyaniline and other Schiff’s bases, in 50% dioxan at 25 deg. C, see L4","aniline, N-benzyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0413,,AH -0415,Nc1ccccc1Br,pKAH1,2.53,25,C=3x10-4,O6,Approximate,B66,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0415,,AH -0415,Nc1ccccc1Br,pKAH1,2.57,20,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0415,,AH -0415,Nc1ccccc1Br,pKAH1,2.53,25,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0415,,AH -0415,Nc1ccccc1Br,pKAH1,2.47,30,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0415,,AH -0415,Nc1ccccc1Br,pKAH1,2.42,35,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0415,,AH -0415,Nc1ccccc1Br,pKAH1,2.35,40,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0415,,AH -0415,Nc1ccccc1Br,pKAH1,2.28,22,"C=2x10-4, McIlvaine's buffers, ""mixed"" constants",O5,Uncertain,G12,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0415,,AH -0415,Nc1ccccc1Br,pKAH1,2.55,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0415,,AH -0415,Nc1ccccc1Br,pKAH1,2.45,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0415,,AH -0416,Nc1cccc(Br)c1,pKAH1,3.58,25,"C=3x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0416,,AH -0416,Nc1cccc(Br)c1,pKAH1,3.6,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0416,,AH -0416,Nc1cccc(Br)c1,pKAH1,3.53,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0416,,AH -0416,Nc1cccc(Br)c1,pKAH1,3.46,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0416,,AH -0416,Nc1cccc(Br)c1,pKAH1,3.39,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0416,,AH -0416,Nc1cccc(Br)c1,pKAH1,3.34,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0416,,AH -0416,Nc1cccc(Br)c1,pKAH1,3.21,24,C=0.004,E3b,Uncertain,G12,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0416,,AH -0416,Nc1cccc(Br)c1,pKAH1,3.54,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0416,,AH -0416,Nc1cccc(Br)c1,pKAH1,3.55,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0416,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.86,25,"C=3x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.95,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.88,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.80,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.73,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.66,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.80,20.5,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.70,23,C=0.004,E3b,Uncertain,G12,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.9,22.5+2.5,C=0.004,O5,Uncertain,G1,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.95,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0417,Nc1ccc(Br)cc1,pKAH1,3.8,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0417,,AH -0418,CC(C)(C)Nc1ccc(Br)cc1,pKAH1,5.93,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, 4-bromo-N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0418,,AH -0419,CN(C)c1ccccc1Br,pKAH1,4.31,25,"C=0.0015, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, 2-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0419,,AH -0420,CN(C)c1ccc(Br)cc1,pKAH1,4.232,25,"(m) I=0.03 to 0.10 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0420,,AH -0420,CN(C)c1ccc(Br)cc1,pKAH1,4.282,20,(c),"O1, R4",Reliable,W32,,,"aniline, 4-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0420,,AH -0421,Cc1cc(Br)cc(C)c1N,pKAH1,3.54,25,"C=10-, McIlvaine buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0421,,AH -0422,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.64,25,From overlap in methanesulphonic acid solutions,O6,Uncertain,B19,,,"aniline, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0422,,AH -0422,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.71,25+3,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"aniline, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0422,,AH -0423,COc1ccc(N)cc1Br,pKAH1,4.08,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0423,,AH -0423,COc1ccc(N)cc1Br,pKAH1,4.09,17.5,C=0.004,E3b,Approximate,G12,,,"aniline, 3-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0423,,AH -0424,Cc1ccc(N)cc1Br,pKAH1,3.98,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0424,,AH -0424,Cc1ccc(N)cc1Br,pKAH1,4.04,17.5,C=0.004,E3b,Approximate,G12,,,"aniline, 3-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0424,,AH -0425,Cc1cc(Br)ccc1N,pKAH1,3.58,25,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0425,,AH -0426,Cc1cc(Br)cc(C)c1N(C)C,pKAH1,4.36,23,"C=10.4, Mcllvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0426,,AH -0427,CCCCOC(=O)c1ccc(N)cc1,pKAH1,2.472,25,(c) C=4x10-5,O1,Approximate,R23,,,"aniline, 4-butoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0427,,AH -0428,CCCCNc1ccccc1,pKAH1,5.12,25,"C=0.002, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0428,,AH -0428,CCCCNc1ccccc1,pKAH1,4.95,30,"Extrapolation from water, ethanol mixtures",,Uncertain,V13,,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0428,,AH -0429,CCCCc1ccccc1N,pKAH1,4.26,25,,,,K37,,,"aniline, 2-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0429,,AH -0430,CC(C)(C)Nc1ccccc1,pKAH1,7.00,25,C=0.002,E3dg,Approximate,G21,,,"aniline, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0430,,AH -0430,CC(C)(C)Nc1ccccc1,pKAH1,7.10,19,C=0.002,,,V12,,,"aniline, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0430,,AH -0431,CC(C)(C)c1ccccc1N,pKAH1,5.03,25,C=0.001,E3dg,Approximate,G21,,,"aniline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0431,,AH -0431,CC(C)(C)c1ccccc1N,pKAH1,3.78,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0431,,AH -0432,CC(C)(C)c1cccc(N)c1,pKAH1,4.66,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0432,,AH -0433,CC(C)(C)c1ccc(N)cc1,pKAH1,4.95,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0433,,AH -0434,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,pKAH1,8.20,25,C=0.001,E3dg,Uncertain,K58,,,"aniline, N-butyl-4-(2-dimethylaminoethoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0434,,AH -0435,CCN(c1ccccc1)C(C)(C)C,pKAH1,8.02,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-t-butyl-N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0435,,AH -0437,CN(c1ccccc1)C(C)(C)C,pKAH1,7.39,25,C=0.001,E3dg,Approximate,G21,,,"aniline, N-t-butyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0437,,AH -0438,Cc1ccccc1NC(C)(C)C,pKAH1,6.49,25,,,,V10,,,"aniline, N-t-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0438,,AH -0439,Nc1ccccc1Cl,pKAH1,2.65,25,C=4x10-5,O6,Approximate,B66,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0439,Nc1ccccc1Cl,pKAH1,2.70,20,C=4x10-5,O6,Approximate,B65,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0439,Nc1ccccc1Cl,pKAH1,2.64,25,C=4x10-5,O6,Approximate,B65,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0439,Nc1ccccc1Cl,pKAH1,2.58,30,C=4x10-5,O6,Approximate,B65,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0439,Nc1ccccc1Cl,pKAH1,2.53,35,C=4x10-5,O6,Approximate,B65,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0439,Nc1ccccc1Cl,pKAH1,2.46,40,C=4x10-5,O6,Approximate,B65,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0439,Nc1ccccc1Cl,pKAH1,2.63,25,Few exp. details,O2,Uncertain,K21,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0439,Nc1ccccc1Cl,pKAH1,2.71,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0439,Nc1ccccc1Cl,pKAH1,2.6,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0439,Nc1ccccc1Cl,pKAH1,2.57,25,I=0.02,Partition,Uncertain,W39,,"- pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) - - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0439,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.46,25,"C=0.001, I=0.02",O5,Approximate,B142,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.67,25,"C=4x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.52,25,"C=4x10-4 -Method includes activity corrections",O5,Approximate,B66,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.60,20,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.52,25,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.46,30,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.39,35,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.33,40,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.33,25,Few exp. details,O2,Uncertain,K21,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.52,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.4,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0440,Nc1cccc(Cl)c1,pKAH1,3.46,25,I=0.02,Partition,Uncertain,W39,,"- Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0440,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,4.15,25,"C=4x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,4.07,20,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,3.98,25,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,3.92,30,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,3.83,35,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,3.76,40,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,4.00,25,"κ=2, C=0.01 to 0.02","C1, K1b",Approximate,J5,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,3.98,25,I=0.01 to 0.09,"O5, R4",Approximate,B66,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,4.07,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,4.05,25,"“Mixed” constant, I not stated","E3bg, O5",Uncertain,V1,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,3.93,25,I=0.02,Partition,Uncertain,W39,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0441,Nc1ccc(Cl)cc1,pKAH1,3.82,25,Few exp. details,O2,Uncertain,K21,,"- Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0441,,AH -0443,Clc1ccc(C=Nc2ccccc2)cc1,pKAH1,2.80,25,"""Mixed"" constant",O6,Uncertain,C47,,,"aniline, N-4-chlorobenzylidene-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0443,,AH -0444,CN(C)c1cccc(Cl)c1,pKAH1,3.837,20,(c),"O1, R4",Reliable,W32,,,"aniline, 3-chloro-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0444,,AH -0445,CN(C)c1ccc(Cl)cc1,pKAH1,4.395,20,(c),"O1, R4",Reliable,W32,,,"aniline, 4-chloro-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0445,,AH -0446,COc1cc(N)cc(Cl)c1,pKAH1,3.10,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-chloro-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0446,,AH -0447,CNc1ccc(Cl)cc1,pKAH1,3.9,22.5+2.5,I not given,O5,Uncertain,G1,,,"aniline, 4-chloro-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0447,,AH -0448,Cc1ccc(N)cc1Cl,pKAH1,4.05,25,,Kin,Uncertain,B82,,,"aniline, 3-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0448,,AH -0449,CNc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.49,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0449,,AH -0450,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.02,25,From overlap in sulphuric acid solutions,O6,Approximate,B19,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0450,,AH -0450,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.03,25+3,Taking pK of 4-nitroaniline=0.99,O6,Approximate,H19,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0450,,AH -0450,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.11,20,From overlap in nitric acid solutions,O6,Approximate,D19,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0450,,AH -0450,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.05,22+2,HCl solutions,O6,Approximate,H53,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0450,,AH -0450,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.02,22+2,H2SO4 solutions,O6,Approximate,H53,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0450,,AH -0450,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-0.46,22+2,DCl and D2SO4 solutions,O6,Approximate,H53,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0450,,AH -0450,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.06,25,"Trifluoroacetic acid solutions, pK of 4-nitroaniline taken=0.99",O6,Approximate,R2,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0450,,AH -0450,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.01,19+2,"H3PO4 solutions, pK of 4-nitroaniline taken=0.99",O6,Approximate,H43,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0450,,AH -0450,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-0.91,25,"H2SO4 acetic acid solutions, pK of 2-nitroaniline taken=-0.17",O6,Uncertain,P6,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0450,,AH -0451,Nc1ccc(Cl)c([N+](=O)[O-])c1,pKAH1,1.9,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"aniline, 4-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0451,,AH -0452,Nc1cc(Cl)ccc1[N+](=O)[O-],pKAH1,-1.52,24+2,"In HBr, taking pK of 4-nitroaniline=0.992",O6,Approximate,V16,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0452,,AH -0453,N#Cc1ccccc1N,pKAH1,0.95,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0453,,AH -0454,N#Cc1cccc(N)c1,pKAH1,2.748,25,"(m) I=0.05 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0454,,AH -0454,N#Cc1cccc(N)c1,pKAH1,2.76,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0454,,AH -0454,N#Cc1cccc(N)c1,pKAH1,2.81,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0454,,AH -0454,N#Cc1cccc(N)c1,pKAH1,2.7,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0454,,AH -0455,N#Cc1ccc(N)cc1,pKAH1,1.739,25,"(m) I=0.01 to 0.02 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0455,,AH -0455,N#Cc1ccc(N)cc1,pKAH1,1.75,25,"""Mixed"" constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0455,,AH -0456,CN(C)c1cccc(C#N)c1,pKAH1,2.969,25,"(m) I=0.001 to 0.10 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 3-cyano-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0456,,AH -0457,CN(C)c1ccc(C#N)cc1,pKAH1,1.777,25,"(m) I=0.01 to 0.02 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-cyano-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0457,,AH -0458,c1ccc(NC2CCCCC2)cc1,pKAH1,5.60,25,,,,V10,,,"aniline, N-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0458,,AH -0459,CN(c1ccccc1)C1CCCCC1,pKAH1,6.35,25,,,,V10,,,"aniline, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0459,,AH -0460,Cc1ccccc1NC1CCCCC1,pKAH1,5.34,25,,,,V10,,,"aniline, N-cyclohexyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0460,,AH -0461,c1ccc(NC2CCCC2)cc1,pKAH1,5.30,25,,,,V10,,,"aniline, N-cyclopentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0461,,AH -0462,CN(c1ccccc1)C1CCCC1,pKAH1,6.71,25,,,,V10,,,"aniline, N-cyclopentyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0462,,AH -0463,Cc1ccccc1NC1CCCC1,pKAH1,5.07,25,,,,V10,,,"aniline, N-cyclopentyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0463,,AH -0464,Nc1ccc(N)c(N)c1,pKAH1,6.1,,,,,K16,,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0464,,AH -0464,Nc1ccc(N)c(N)c1,pKAH2,3.7,,,,,K16,,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0464,,AH -0465,Nc1cc(N)c(O)c(N)c1O,pKAH1,1.2,23?,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0465,,AH -0465,Nc1cc(N)c(O)c(N)c1O,pKAH2,3.6,23?,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0465,,AH -0465,Nc1cc(N)c(O)c(N)c1O,pKAH3,5.8,23?,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0465,,AH -0465,Nc1cc(N)c(O)c(N)c1O,pKAH4,10.1,23?,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0465,,AH -0465,Nc1cc(N)c(O)c(N)c1O,pKAH5,11.9,23?,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0465,,AH -0466,Nc1cc(N)c(O)c(N)c1,pKAH1,1.0,23?,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0466,,AH -0466,Nc1cc(N)c(O)c(N)c1,pKAH2,3.1,23?,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0466,,AH -0466,Nc1cc(N)c(O)c(N)c1,pKAH3,6.0,23?,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0466,,AH -0466,Nc1cc(N)c(O)c(N)c1,pKAH4,10.5,23?,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0466,,AH -0467,Nc1ccc(Br)cc1Br,pKAH1,2.3,15,C=0.005,E3bg,Uncertain,K18,,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0467,,AH -0468,Nc1c(Br)cccc1Br,pKAH1,0.38,22,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0468,,AH -0468,Nc1c(Br)cccc1Br,pKAH1,0.35,25,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0468,,AH -0469,Nc1cc(Br)cc(Br)c1,pKAH1,2.34,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0469,,AH -0469,Nc1cc(Br)cc(Br)c1,pKAH1,2.38,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0469,,AH -0469,Nc1cc(Br)cc(Br)c1,pKAH1,2.6,16,C=0.005,E3bg,Uncertain,K18,,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0469,,AH -0470,Nc1cc(Br)c(O)c(Br)c1,pKAH1,3.20,20,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0470,,AH -0471,COc1c(Br)cc(N)cc1Br,pKAH1,2.98,22,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0471,,AH -0472,Cc1cc(Br)c(N)c(Br)c1,pKAH1,0.69,21,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dibromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0472,,AH -0473,Cc1c(Br)cc(N)cc1Br,pKAH1,2.87,15,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0473,,AH -0474,CCCCN(CCCC)c1ccccc1,pKAH1,6.30,19,C=6x10-5,O5,Approximate,G21,,,"aniline, N,N-di-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0474,,AH -0475,CC(C)(C)c1cc(N)cc(C(C)(C)C)c1,pKAH1,4.97,25,,E3dg,Approximate,B149,,,"aniline, 3,5-di-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0475,,AH -0476,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,pKAH1,8.96,25,"I=0.7, ""mixed"" constant",E3dg,Uncertain,K58,,,"aniline, 4-[3-(dibutylamino)propoxycarbonyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0476,,AH -0477,CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-],pKAH1,2.93,25,,O6,Approximate,B149,,,"aniline, 3,5-di-t-butyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0477,,AH -0478,Nc1ccc(Cl)cc1Cl,pKAH1,2.05,22+2,HCl solutions,O6,Approximate,H53,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0478,,AH -0478,Nc1ccc(Cl)cc1Cl,pKAH1,2.55,22+2,DCl solutions,O6,Approximate,H53,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0478,,AH -0478,Nc1ccc(Cl)cc1Cl,pKAH1,2.00,25,"C=8x10-5, HCl solutions",O6,Approximate,P5,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0478,,AH -0478,Nc1ccc(Cl)cc1Cl,pKAH1,2.14,21,Neutral Red as indicator,O2,Uncertain,B104,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0478,,AH -0479,Nc1cc(Cl)ccc1Cl,pKAH1,1.57,22,"C=10-4, Sorensen’s buffers, ""mixed"" constants",O5,Uncertain,G12,,,"aniline, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0479,,AH -0480,CN(C)c1c(Cl)cc([N+](=O)[O-])cc1Cl,pKAH1,-0.23,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"aniline, 2,6-dichloro-N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0480,,AH -0481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.61,25,From overlap in methanesulphonic acid solutions,O6,Uncertain,B19,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0481,,AH -0481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.34,25+3,Taking pK of 4-nitroaniline=0.993,O6,Uncertain,H19,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0481,,AH -0481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.30,20,From overlap in nitric acid solutions,O6,Uncertain,D19,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0481,,AH -0481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.16,22+2,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0481,,AH -0481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-2.73,22+2,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0481,,AH -0481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.79,25,"H2SO4, acetic acid solutions, taking pk of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,H15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0481,,AH -0482,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,pKAH1,-2.55,20,From overlap in nitric acid solutions,O6,Uncertain,D19,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0482,,AH -0483,CCN(CC)c1ccccc1,pKAH1,6.61,22,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,- Other measurement: P56,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0483,,AH -0486,CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,0.18,,"HClO4, acetic acid solutions, taking pk of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,L15,,,"aniline, N,N-diethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0486,,AH -0487,CCN(CC)c1ccccc1C,pKAH1,7.24,21,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0487,,AH -0487,CCN(CC)c1ccccc1C,pKAH1,7.239,25,(c) I=0.007 to 0.15,"O5, R4",Reliable,B33,,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0487,,AH -0488,CCN(CC)c1cccc(C)c1,pKAH1,7.12,room_temp.,,O5,Uncertain,B46,,,"aniline, N,N-diethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0488,,AH -0489,CCN(CC)c1ccc(C)cc1,pKAH1,7.13,23,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"aniline, N,N-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0489,,AH -0490,CCN(CC)c1ccc(N=O)cc1,pKAH1,4.11,25?,5% ethanol solution,O5,Uncertain,K10,,,"aniline, N,N-diethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0490,,AH -0492,Nc1ccc(O)cc1O,pKAH1,5.7,23?,,O,Uncertain,E16,,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0492,,AH -0492,Nc1ccc(O)cc1O,pKAH2,9.3,23?,,O,Uncertain,E16,,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0492,,AH -0492,Nc1ccc(O)cc1O,pKAH3,11.3,23?,,O,Uncertain,E16,,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0492,,AH -0493,Nc1c(O)cccc1O,pKAH1,5.1,23?,,O,Uncertain,E16,,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0493,,AH -0493,Nc1c(O)cccc1O,pKAH2,9.3,23?,,O,Uncertain,E16,,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0493,,AH -0493,Nc1c(O)cccc1O,pKAH3,11.6,23?,,O,Uncertain,E16,,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0493,,AH -0494,CC(C)N(c1ccccc1)C(C)C,pKAH1,7.37,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N,N-di-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0494,,AH -0495,COc1cc(N)cc(OC)c1,pKAH1,3.82,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0495,,AH -0496,CN(C)c1ccccc1,pKAH1,5.068,25,"I=0.05 -Method includes activity corrections",O5,Reliable,F14,,"- Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0496,,AH -0496,CN(C)c1ccccc1,pKAH1,5.150,25,I<0.01,"E1cg, R4",Reliable,B1,,"- Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0496,,AH -0496,CN(C)c1ccccc1,pKAH1,5.178,20,(c),"O1, R4",Reliable,W32,,"- Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0496,,AH -0496,CN(C)c1ccccc1,pKAH1,5.05,25.5,I=0.004,E3ah,Approximate,H16,,"- Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0496,,AH -0496,CN(C)c1ccccc1,pKAH1,5.15,25,"C=0.01, f+/- taken=f+/-(HCl)",E1cg,Approximate,M15,,"- Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0496,,AH -0496,CN(C)c1ccccc1,pKAH1,5.12,25,I=0.003 to 0.005,E3dg,Approximate,W22,,"- Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0496,,AH -0497,CNc1ccccc1C,pKAH1,4.62,23,I=0.01,E3ah,Approximate,H16,,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0497,,AH -0498,CNc1cccc(C)c1,pKAH1,5.00,21,I=0.01,E3ah,Approximate,H16,,,"aniline, N,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0498,,AH -0499,CNc1ccc(C)cc1,pKAH1,5.36,23,I=0.01,E3ah,Approximate,H16,,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0499,,AH -0500,Cc1cccc(N)c1C,pKAH1,4.72,17,C=0.01,E3bg,Approximate,K18,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0500,,AH -0500,Cc1cccc(N)c1C,pKAH1,4.70,25,I=0.05,O5,Approximate,B37,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0500,,AH -0500,Cc1cccc(N)c1C,pKAH1,4.72,25,I=0.003 to 0.005,O5,Approximate,W21,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0500,,AH -0500,Cc1cccc(N)c1C,pKAH1,4.70,25,I=0.003 to 0.005,Kin,Uncertain,B82,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0500,,AH -0501,Cc1ccc(N)c(C)c1,pKAH1,4.89,25,I=0.05,O5,Approximate,B37,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0501,,AH -0501,Cc1ccc(N)c(C)c1,pKAH1,4.84,25,I=0.05,,,K37,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0501,,AH -0501,Cc1ccc(N)c(C)c1,pKAH1,4.89,25,I=0.05,Kin,Uncertain,B82,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0501,,AH -0502,Cc1ccc(C)c(N)c1,pKAH1,4.53,25,I=0.05,O5,Approximate,B37,,"- Other measurement: G32 - - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0502,,AH -0502,Cc1ccc(C)c(N)c1,pKAH1,4.57,25,I=0.003 to 0.005,E3dg,Approximate,W22,,"- Other measurement: G32 - - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0502,,AH -0502,Cc1ccc(C)c(N)c1,pKAH1,4.53,25,I=0.003 to 0.005,Kin,Uncertain,B82,,"- Other measurement: G32 - - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0502,,AH -0503,Cc1cccc(C)c1N,pKAH1,3.95,25,I=0.05,O5,Approximate,B37,,- Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0503,,AH -0503,Cc1cccc(C)c1N,pKAH1,3.89,25,I=0.003 to 0.005,E3dg,Approximate,W22,,- Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0503,,AH -0503,Cc1cccc(C)c1N,pKAH1,4.25,22,"C=10-4, McIlvaine’s buffers, “mixed” constant",O5,Uncertain,G12,,- Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0503,,AH -0503,Cc1cccc(C)c1N,pKAH1,3.95,25,"C=10-4, McIlvaine’s buffers, “mixed” constant",Kin,Uncertain,B82,,- Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0503,,AH -0504,Cc1ccc(N)cc1C,pKAH1,5.3,17,C=0.01,E3bg,Approximate,K18,,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0504,,AH -0504,Cc1ccc(N)cc1C,pKAH1,5.17,25,I=0.05,O5,Approximate,B37,,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0504,,AH -0504,Cc1ccc(N)cc1C,pKAH1,5.17,25,I=0.05,Kin,Uncertain,B82,,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0504,,AH -0505,Cc1cc(C)cc(N)c1,pKAH1,4.79,1.85,C=0.004,E3b,Approximate,G12,,- Other measurement: G32,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0505,,AH -0505,Cc1cc(C)cc(N)c1,pKAH1,4.91,25,I=0.003 to 0.005,O5,Approximate,W21,,- Other measurement: G32,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0505,,AH -0506,CN(C)c1ccc(N)cc1,pKAH1,6.59,25,Few details,,Uncertain,H9,,,"aniline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0506,,AH -0509,CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-1.00,25,From overlap in sulphuric acid solutions,O6,Approximate,B19,,,"aniline, N,N-dimethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0509,,AH -0510,CN(C)c1cccc([N+](=O)[O-])c1,pKAH1,2.626,25,"(m) I=0.001 to 0.10 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0510,,AH -0510,CN(C)c1cccc([N+](=O)[O-])c1,pKAH1,2.654,20,"(m) I=0.001 to 0.10 -Method includes activity corrections","O1, R4",Reliable,W32,,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0510,,AH -0510,CN(C)c1cccc([N+](=O)[O-])c1,pKAH1,2.47,25,"(c) C=3x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0510,,AH -0511,CN(C)c1ccc([N+](=O)[O-])cc1,pKAH1,0.607,25,"(m) I=0.11 -Method includes activity corrections",O5,Reliable,F14,,- Other measurement: K10,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0511,,AH -0511,CN(C)c1ccc([N+](=O)[O-])cc1,pKAH1,0.67,20,"(m) I=0.11 -Method includes activity corrections","O1, R4",Reliable,W32,,- Other measurement: K10,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0511,,AH -0511,CN(C)c1ccc([N+](=O)[O-])cc1,pKAH1,0.92,25,"(c) C=2x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,- Other measurement: K10,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0511,,AH -0512,Cc1c(N)ccc([N+](=O)[O-])c1C,pKAH1,1.96,25,“Mixed” constant,O5,Uncertain,W21,,,"aniline, 2,3-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0512,,AH -0513,Cc1cc([N+](=O)[O-])cc(C)c1N,pKAH1,0.98,22,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0513,,AH -0514,Cc1cc(N)cc(C)c1[N+](=O)[O-],pKAH1,2.54,20.5,"C=5x10-4, Sorensen’s buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0514,,AH -0514,Cc1cc(N)cc(C)c1[N+](=O)[O-],pKAH1,2.59,25,“Mixed” constant,,Uncertain,W21,,,"aniline, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0514,,AH -0515,CN(C)c1ccc(N=O)cc1,pKAH1,4.544,25,"(m) I=0.03 to 0.05 -Method includes activity corrections",O5,Reliable,F14,,"- Other measurements: K10, P56","aniline, N,N-dimethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0515,,AH -0518,CN(C)c1cccc(C(F)(F)F)c1,pKAH1,3.27,25,"C=3x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,,"aniline, N,N-dimethyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0518,,AH -0519,CN(C)c1ccc(C(F)(F)F)cc1,pKAH1,2.67,25,"C=3x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,,"aniline, N,N-dimethyl-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0519,,AH -0520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.81,25+3,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0520,,AH -0520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.98,22+2,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0520,,AH -0520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.67,22+2,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0520,,AH -0520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.85,25,"H2SO4 acetic acid solutions, pK of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,H15,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0520,,AH -0521,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.53,25+3,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0521,,AH -0521,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.42,22+2,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0521,,AH -0521,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.03,22+2,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0521,,AH -0522,CCCN(CCC)c1ccccc1,pKAH1,5.68,23,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"aniline, N,N-dipropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0522,,AH -0523,CCOc1ccccc1N,pKAH1,4.43,28,I=0.01,E3ah,Approximate,H16,,,"aniline, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0523,,AH -0524,CCOc1cccc(N)c1,pKAH1,4.13,28,I=0.01,E3ah,Approximate,H16,,,"aniline, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0524,,AH -0524,CCOc1cccc(N)c1,pKAH1,4.18,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0524,,AH -0525,CCOc1ccc(N)cc1,pKAH1,5.20,28,I=0.01,E3ah,Approximate,H16,,,"aniline, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0525,,AH -0526,CCOC(=O)c1ccccc1N,pKAH1,2.18,25,,Cat,Uncertain,C57,,,"aniline, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0526,,AH -0527,CCOC(=O)c1ccc(N)cc1,pKAH1,2.508,25,C=3x10-5 and 6x10-5,O1,Approximate,R23,,- Other measurement: J13,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0527,,AH -0527,CCOC(=O)c1ccc(N)cc1,pKAH1,2.366,26+1,C=6x10-5,O6,Approximate,K40,,- Other measurement: J13,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0527,,AH -0527,CCOC(=O)c1ccc(N)cc1,pKAH1,2.8,25,C=0.01,E3dg,Uncertain,K58,,- Other measurement: J13,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0527,,AH -0528,CCOC(=O)c1ccccc1N(C)C,pKAH1,5.48,25,C=0.04,E3bh,Approximate,E8,,,"aniline, 2-ethoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0528,,AH -0529,CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1,pKAH1,9.27,25,C=10-4,E3dg,Uncertain,K58,,,"aniline, 4-ethoxy-N-(1-(p-ethoxyphenylimino)ethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0529,,AH -0530,CCNc1ccccc1,pKAH1,5.12,24,"I=0.002, extrapolation from water, alcohol mixtures",E3ah,Approximate,H16,,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0530,,AH -0530,CCNc1ccccc1,pKAH1,5.12,20,I~0.01,"E2, quinh. and H, O2",Uncertain,P56,,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0530,,AH -0531,CCc1ccccc1N,pKAH1,4.37,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0531,,AH -0532,CCc1cccc(N)c1,pKAH1,4.70,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0532,,AH -0533,CCN(C)c1ccccc1,pKAH1,6.02,22,"I=0.002, extrapolation from water, alcohol mixtures",E3ah,Uncertain,H16,,,"aniline, N-ethyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0533,,AH -0534,CCNc1ccccc1C,pKAH1,4.96,22.5,I=0.004,E3ah,Approximate,H16,,,"aniline, N-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0534,,AH -0535,CCNc1ccc(C)cc1,pKAH1,5.72,22,I=0.005,E3ah,Approximate,H16,,,"aniline, N-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0535,,AH -0537,CCCN(CC)c1ccccc1,pKAH1,6.39,22,"I=0.0008, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"aniline, N-ethyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0537,,AH -0539,Nc1ccccc1F,pKAH1,3.20,25,C=3x10-4,O6,Approximate,B66,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0539,,AH -0539,Nc1ccccc1F,pKAH1,3.25,20,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0539,,AH -0539,Nc1ccccc1F,pKAH1,3.20,25,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0539,,AH -0539,Nc1ccccc1F,pKAH1,3.12,30,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0539,,AH -0539,Nc1ccccc1F,pKAH1,3.05,35,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0539,,AH -0539,Nc1ccccc1F,pKAH1,3.00,40,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0539,,AH -0539,Nc1ccccc1F,pKAH1,2.96,25,C=3x10-4,E3bg,Approximate,B54,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0539,,AH -0540,Nc1cccc(F)c1,pKAH1,3.50,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0540,,AH -0540,Nc1cccc(F)c1,pKAH1,3.59,25,"C=4.5 X 10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0540,,AH -0540,Nc1cccc(F)c1,pKAH1,3.66,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0540,,AH -0540,Nc1cccc(F)c1,pKAH1,3.57,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0540,,AH -0540,Nc1cccc(F)c1,pKAH1,3.48,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0540,,AH -0540,Nc1cccc(F)c1,pKAH1,3.42,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0540,,AH -0540,Nc1cccc(F)c1,pKAH1,3.37,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0540,,AH -0540,Nc1cccc(F)c1,pKAH1,3.41,25,Method includes activity corrections,E3bg,Approximate,B54,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0540,,AH -0540,Nc1cccc(F)c1,pKAH1,3.39,25,Few exp. details,O2,Uncertain,K21,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0540,,AH -0541,Nc1ccc(F)cc1,pKAH1,4.65,25,"C=4.5 X 10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0541,,AH -0541,Nc1ccc(F)cc1,pKAH1,4.73,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0541,,AH -0541,Nc1ccc(F)cc1,pKAH1,4.65,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0541,,AH -0541,Nc1ccc(F)cc1,pKAH1,4.56,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0541,,AH -0541,Nc1ccc(F)cc1,pKAH1,4.48,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0541,,AH -0541,Nc1ccc(F)cc1,pKAH1,4.39,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0541,,AH -0541,Nc1ccc(F)cc1,pKAH1,4.64,25,Method includes activity corrections,E3bg,Approximate,B54,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0541,,AH -0541,Nc1ccc(F)cc1,pKAH1,4.53,25,Few exp. details,O2,Uncertain,K21,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0541,,AH -0542,Nc1ccc(C=O)cc1,pKAH1,1.76,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0542,,AH -0543,CN(C)c1ccc(C=O)cc1,,,,"pK = 0.327 + 385/T, where T is in K, from 9-30C",,,R35,,,"aniline, 4-formyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0543,, -0545,N=C(N)NS(=O)(=O)c1ccc(N)cc1,pKB1,11.25,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-guanidinosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0545,,B -0545,N=C(N)NS(=O)(=O)c1ccc(N)cc1,pKB2,13.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-guanidinosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0545,,B -0546,CCCCCCNc1ccccc1,pKAH1,5.42,19,C=6x10-5,O5,Approximate,G21,,,"aniline, N-n-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0546,,AH -0547,CCCC(C)(C)Nc1ccccc1,pKAH1,6.30,30,No details,,Uncertain,V14,,,"aniline, N-t-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0547,,AH -0548,ONc1ccccc1,pKAH1,3.2,,No details,O5,Uncertain,B57,,,"aniline, N-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0548,,AH -0549,Nc1ccccc1O,pKAH1,4.781,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH2,9.967,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH1,4.84,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH2,10.01,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH1,4.72,21,"-log f = AI^[1/3], I=0.01 to 0.02",E3a,Uncertain,K66,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH2,9.71,22,"-log f = AI^[1/3], I=0.01 to 0.02",E3a,Uncertain,K66,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH1,4.7,23?,"-log f = AI^[1/3], I=0.01 to 0.02",O,Uncertain,E16,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH2,9.7,23?,"-log f = AI^[1/3], I=0.01 to 0.02",O,Uncertain,E16,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH1,4.70,20,C=0.001,O5,Uncertain,S10,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH2,9.96,20,C=0.001,O5,Uncertain,S10,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH1,4.74,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH2,9.66,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH1,4.65,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0549,Nc1ccccc1O,pKAH2,9.75,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0549,,AH -0550,Nc1cccc(O)c1,pKAH1,4.17,21,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0550,,AH -0550,Nc1cccc(O)c1,pKAH2,9.87,22,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0550,,AH -0550,Nc1cccc(O)c1,pKAH1,4.37,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0550,,AH -0550,Nc1cccc(O)c1,pKAH2,9.815,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0550,,AH -0550,Nc1cccc(O)c1,pKAH1,4.3,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0550,,AH -0550,Nc1cccc(O)c1,pKAH2,9.83,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0550,,AH -0550,Nc1cccc(O)c1,pKAH1,4.25,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0550,,AH -0550,Nc1cccc(O)c1,pKAH2,9.9,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0550,,AH -0551,Nc1ccc(O)cc1,pKAH1,5.29,24.5,C=0.004,E3b,Approximate,G12,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0551,Nc1ccc(O)cc1,pKAH1,5.50,21,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0551,Nc1ccc(O)cc1,pKAH2,10.30,22,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0551,Nc1ccc(O)cc1,pKAH1,5.5,23?,"-log f = AI^[1/3], I=0.02",O,Uncertain,E16,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0551,Nc1ccc(O)cc1,pKAH2,10.3,23?,"-log f = AI^[1/3], I=0.02",O,Uncertain,E16,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0551,Nc1ccc(O)cc1,pKAH2,5.65,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0551,Nc1ccc(O)cc1,pKAH1,5.55,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0551,Nc1ccc(O)cc1,pKAH1,5.38,not_stated,C=0.005,E3bg,Uncertain,P4,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0551,Nc1ccc(O)cc1,pKAH2,10.4,not_stated,C=0.005,E3bg,Uncertain,P4,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0551,Nc1ccc(O)cc1,pKAH1,5.7,25,"In 0.2 M buffer solutions, concentration constant",pH dependence of oxidn.-redn. potentials,Uncertain,F16,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0551,,AH -0552,Cc1cc(N)c(O)cc1C,pKAH1,5.26,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0552,,AH -0552,Cc1cc(N)c(O)cc1C,pKAH2,10.42,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0552,,AH -0553,OCCNc1ccccc1,pKAH1,4.06,not_stated,I not stated,O5,Uncertain,M48,,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0553,,AH -0554,Cc1ccccc1NCCO,pKAH1,4.18,not_stated,I not stated,O5,Uncertain,M48,,,"aniline, N-(2-hydroxyethyl)-o-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0554,,AH -0556,CNc1ccc(O)cc1,pKAH1,5.9,25,"In 0.2 M buffer solutions, concentration constant",pH-dependence of oxidn.-redn. potentials,Uncertain,F16,,,"aniline, 4-hydroxy-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0556,,AH -0557,Nc1cc(S(=O)(=O)O)ccc1O,pKAH1,4.121,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0557,,AH -0557,Nc1cc(S(=O)(=O)O)ccc1O,pKAH2,9.146,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0557,,AH -0558,Nc1ccccc1I,pKAH1,2.60,25,C=2x10-4,O6,Approximate,B66,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0558,,AH -0558,Nc1ccccc1I,pKAH1,2.61,20,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0558,,AH -0558,Nc1ccccc1I,pKAH1,2.55,25,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0558,,AH -0558,Nc1ccccc1I,pKAH1,2.49,30,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0558,,AH -0558,Nc1ccccc1I,pKAH1,2.43,35,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0558,,AH -0558,Nc1ccccc1I,pKAH1,2.37,40,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0558,,AH -0559,Nc1cccc(I)c1,pKAH1,3.61,25,"C=2x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0559,,AH -0559,Nc1cccc(I)c1,pKAH1,3.66,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0559,,AH -0559,Nc1cccc(I)c1,pKAH1,3.59,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0559,,AH -0559,Nc1cccc(I)c1,pKAH1,3.52,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0559,,AH -0559,Nc1cccc(I)c1,pKAH1,3.45,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0559,,AH -0559,Nc1cccc(I)c1,pKAH1,3.38,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0559,,AH -0559,Nc1cccc(I)c1,pKAH1,3.68,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0559,,AH -0559,Nc1cccc(I)c1,pKAH1,3.5,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0559,,AH -0560,Nc1ccc(I)cc1,pKAH1,3.78,25,"C=5x10-4 -Method includes activity corrections",O4,Approximate,B66,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0560,,AH -0560,Nc1ccc(I)cc1,pKAH1,3.87,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0560,,AH -0560,Nc1ccc(I)cc1,pKAH1,3.79,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0560,,AH -0560,Nc1ccc(I)cc1,pKAH1,3.71,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0560,,AH -0560,Nc1ccc(I)cc1,pKAH1,3.65,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0560,,AH -0560,Nc1ccc(I)cc1,pKAH1,3.58,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0560,,AH -0560,Nc1ccc(I)cc1,pKAH1,3.8,22.5+2.5,Method includes activity corrections,O5,Uncertain,G1,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0560,,AH -0560,Nc1ccc(I)cc1,pKAH1,3.84,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0560,,AH -0560,Nc1ccc(I)cc1,pKAH1,3.75,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0560,,AH -0561,CC(C)CNc1ccccc1,pKAH1,4.43,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0561,,AH -0562,CC(C)CN(C)c1ccccc1,pKAH1,5.20,25,,,,V10,,,"aniline, N-isobutyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0562,,AH -0563,CC(C)Nc1ccccc1,pKAH1,5.77,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0563,,AH -0563,CC(C)Nc1ccccc1,pKAH1,5.50,25,Insufficient details,E,Uncertain,B4,,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0563,,AH -0564,CC(C)c1ccccc1N,pKAH1,4.42,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0564,,AH -0565,CC(C)c1cccc(N)c1,pKAH1,4.67,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0565,,AH -0566,Nc1ccccc1S,pKAH1,3.00,20,"C=0.02, solution also contained ethanol",E3dg,Uncertain,D3,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0566,,AH -0566,Nc1ccccc1S,pKAH2,6.59,20,"C=0.02, solution also contained ethanol",E3dg,Uncertain,D3,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0566,,AH -0567,COc1ccccc1N,pKAH1,4.56,20,I=0.01,E3ah,Approximate,H16,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0567,,AH -0567,COc1ccccc1N,pKAH1,4.52,25,"C=2x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0567,,AH -0567,COc1ccccc1N,pKAH1,4.61,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0567,,AH -0567,COc1ccccc1N,pKAH1,4.52,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0567,,AH -0567,COc1ccccc1N,pKAH1,4.45,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0567,,AH -0567,COc1ccccc1N,pKAH1,4.35,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0567,,AH -0567,COc1ccccc1N,pKAH1,4.28,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0567,,AH -0567,COc1ccccc1N,pKAH1,4.59,25,"""Mixed"" constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0567,,AH -0567,COc1ccccc1N,pKAH1,4.45,25,"""Mixed"" constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0567,,AH -0568,COc1cccc(N)c1,pKAH1,4.24,22,I=0.01,E3ah,Approximate,H16,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0568,,AH -0568,COc1cccc(N)c1,pKAH1,4.20,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0568,,AH -0568,COc1cccc(N)c1,pKAH1,4.23,25,"C=2x10-4 -Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0568,,AH -0568,COc1cccc(N)c1,pKAH1,4.30,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0568,,AH -0568,COc1cccc(N)c1,pKAH1,4.23,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0568,,AH -0568,COc1cccc(N)c1,pKAH1,4.15,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0568,,AH -0568,COc1cccc(N)c1,pKAH1,4.08,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0568,,AH -0568,COc1cccc(N)c1,pKAH1,3.99,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0568,,AH -0569,COc1ccc(N)cc1,pKAH1,5.31,25,I=0.003 to 0.017,"E3cg, R2c",Approximate,G63,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.33,22.5,I=0.01,E3ah,Approximate,H16,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.34,25,"C=3x10-4 -Method includes activity corrections",O5,Approximate,B66,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.44,20,Method includes activity corrections,O5,Approximate,B65,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.34,25,Method includes activity corrections,O5,Approximate,B65,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.24,30,Method includes activity corrections,O5,Approximate,B65,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.16,35,Method includes activity corrections,O5,Approximate,B65,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.08,40,Method includes activity corrections,O5,Approximate,B65,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.43,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.40,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0569,COc1ccc(N)cc1,pKAH1,5.3,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,- Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0569,,AH -0570,COC(=O)c1ccccc1N,pKAH1,2.23,25,,Cat.,Uncertain,C57,,,"aniline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0570,,AH -0571,COC(=O)c1cccc(N)c1,pKAH1,3.55,25,"C=0.001, I=0.02",O5,Approximate,B142,,- Other measurement: C57,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0571,,AH -0571,COC(=O)c1cccc(N)c1,pKAH1,3.44,25,m=0.03,E3bh,Approximate,C40,,- Other measurement: C57,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0571,,AH -0572,COC(=O)c1ccc(N)cc1,pKAH1,2.465,25,C=3x10-5,O1,Approximate,R23,,- Other measurement: J13,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0572,,AH -0572,COC(=O)c1ccc(N)cc1,pKAH1,2.404,25,C=6x10-5,O6,Approximate,K40,,- Other measurement: J13,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0572,,AH -0573,COC(=O)c1ccccc1N(C)C,pKAH1,3.78,25,,Cat.,Uncertain,C57,,,"aniline, 2-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0573,,AH -0574,COC(=O)c1cccc(N(C)C)c1,pKAH1,3.86,25,,Cat.,Uncertain,C57,,,"aniline, 3-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0574,,AH -0575,COC(=O)c1ccc(N(C)C)cc1,pKAH1,2.52,25,,Cat.,Uncertain,J13,,,"aniline, 4-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0575,,AH -0576,CNc1ccccc1C(=O)OC,pKAH1,3.53,25,,Cat.,Uncertain,C57,,,"aniline, 2-methoxycarbonyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0576,,AH -0577,CNc1ccc(C(=O)OC)cc1,pKAH1,2.32,25,,Cat.,Uncertain,J13,,,"aniline, 4-methoxycarbonyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0577,,AH -0578,COc1ccc(N(C)C)cc1,pKAH1,5.854,25,"(m) I=0.05 to 0.10 -Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0578,,AH -0578,COc1ccc(N(C)C)cc1,pKAH1,5.893,20,(c),R4,Reliable,W32,,,"aniline, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0578,,AH -0579,COc1cc(N)cc([N+](=O)[O-])c1,pKAH1,2.11,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0579,,AH -0581,CNc1ccccc1,pKAH1,4.848,25,I<0.01,"E1cg, R4",Reliable,B1,,"- Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0581,,AH -0581,CNc1ccccc1,pKAH1,4.84,25,I=0.004 to 0.013,"E3cg, R2c",Approximate,G63,,"- Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0581,,AH -0581,CNc1ccccc1,pKAH1,4.86,25,I=0.003 to 0.005,E3dg,Approximate,W22,,"- Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0581,,AH -0581,CNc1ccccc1,pKAH1,4.82,27,"I=0.01, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,"- Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0581,,AH -0581,CNc1ccccc1,pKAH1,4.75,31.5,"I=0.01, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,"- Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0581,,AH -0582,Cc1ccccc1N,pKAH1,4.39,25,I=0.01,E3ah,Approximate,H16,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0582,Cc1ccccc1N,pKAH1,4.45,25,"C=5x10-4 -Method includes activity corrections",O5,Approximate,B66,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0582,Cc1ccccc1N,pKAH1,4.52,20,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0582,Cc1ccccc1N,pKAH1,4.44,25,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0582,Cc1ccccc1N,pKAH1,4.36,30,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0582,Cc1ccccc1N,pKAH1,4.27,35,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0582,Cc1ccccc1N,pKAH1,4.18,40,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0582,Cc1ccccc1N,pKAH1,4.42,25,I=0.05,O5,Approximate,B37,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0582,Cc1ccccc1N,pKAH1,4.44,25,"I=0, to 0.005003",E3dg,Approximate,W22,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0582,Cc1ccccc1N,pKAH1,4.39,25,Few exp. details,O2,Uncertain,K21,,"- Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0582,,AH -0583,Cc1cccc(N)c1,pKAH1,4.69,25,I=0.01,E3ah,Approximate,H16,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.6,31,I=0.01,E3ah,Approximate,H16,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.7,25,"C=0.001, I=0.02",O5,Approximate,B142,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.73,25,"C=5x10-4 -Method includes activity corrections",O5,Approximate,B66,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.80,20,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.72,25,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.64,30,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.56,35,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.48,40,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.73,25,I=0.05,O5,Approximate,B37,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.66,24.5,"C=5x10-4, McIlvaine’s buffers, “mixed” constant",O5,Uncertain,G12,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0583,Cc1cccc(N)c1,pKAH1,4.68,25,Few exp. details,O2,Uncertain,K21,,"- Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0583,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.10,25,I=0.002 to 0.006,"E3cg, R2c",Approximate,G63,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.08,24,I=0.01,E3ah,Approximate,H16,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.03,25,"C=3x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.08,25,"C=5x10-4 -Method includes activity corrections",O5,Approximate,B66,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.16,20,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.07,25,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,4.99,30,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,4.90,35,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,4.83,40,Method includes activity corrections,O5,Approximate,B65,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.08,25,I=0.05,O5,Approximate,B37,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.11,25,"κ=2, C=0.01 to 0.02","C1, K1b",Approximate,J5,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.11,25,I=0.003 to 0.005,E3dg,Approximate,W22,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.08,25,Few exp. details,O2,Uncertain,K21,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.21,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.15,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0584,Cc1ccc(N)cc1,pKAH1,5.1,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,"- Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0584,,AH -0585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,pKAH1,-3.96,25,From overlap in methanesulphonic acid solutions,O6,Uncertain,B19,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0585,,AH -0585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,pKAH1,-4.44,25+3,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0585,,AH -0585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,pKAH1,-4.45,22+2,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0585,,AH -0585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,pKAH1,-4.04,22+2,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0585,,AH -0585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,pKAH1,-4.57,25,"H2SO4, acetic acid solutions pK of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,H15,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0585,,AH -0586,Cc1cc([N+](=O)[O-])ccc1N,pKAH1,1.04,24.5,C=2x10-4,O6,Uncertain,G12,,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0586,,AH -0587,Cc1cc(N)ccc1[N+](=O)[O-],pKAH1,1.64,20,"C=5x10-4, Sorensen’s buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0587,,AH -0587,Cc1cc(N)ccc1[N+](=O)[O-],pKAH1,1.50,25,“Mixed” constant,O5,Uncertain,W21,,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0587,,AH -0588,Cc1ccc(N)cc1[N+](=O)[O-],pKAH1,3.03,17,C=0.005,E3bg,Approximate,K18,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0588,,AH -0588,Cc1ccc(N)cc1[N+](=O)[O-],pKAH1,2.96,25,C=0.005,O6,Approximate,K21,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0588,,AH -0589,CCCN(C)c1ccccc1,pKAH1,5.67,23,"I=0.0009, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"aniline, N-methyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0589,,AH -0591,CS(=O)(=O)c1cccc(N)c1,pKAH1,2.58,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,K38,,,"aniline, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0591,,AH -0591,CS(=O)(=O)c1cccc(N)c1,pKAH1,2.561,25,"C=3x10-5, taking pK of 4-nitroaniline=0.99",O6,Approximate,B84,,,"aniline, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0591,,AH -0592,CS(=O)(=O)c1ccc(N)cc1,pKAH1,1.35,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,K38,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0592,,AH -0592,CS(=O)(=O)c1ccc(N)cc1,pKAH1,1.364,25,"C=3x10-5, taking pK of 4-nitroaniline=0.99",O6,Approximate,B84,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0592,,AH -0593,CSc1cccc(N)c1,pKAH1,4.00,25,C=0.02,E3bg,Approximate,B84,,,"aniline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0593,,AH -0594,CSc1ccc(N)cc1,pKAH1,4.35,25,C=0.02,E3bg,Approximate,B84,,,"aniline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0594,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.26,25,C=2x10-4,O6,Approximate,B66,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.24,20,C=2x10-4,O6,Approximate,B65,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.26,25,C=2x10-4,O6,Approximate,B65,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.28,30,C=2x10-4,O6,Approximate,B65,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.30,35,C=2x10-4,O6,Approximate,B65,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.32,40,C=2x10-4,O6,Approximate,B65,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.29,25,From overlap in sulphuric acid solutions,O6,Approximate,B19,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.29,25+3,Taking pK of 4-nitroaniline=0.99,O6,Approximate,H19,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.28,20,From overlap in nitric acid solutions,O6,Approximate,D19,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.31,22+2,HCl and H2SO4 solutions,O6,Approximate,H53,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,0.30,22+2,DCl and D2SO4 solutions,O6,Approximate,H53,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.25,25,"C=2x10-4, HCl solutions",O6,Approximate,P5,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.25,25,"Taking pK of 4-nitroaniline=0.99, trifluoroacetic acid solutions",O6,Approximate,R2,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.36,25,Trichloroacetic acid solutions,O6,Approximate,R2,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.22,19+2,"H3PO4 solutions, taking pK of 4-nitroaniline=0.99",O6,Approximate,H43,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.26,25,Few exp. details,O6,Uncertain,K21,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0595,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.29,25,"H2SO4, acetic acid solutions pK of 4-chloro-nitroaniline taken=1.03",O6,Uncertain,H15,,"- Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0595,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.466,25,"(m) m=1.6x10-4, I=0.002 to 0.06 -Method includes activity corrections",O5,Reliable,F14,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.47,25,"C=0.001, I=0.02",O5,Approximate,B142,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.50,25,"C=4x10-5, pK of 4-nitroaniline taken as 0.99",O5,Approximate,R22,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.46,25,C=4x10-4,O6,Approximate,B66,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.52,20,C=4x10-4,O6,Approximate,B65,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.46,25,C=4x10-4,O6,Approximate,B65,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.35,35,C=4x10-4,O6,Approximate,B65,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.29,40,C=4x10-4,O6,Approximate,B65,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.50,25,C=4x10-4,O6,Approximate,B19,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.41,22+2,HCl solutions,O6,Approximate,H53,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.97,22+2,DCl solutions,O6,Approximate,H53,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,3,22+2,D2SO4 solutions,O6,Approximate,H53,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.43,,HCl solutions,O6,Uncertain,B96,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH2,-13.21,18+2,H2SO4 solutions,O6,Uncertain,B91,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.46,25,Few exp. details,O6,Uncertain,K21,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.57,25,I=0.002 to 0.1,"O5, R4",Approximate,B33,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.60,20,"I=0.1 (KCl), concentration constant E1dg",E1dg,Approximate,W36,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.52,25,"“Mixed” Constant, I not stated",O5,Uncertain,V1,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0596,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.5,25,"“Mixed” Constant, I not stated",E3bg,Uncertain,V1,,- Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0596,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.00,25,C=7x10-5,O6,Approximate,B66,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.04,20,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.00,25,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.97,30,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.93,35,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.89,40,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.02,25,C=7x10-5,O6,Approximate,B19,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.03,20,C=7x10-5,O6,Approximate,D19,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.96,22+2,HCl solutions,O6,Approximate,H53,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.53,22+2,DCl solutions,O6,Approximate,H53,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.00,25,"C=8x10-5, HCl solutions",O6,Approximate,P5,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.954,,HCl solutions,O6,Uncertain,B95,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.21,21,C=5x10-4,O6,Uncertain,G12,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.99,25,Few exp. details,O6,Uncertain,K21,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.11,25+3,Few exp. details,O6,Uncertain,H19,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0597,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.13,25,"“Mixed” Constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0597,,AH -0600,CCCN(CCC)c1ccc(N=O)cc1,pKAH1,4.17,25?,5% ethanol solution,O5,Uncertain,K10,,,"aniline, 4-nitroso-N,N-di-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0600,,AH -0601,CCC(C)(C)Nc1ccccc1,pKAH1,6.75,25,No details,,Uncertain,V14,,,"aniline, N-t-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0601,,AH -0602,CC(C)(C)CNc1ccccc1,pKAH1,4.26,18,No details,,Uncertain,V14,,,"aniline, N-neopentyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0602,,AH -0603,c1ccc(Nc2ccccc2)cc1,pKAH1,0.77,22+2,HCl solutions,O6,Approximate,H53,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0603,,AH -0603,c1ccc(Nc2ccccc2)cc1,pKAH1,1.31,22+2,DCl solutions,O6,Approximate,H53,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0603,,AH -0603,c1ccc(Nc2ccccc2)cc1,pKAH1,0.79,25,"C=5x10-5, HCl solutions",O6,Approximate,P5,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0603,,AH -0604,CC(=Nc1ccccc1)Nc1ccccc1,pKAH1,8.298,,I=0.003,E3bh,Reliable,S29,,,"aniline, N-(1-phenyliminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0604,,AH -0606,CCCOC(=O)c1ccc(N)cc1,pKAH1,2.487,25,C=6x10-5,O1,Approximate,R23,,,"aniline, 4-propoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0606,,AH -0607,CCCNc1ccccc1,pKAH1,5.04,24,"I=0.002, extrapolation from water, ethanol mixtures","E3ah, E3bg",Uncertain,H16,,,"aniline, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0607,,AH -0607,CCCNc1ccccc1,pKAH1,4.79,25,"I=0.002, extrapolation from water, ethanol mixtures",,Approximate,W43,,,"aniline, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0607,,AH -0608,CCCc1ccccc1N,pKAH1,4.36,25,,,,K37,,,"aniline, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0608,,AH -0609,C#CCNc1ccccc1,pKAH1,3.06,25,,E3dg,Uncertain,W43,,,"aniline, N-prop-2-ynyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0609,,AH -0610,NS(=O)(=O)c1ccc(Nc2ccccn2)cc1,pKAH1,8.43,,C=0.0025 pK for HL=H+ + L-,E3bh,Uncertain,B47,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0610,,AH -0610,NS(=O)(=O)c1ccc(Nc2ccccn2)cc1,pKB1,11.42,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0610,,B -0610,NS(=O)(=O)c1ccc(Nc2ccccn2)cc1,pKB2,13.0,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0610,,B -0610,NS(=O)(=O)c1ccc(Nc2ccccn2)cc1,pKAH1,8.64,20,C=0.0025 pK for HL=H+ + L-,E3dg,Approximate,G40,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0610,,AH -0611,Nc1ccccc1S(N)(=O)=O,pKAH1,1.0,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0611,,AH -0612,Nc1cccc(S(N)(=O)=O)c1,pKAH1,2.90,25,"C=0.004, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,Z6,,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0612,,AH -0612,Nc1cccc(S(N)(=O)=O)c1,pKAH1,2.84,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0612,,AH -0612,Nc1cccc(S(N)(=O)=O)c1,pKAH1,2.9,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0612,,AH -0613,Nc1ccc(S(N)(=O)=O)cc1,pKAH1,2.058,24,C=6x10-5,O6,Approximate,K40,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,AH -0613,Nc1ccc(S(N)(=O)=O)cc1,pKAH1,2.30,20,C=0.025,E3bg,Approximate,A36,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,AH -0613,Nc1ccc(S(N)(=O)=O)cc1,pKAH2,10.26,20,C=0.025,E3bg,Approximate,A36,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,AH -0613,Nc1ccc(S(N)(=O)=O)cc1,pKAH1,2.02,25,C=5x10-5,O6,Approximate,G49,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,AH -0613,Nc1ccc(S(N)(=O)=O)cc1,pKB,11.90,room_temp.,C=5x10-5,O5,Uncertain,R25,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,B -0613,Nc1ccc(S(N)(=O)=O)cc1,pKAH2,10.59,room_temp.,C=5x10-5,O5,Uncertain,R25,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,AH -0613,Nc1ccc(S(N)(=O)=O)cc1,pKAH2,10.43,,C=5x10-5,E3bh,Uncertain,B47,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,AH -0613,Nc1ccc(S(N)(=O)=O)cc1,pKB,11.64,,C=5x10-5,"E3bh, C",Uncertain,B47,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,B -0613,Nc1ccc(S(N)(=O)=O)cc1,pKAH2,10.7,20,C=0.0025 pK for HL=H+ + L-,,Uncertain,G40,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,AH -0613,Nc1ccc(S(N)(=O)=O)cc1,pKAH1,2.10,25,"C=0.004, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,Z6,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0613,,AH -0616,Cc1cccc(C)c1N(C)C,pKAH1,5.82,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0616,,AH -0616,Cc1cccc(C)c1N(C)C,pKAH1,5.3,25,"C=0.001, extrapolation from water, ethanol mixtures",,Uncertain,K37,,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0616,,AH -0617,Cc1cc(C)c(C)c(N)c1C,pKAH1,4.30,25,I=0.003 to 0.005,O5,Approximate,W21,,,"aniline, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0617,,AH -0618,Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N,pKAH1,2.36,25,“Mixed” constant,O5,Uncertain,W21,,,"aniline, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0618,,AH -0622,Nc1cccc(C(F)(F)F)c1,pKAH1,3.49,25,"C=3x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0622,,AH -0623,Nc1ccc(C(F)(F)F)cc1,pKAH1,2.45,25,"C=3x10-5, pK of 4-nitroaniline taken as 0.99",O6,Approximate,R22,,,"aniline, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0623,,AH -0624,Cc1ccccc1N(C)C,pKAH1,5.94,20,I=0.0025,E3ah,Approximate,H16,,- Other measurement: G32,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0624,,AH -0624,Cc1ccccc1N(C)C,pKAH1,6.11,25,I=0.003 to 0.005,E3dg,Approximate,W22,,- Other measurement: G32,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0624,,AH -0625,Cc1cccc(N(C)C)c1,pKAH1,5.344,25,"I=0.05, -Method includes activity corrections",O5,Reliable,F14,,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0625,,AH -0625,Cc1cccc(N(C)C)c1,pKAH1,5.24,25,No details,,Uncertain,H16,,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0625,,AH -0626,Cc1ccc(N(C)C)cc1,pKAH1,5.627,25,"I=0.05 -Method includes activity corrections",O5,Reliable,F14,,- Other measurement: P56,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0626,,AH -0626,Cc1ccc(N(C)C)cc1,pKAH1,5.612,20,(c),"O1, R4",Reliable,E32,,- Other measurement: P56,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0626,,AH -0626,Cc1ccc(N(C)C)cc1,pKAH1,5.56,21.5,I=0.0013,E3ah,Approximate,H16,,- Other measurement: P56,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0626,,AH -0627,CNc1c(C)cccc1C,pKAH1,6.12,25,C=0.001,E3dg,Approximate,G21,,,"aniline, N,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0627,,AH -0628,Cc1cc(C)c(N)c(C)c1,pKAH1,4.38,25,I=0.05,O5,Approximate,B37,,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0628,,AH -0628,Cc1cc(C)c(N)c(C)c1,pKAH1,4.37,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0628,,AH -0629,Cc1cc(N)cc(C)c1C,pKAH1,5.12,20.5,,E3b,Approximate,G12,,,"aniline, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0629,,AH -0630,C[Si](C)(C)c1cccc(N)c1,pKAH1,4.64,25,,E3bg,Approximate,B53,,,"aniline, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0630,,AH -0631,C[Si](C)(C)c1ccc(N)cc1,pKAH1,4.36,25,,E3bg,Approximate,B53,,,"aniline, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0631,,AH -0632,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-9.41,25+3,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0632,,AH -0633,C[Si](C)(C)CNc1ccccc1,pKB,8.70,room_temp.,Few details,E3bg,Uncertain,N28,,,"aniline, N-(trimethylsilylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0633,,B -0637,CC[N+]([O-])(CC)c1ccccc1,pKAH1,4.53,20,,E,,N31,,,"N,N-Diethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0637,,AH -0638,C[N+](C)([O-])c1ccccc1,pKAH1,4.21,20,,E,,N31,,,"N,N-Dimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0638,,AH -0641,Cc1ccccc1[N+](C)(C)[O-],pKAH1,4.78,20,,E,,N31,,,"N,N,2-Trimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0641,,AH -0642,Cc1ccc([N+](C)(C)[O-])cc1,pKAH1,4.32,20,,E,,N31,,,"N,N,4-Trimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0642,,AH -0643,C[N+](C)(C)c1cccc(O)c1.[Cl-],pKAH1,7.982,25+0.5,"I=0.005 to 0.02, in tris(hydroxymethyl)aminomethane buffers","O6, R4",Approximate,W33,,,3-Hydroxyphenyltrimethylammonium chloride,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0643,,AH -0644,C[N+](C)(C)c1ccc(O)cc1.[Cl-],pKAH1,8.203,25+0.5,"I=0.005 to 0.02, in tris(hydroxymethyl)aminomethane buffers","O6, R4",Approximate,W33,,,4-Hydroxyphenyltrimethylammonium chloride,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0644,,AH -0645,Nc1cccc2cc3ccccc3cc12,pKAH1,4.1,25,"I=0.3, ""mixed"" constant",Method not stated,Uncertain,H66,,"- For pKs of 1-amino-, of 2-amino- and 9-amino- anthracene in 50% ethanol, see ref. E23","anthracene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0645,,AH -0646,c1ccc(/N=N/c2ccccc2)cc1,pKAH1,-2.48,25+3,H2SO4 solutions,O6,Uncertain,K39,,,Azobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0646,,AH -0647,Nc1ccc(/N=N/c2ccccc2)cc1,pKAH1,2.82,25,C=2x10-5 to 5x10-5,O6,Approximate,B19,,"- For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0647,,AH -0647,Nc1ccc(/N=N/c2ccccc2)cc1,pKAH1,2.76,22+2,HCl solutions,O6,Approximate,H53,,"- For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0647,,AH -0647,Nc1ccc(/N=N/c2ccccc2)cc1,pKAH1,2.79,22+2,H2SO4 solutions,O6,Approximate,H53,,"- For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0647,,AH -0647,Nc1ccc(/N=N/c2ccccc2)cc1,pKAH1,3.33,22+2,DCl solutions,O6,Approximate,H53,,"- For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0647,,AH -0647,Nc1ccc(/N=N/c2ccccc2)cc1,pKAH1,3.32,22+2,D2SO4 solutions,O6,Approximate,H53,,"- For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0647,,AH -0647,Nc1ccc(/N=N/c2ccccc2)cc1,pKAH1,2.90,room_temp.,"""Mixed"" constant",O5,Uncertain,B150,,"- For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0647,,AH -0647,Nc1ccc(/N=N/c2ccccc2)cc1,pKAH1,2.80,10.5,C=2x10-5 to 5x10-5,O6,Uncertain,H19,,"- For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0647,,AH -0648,Cc1cccc(/N=N/c2ccc(N)cc2)c1,pKAH1,2.88,room_temp.,"""Mixed"" constant",O5,Uncertain,B150,,,"azobenzene, 4-amino-3'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0648,,AH -0649,Cc1ccc(/N=N/c2ccc(N)cc2)cc1,pKAH1,3.04,room_temp.,"""Mixed"" constant",O5,Uncertain,B150,,,"azobenzene, 4-amino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0649,,AH -0650,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,pKAH1,1.52,,C=5x10-6,O6,Uncertain,H19,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0650,,AH -0650,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,pKAH1,0.99,22+2,HCl solutions,O6,Approximate,H53,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0650,,AH -0650,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,pKAH1,1.55,22+2,DCl solutions,O6,Approximate,H53,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0650,,AH -0652,CN(C)c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1,pKAH1,2.64,not_stated,Visual matching,O,Uncertain,H35,,,"azobenzene, 3-carboxy-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0652,,AH -0653,CN(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1,pKAH1,2.35,not_stated,Visual matching,O,Uncertain,H35,,,"azobenzene, 4-carboxy-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0653,,AH -0654,O=C(O)c1ccccc1/N=N/c1ccc(O)cc1,pKAH1,-1.26,25+3,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 2-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0654,,AH -0654,O=C(O)c1ccccc1/N=N/c1ccc(O)cc1,pKAH3,8.2,25+3 (assumed),“Mixed” constant,O5,Uncertain,K39,,,"azobenzene, 2-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0654,,AH -0655,O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1,pKAH1,-1.64,25+3,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0655,,AH -0655,O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1,pKAH3,7.9,25+3 (assumed),“Mixed” constant,O5,Uncertain,K39,,,"azobenzene, 4-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0655,,AH -0656,CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1,pKAH1(50% ethanol),2.00,,C=10-4,O6,Uncertain,R28,,,"azobenzene, 4-chloro-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0656,,AH -0656,CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1,pKAH2,-4.72,,Aqueous H2SO4 solutions,O5,Uncertain,R28,,,"azobenzene, 4-chloro-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0656,,AH -0657,CCN(CC)c1ccc(/N=N/c2ccc(O)cc2)cc1,pKAH1,-1.89,20,In aq. HCl solutions,O6,,M37,,,"azobenzene, 4-diethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0657,,AH -0658,CCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1,pKAH1,-2.70,20,In aq. HCl solutions,O6,,M37,,,"azobenzene, 4-diethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0658,,AH -0659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH1,3.299,18,C=10-6,O6,Approximate,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0659,,AH -0659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH1,3.226,25,C=10-6,O6,Approximate,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0659,,AH -0659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH1,3.122,35,C=10-6,O6,Approximate,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0659,,AH -0659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH2,-1.3,20,C=10-6,O6,Uncertain,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0659,,AH -0659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH1,3.5,25+3,“Mixed” constant,O5,Uncertain,K39,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0659,,AH -0659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH2,-4.37,25+3 (assumed),Aqueous H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0659,,AH -0659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH1(50% ethanol),2.27,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0659,,AH -0659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH2,-4.5,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0659,,AH -0659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH1,3.29,18,C=10-6,O6,Uncertain,G61,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0659,,AH -0660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,pKAH1,-1.81,25+3,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0660,,AH -0660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,pKAH2,3.4,25+3 (assumed),“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0660,,AH -0660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,pKAH3,8.6,25+3 (assumed),“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0660,,AH -0660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,pKAH1,2.95,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0660,,AH -0660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,pKAH2,-2.30,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0660,,AH -0661,CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1,pKAH1(50% ethanol),2.06,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0661,,AH -0661,CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1,pKAH2,-4.94,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0661,,AH -0662,COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,pKAH1(50% ethanol),2.35,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0662,,AH -0662,COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,pKAH2,-2.13,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0662,,AH -0663,COC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,pKAH1,2.60,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0663,,AH -0663,COC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,pKAH2,-3.10,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0663,,AH -0664,Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,pKAH1(50% ethanol),2.31,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0664,,AH -0664,Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,pKAH2,-3.63,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0664,,AH -0665,CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,pKAH1(50% ethanol),1.81,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0665,,AH -0665,CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,pKAH2,-6.69,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0665,,AH -0667,Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,pKAH1,-1.3,25+3,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-hydroxy-2,2',4',6,6'-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0667,,AH -0667,Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,pKAH2,9.1,25+3 (assumed),“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-hydroxy-2,2',4',6,6'-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0667,,AH -0668,O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1,pKAH1,-3.47,25+3,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,"- For pKs of azobenzene and derivatives containing one or more of the following groups-acetyl, bromo, cyano, ethoxy, hydroxy, methoxy, methyl, nitro-in 20% ethanol see refs. J4 and Y5","azobenzene, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0668,,AH -0668,O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1,,,25+3 (assumed),For pKs of some alkylaminoazobenzenes in 50% ethanol see ref. B5,O6,Uncertain,H19,,"- For pKs of azobenzene and derivatives containing one or more of the following groups-acetyl, bromo, cyano, ethoxy, hydroxy, methoxy, methyl, nitro-in 20% ethanol see refs. J4 and Y5","azobenzene, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0668,, -0671,N=C(N)c1ccccc1,pKAH1,11.6,20,"C=0.1, “mixed” constant",E3bg,Uncertain,A47,,"- For pKs of substituted benzamidine and cinnamidine, in 50% ethanol, see refs. L56, L57","benzene, amidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0671,,AH -0678,CC(N)c1ccccc1,pKAH1,9.08,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0678,,AH -0678,CC(N)c1ccccc1,pKAH1,9.59,17,C=0.01,E3dg,Approximate,K19,,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0678,,AH -0679,NCCc1ccccc1,pKAH1,9.96,19,C=0.01,E3dg,Approximate,G21,,- Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0679,,AH -0679,NCCc1ccccc1,pKAH1,9.84,25,C=0.01,E3dg,Approximate,G21,,- Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0679,,AH -0679,NCCc1ccccc1,pKAH1,9.83,25,C=0.0006 to 0.002,E3d,Approximate,L14,,- Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0679,,AH -0679,NCCc1ccccc1,pKAH1,9.79,25,C=0.02,E3dh,Approximate,C9,,- Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0679,,AH -0679,NCCc1ccccc1,pKAH1,9.86,20,"C=0.01, I=0.1, “mixed” constants",,Approximate,L31,,- Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0679,,AH -0679,NCCc1ccccc1,pKAH1,9.78,,C=5x10-6,E3cg,Uncertain,T15,,- Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0679,,AH -0688,NC(=NO)c1ccccc1,pKAH1,4.95,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, C-amino-C-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0688,,AH -0688,NC(=NO)c1ccccc1,pKAH1,4.79,20,C=0.006,E3bg,Approximate,A39,,,"benzene, C-amino-C-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0688,,AH -0689,Cc1ccccc1C(N)=NO,pKAH1,3.99,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, 1-(C-amino-C-hydroxyiminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0689,,AH -0690,Cc1ccc(C(N)=NO)cc1,pKAH1,5.10,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, 1-(C-amino-C-hydroxyiminomethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0690,,AH -0695,CC(C)c1ccccc1N,pKAH1,10.38,20,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0695,,AH -0695,CC(C)c1ccccc1N,pKAH1,10.27,25,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0695,,AH -0709,CN(CCCc1ccccc1)C(C1CCCCC1)C1CCCCC1,pKAH1,7.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E19,,,"benzene, 3-[(biscyclohexylmethyl)methylamino]propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0709,,AH -0710,CCC(OC(=O)c1ccccc1)C(N(C)C)N(C)C,pKAH1,9.16,,C=0.001,E3dg,Uncertain,K58,,,"benzene, [1-(bisdimethylaminomethyl)propoxycarbonyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0710,,AH -0711,CCN(CC)CCOC(=O)c1ccc(Br)cc1,pKAH1,8.12,Room,C=0.002,O4,Uncertain,R30,,,"benzene, 1-bromo-4-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0711,,AH -0712,CCCCOc1cccc(C(=O)OCCN(CC)CC)c1,pKAH1,8.11,Room,C=0.002,O4,Uncertain,R30,,,"benzene, 1-n-butoxy-3-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0712,,AH -0714,NC(=O)c1ccccc1,pKAH1,-1.85,18+3,Aqueous H2SO4 solutions,O6,Uncertain,E10,,,"benzene, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0714,,AH -0715,COc1ccc(C(N)=O)cc1,pKAH1,-1.60,18+3,Aqueous H2SO4 solutions,O6,Uncertain,E10,,,"benzene, 1-carbamoyl-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0715,,AH -0716,NC(=O)c1ccc([N+](=O)[O-])cc1,pKAH1,-2.58,18,"From pK of p-methoxybenzamide, using Hammett sigma values",,Uncertain,E10,,,"benzene, 1-carbamoyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0716,,AH -0717,CCN(CC)CCOC(=O)c1ccc(Cl)cc1,pKAH1,8.08,Room,C=0.002,O4,Uncertain,R30,,,"benzene, 1-chloro-4-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0717,,AH -0718,N=C(N)Nc1ccc(Cl)cc1,pKAH1,10.6,22.5+2.5,I not given,O5,Uncertain,G1,,,"benzene, 1-chloro-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0718,,AH -0726,c1ccc(CCNC(Cc2ccccc2)Cc2ccccc2)cc1,pKAH1,6.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (2-(dibenzylmethyl)aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0726,,AH -0727,c1ccc(CCCNC(Cc2ccccc2)Cc2ccccc2)cc1,pKAH1,7.2,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (3-(dibenzylmethyl)aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0727,,AH -0729,CCN(CC)CCCOC(=O)C=Cc1ccccc1,pKAH1,9.71,25,C=0.001,E3dg,Uncertain,K58,,,"benzene, 2-[3-(diethylamino)propoxycarbonyl]vinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0729,,AH -0734,CC(CO)NCCc1ccc(O)c(O)c1,pKAH1,8.57,25,"C=0.0006 to 0.002, neutral mol. unstable",E3d,Uncertain,L14,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-propylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0734,,AH -0740,C[C@@H]([C@H](O)c1ccccc1)N(C)C,pKAH1,9.20,26,C~0.003,E3bg,Approximate,P51,,,"benzene, (2-dimethylamino-1-hydroxy)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,N-Methylephedrine,perrin,perrin0740,,AH -0746,NNC(=O)c1ccccc1,pKAH1,3.03,20,,E3b,Uncertain,A21,,,"benzene, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0746,,AH -0746,NNC(=O)c1ccccc1,pKAH2,12.45,20,,E3b,Uncertain,A21,,,"benzene, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0746,,AH -0755,CC(C)NCC(=O)c1ccc(O)cc1,pKAH1,7.64,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0755,,AH -0755,CC(C)NCC(=O)c1ccc(O)cc1,pKAH1,7.53,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0755,,AH -0755,CC(C)NCC(=O)c1ccc(O)cc1,pKAH2,9.58,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0755,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,10.252,0,"(c) C=0.02 to 0.04, I=0.10 to 0.30","E1a, R4",Reliable,E34,Thermodynamic quantities are derived from the results,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.958,10,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01","E1a, R4",Reliable,E34,Thermodynamic quantities are derived from the results,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.679,20,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01","E1a, R4",Reliable,E34,Thermodynamic quantities are derived from the results,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.413,30,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01","E1a, R4",Reliable,E34,Thermodynamic quantities are derived from the results,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.158,40,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01","E1a, R4",Reliable,E34,Thermodynamic quantities are derived from the results,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,8.919,50,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01","E1a, R4",Reliable,E34,Thermodynamic quantities are derived from the results,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,8.692,60,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01","E1a, R4",Reliable,E34,Thermodynamic quantities are derived from the results,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.942,10,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01",,,A81,,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.720,17.6,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01",,,A81,,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.522,25,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01",,,A81,,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.364,31,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01",,,A81,,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.205,38,"Using second hydrogen electrode instead of Ag|AgCl, and extrapolating first to C=0, then to I=01",,,A81,,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.58,25,C=0.0006 to 0.002,E3d,Approximate,L14,,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.49,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Approximate,L31,,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0759,CN[C@@H](C)[C@H](O)c1ccccc1,pKAH1,9.56,22,C~0.003,E3bg,Approximate,P51,,- Other measurement: A1,"benzene, (1-hydroxy-2-methylamino)propyl-","['chemaxon_nickname', 'cirpy_nickname']",2.0,ephedrine,perrin,perrin0759,,AH -0771,N=COCc1ccccc1,pKAH1,5.8,,"C=0.14, as hydrochloride, ""mixed"" constant",E3bg,Uncertain,E12,,,"benzene, iminomethoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0771,,AH -0780,Cc1ccc(S(N)(=O)=O)cc1,pKAH1,-3.3,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"benzene, 1-methyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0780,,AH -0784,N#[N+]c1ccccc1,pKAH1,11.08,0,,C1,Uncertain,D12,,,Benzenediazonium ion,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0784,,AH -0785,NCc1ccccc1,pKAH1,9.62,25,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0785,,AH -0785,NCc1ccccc1,pKAH1,9.32,35,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0785,,AH -0785,NCc1ccccc1,pKAH1,9.33,25,C=0.02,E3dh,Approximate,C9,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0785,,AH -0785,NCc1ccccc1,pKAH1,9.35,25,C=0.02,E3bg,Approximate,R24,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0785,,AH -0785,NCc1ccccc1,pKAH1,9.29,20,No details given,E3d,Uncertain,H6,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0785,,AH -0785,NCc1ccccc1,pKAH1,9.46,30?,"I=1, ""mixed"" constant",E3bg,Uncertain,G35,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0785,,AH -0787,CN(Cc1ccccc1)C(C1CCCCC1)C1CCCCC1,pKAH1,7.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(biscyclohexylmethyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0787,,AH -0788,COc1ccc(CN(C)C(C2CCCCC2)C2CCCCC2)cc1,pKAH1,7.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(biscyclohexylmethyl)methyl-p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0788,,AH -0789,CC(O)CN(Cc1ccccc1)CC(C)O,pKAH1,7.5,,No details,,Uncertain,B81,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0789,,AH -0791,NCc1ccccc1Cl,pKAH1,5.20,,No details,,,W7,,,"benzylamine, o-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0791,,AH -0793,c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,pKAH1,7.6,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0793,,AH -0793,c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,pKAH1,6.5,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0793,,AH -0794,CCOc1cccc(CNC(Cc2ccccc2)Cc2ccccc2)c1,pKAH1,6.4,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-m-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0794,,AH -0795,CC(C)c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,pKAH1,6.55,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-p-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0795,,AH -0796,COc1ccccc1CNC(Cc1ccccc1)Cc1ccccc1,pKAH1,6.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-o-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0796,,AH -0797,O=[N+]([O-])c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,pKAH1,7.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0797,,AH -0798,CCN(CC)Cc1ccccc1,pKAH1,9.44,25,,C2,Uncertain,G31,,,"benzylamine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0798,,AH -0799,COc1cccc(CN)c1OC,pKAH1,9.41,25,,E3bg,Approximate,R24,,,"benzylamine, 2,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0799,,AH -0800,COc1ccc(CN)cc1OC,pKAH1,9.39,25,,E3bg,Approximate,R24,,,"benzylamine, 3,4-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0800,,AH -0801,CN(C)Cc1ccccc1,pKAH1,8.91,25,,C2,Uncertain,G31,,,"benzylamine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0801,,AH -0802,c1ccc(CNCC(c2ccccc2)c2ccccc2)cc1,pKAH1,7.6,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(2,2-diphenylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0802,,AH -0803,CN(Cc1ccccc1)CC(c1ccccc1)c1ccccc1,pKAH1,7.5,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-diphenylethylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0803,,AH -0804,c1ccc(CCC(NCc2ccccc2)c2ccccc2)cc1,pKAH1,6.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(1,3-diphenylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0804,,AH -0805,CCNCc1ccccc1,pKAH1,9.64,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0805,,AH -0806,COc1cccc(CN)c1O,pKAH1,8.70,25,,E3bg,Approximate,R24,,,"benzylamine, 2-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0806,,AH -0806,COc1cccc(CN)c1O,pKAH2,11.06,25,,E3bg,Approximate,R24,,,"benzylamine, 2-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0806,,AH -0807,COc1c(O)cccc1CN,pKAH1,8.89,25,,E3bg,Approximate,R24,,,"benzylamine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0807,,AH -0807,COc1c(O)cccc1CN,pKAH2,10.54,25,,E3bg,Approximate,R24,,,"benzylamine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0807,,AH -0808,COc1cc(CN)ccc1O,pKAH1,8.94,25,,E3bg,Approximate,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0808,,AH -0808,COc1cc(CN)ccc1O,pKAH2,10.52,25,,E3bg,Approximate,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0808,,AH -0808,COc1cc(CN)ccc1O,pKAH1,8.94,25,,O1,Approximate,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0808,,AH -0808,COc1cc(CN)ccc1O,pKAH2,10.46,25,,O1,Uncertain,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0808,,AH -0809,COc1ccccc1CN,pKAH1,9.70,25,C=0.02,,Approximate,C9,,,"benzylamine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0809,,AH -0810,COc1cccc(CN)c1,pKAH1,9.15,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0810,,AH -0811,COc1ccc(CN)cc1,pKAH1,9.47,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0811,,AH -0812,CNCc1ccccc1,pKAH1,9.54,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0812,,AH -0813,Cc1ccccc1CN,pKAH1,9.19,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0813,,AH -0814,Cc1cccc(CN)c1,pKAH1,9.33,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0814,,AH -0815,Cc1ccc(CN)cc1,pKAH1,9.36,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0815,,AH -0816,NCc1ccc2c(c1)OCO2,pKAH1,9.37,25,,E3bg,Approximate,R24,,,"benzylamine, 3,4-methylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0816,,AH -0817,NCc1c(F)c(F)c(F)c(F)c1F,pKAH1,7.67,25,C=0.005 to 0.01,E3bg,Approximate,B68,,,"benzylamine, 2,3,4,5,6-pentafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0817,,AH -0818,CCCNCc1ccccc1,pKAH1,9.58,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, N-propyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin0818,,AH -0819,NCc1ccccc1S(N)(=O)=O,pKAH1,8.53,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0819,,AH -0819,NCc1ccccc1S(N)(=O)=O,pKAH2,10.11,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0819,,AH -0820,NCc1cccc(S(N)(=O)=O)c1,pKAH1,8.55,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0820,,AH -0820,NCc1cccc(S(N)(=O)=O)c1,pKAH2,10.14,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0820,,AH -0821,NCc1ccc(S(N)(=O)=O)cc1,pKAH1,8.52,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0821,,AH -0821,NCc1ccc(S(N)(=O)=O)cc1,pKAH2,10.08,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0821,,AH -0821,NCc1ccc(S(N)(=O)=O)cc1,pKAH1,8.18,20,"C=0.005, as hydrochloride",E3bg,Uncertain,G26,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0821,,AH -0821,NCc1ccc(S(N)(=O)=O)cc1,pKAH2,10.23,20,"C=0.005, as hydrochloride",E3bg,Uncertain,G26,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0821,,AH -0822,[O-][N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1,pKAH1,4.78,~22,"Low, unspecified, ethanol concentration",E3bg,Uncertain,D17,,,"benzylamine-N-oxide, N,N-dibenzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0822,,AH -0823,Nc1ccccc1-c1ccccc1,pKAH1,3.83,18,"C=0.004, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"biphenyl, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0823,,AH -0823,Nc1ccccc1-c1ccccc1,pKAH1,3.82,22,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"biphenyl, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0823,,AH -0824,Nc1cccc(-c2ccccc2)c1,pKAH1,4.25,17,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"biphenyl, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0824,,AH -0825,Nc1ccc(-c2ccccc2)cc1,pKAH1,4.35,18,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0825,,AH -0825,Nc1ccc(-c2ccccc2)cc1,pKAH1,4.22,29,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0825,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH1,4.95,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH2,3.85,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH1,5.09,20,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",E3dh,Uncertain,P55,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH2,3.79,20,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",E3dh,Uncertain,P55,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH1,5.10,,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH2,3.61,,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH1,4.70,30,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH2,3.48,30,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH1,4.66,20,In 0.01M buffer solutions,O5,Approximate,A54,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0826,Nc1ccc(-c2ccc(N)cc2)cc1,pKAH2,3.57,20,In 0.01M buffer solutions,O5,Approximate,A54,,- Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0826,,AH -0827,Cc1cccc(N)c1-c1c(C)cccc1N,pKAH2,2.1,25,,O6,Uncertain,P38,,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0827,,AH -0827,Cc1cccc(N)c1-c1c(C)cccc1N,pKAH2,2.2,25,,O6,Uncertain,P38,,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0827,,AH -0827,Cc1cccc(N)c1-c1c(C)cccc1N,pKAH1,3.7,25,,E3bg,Uncertain,P38,,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0827,,AH -0828,Cc1ccc(N)cc1-c1cc(N)ccc1C,pKAH2,3.8,25,,O6,Uncertain,P38,,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0828,,AH -0828,Cc1ccc(N)cc1-c1cc(N)ccc1C,pKAH1,5.0,25,,E3bg,Uncertain,P38,,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0828,,AH -0828,Cc1ccc(N)cc1-c1cc(N)ccc1C,pKAH2,3.8,25,,E3bg,Uncertain,P38,,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0828,,AH -0830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,pKAH2,3.4,25,,O6,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0830,,AH -0830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,pKAH2,3.5,25,,O6,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0830,,AH -0830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,pKAH1,4.5,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0830,,AH -0830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,pKAH2,3.3,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0830,,AH -0835,Nc1cccc2c1Cc1ccccc1-2,pKAH1,3.87,25,No other details,O5,Uncertain,G44,,,"fluorene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0835,,AH -0835,Nc1cccc2c1Cc1ccccc1-2,pKAH1,3.67,40,No other details,O5,Uncertain,G44,,,"fluorene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0835,,AH -0836,Nc1ccc2c(c1)Cc1ccccc1-2,pKAH1,4.64,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0836,,AH -0836,Nc1ccc2c(c1)Cc1ccccc1-2,pKAH1,4.42,40,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0836,,AH -0837,Nc1ccc2c(c1)-c1ccccc1C2,pKAH1,4.82,25,No other details,O5,Uncertain,G44,,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0837,,AH -0837,Nc1ccc2c(c1)-c1ccccc1C2,pKAH1,4.57,40,No other details,O5,Uncertain,G44,,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0837,,AH -0838,Nc1cccc2c1-c1ccccc1C2,pKAH1,3.39,25,No other details,O5,Uncertain,G44,,,"fluorene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0838,,AH -0838,Nc1cccc2c1-c1ccccc1C2,pKAH1,3.52,40,No other details,O5,Uncertain,G44,,,"fluorene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0838,,AH -0839,Nc1ccc2c(c1O)Cc1ccccc1-2,pKAH1,4.82,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0839,,AH -0839,Nc1ccc2c(c1O)Cc1ccccc1-2,pKAH2,11.25,40,In 70% ethanol,E3dg,Uncertain,G44,,,"fluorene, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0839,,AH -0840,Nc1ccc2c(c1)Cc1cccc(O)c1-2,pKAH1,4.73,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0840,,AH -0840,Nc1ccc2c(c1)Cc1cccc(O)c1-2,pKAH2,11.9,40,In 70% ethanol,E3dg,Uncertain,G44,,,"fluorene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0840,,AH -0841,Nc1ccc2c(c1)Cc1ccc(O)cc1-2,pKAH1,4.63,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0841,,AH -0841,Nc1ccc2c(c1)Cc1ccc(O)cc1-2,pKAH2,11.9,40,In 70% ethanol,E3dg,Uncertain,G44,,,"fluorene, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0841,,AH -0842,Nc1ccc2c(c1)Cc1cc(O)ccc1-2,pKAH1,4.88,25,No other details,O5,Uncertain,G44,,"- For pKs of aminofluorenes, their acetamido- amino-, bromo-, chloro-, fluoro-, hydroxy-, iodo, methoxy-, N-methyl-, N,N-dimethyl-, and nitro-derivatives, and aminofluorenones, in 70% ethanol, see ref. G44","fluorene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0842,,AH -0842,Nc1ccc2c(c1)Cc1cc(O)ccc1-2,pKAH2,11.8,40,In 70% ethanol,E3dg,Uncertain,G44,,"- For pKs of aminofluorenes, their acetamido- amino-, bromo-, chloro-, fluoro-, hydroxy-, iodo, methoxy-, N-methyl-, N,N-dimethyl-, and nitro-derivatives, and aminofluorenones, in 70% ethanol, see ref. G44","fluorene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0842,,AH -0846,NC1CCc2ccccc21,pKAH1,9.21,22.5,C=0.01,E3bg,Approximate,K17,,"- The widely different pK values given in ref. B87 for 1-amino and N-alkyl-substituted 1-amino- indanes are probably unreliable, being based on measurements of the slight extent to which the salts are hydrolysed in solution","indan, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0846,,AH -0847,NC1Cc2ccccc2C1,pKAH1,9.57,21.5,C=0.01,E3bg,Approximate,K17,,,"indan, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0847,,AH -0848,Nc1ccc2c(c1)CCC2,pKAH1,5.31,16,C=0.01,E3bg,Approximate,K19,,,"indan, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0848,,AH -0849,NC1Cc2ccccc2C1O,pKAH1,8.13,25,,C1,Uncertain,P42,,,"indan, 2-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0849,,AH -0855,O=[N+]([O-])c1cccc(NC2CCc3ccccc32)c1,pKAH1,-0.46,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Very uncertain,B87,,,"indan, 1-(m-nitrophenylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0855,,AH -0856,O=[N+]([O-])c1ccc(NC2CCc3ccccc32)cc1,pKAH1,-1.13,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Very uncertain,B87,,,"indan, 1-(p-nitrophenylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0856,,AH -0857,c1ccc(NC2CCc3ccccc32)cc1,pKAH1,1.80,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0857,,AH -0858,Cc1ccccc1NC1CCc2ccccc21,pKAH1,0.83,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-(o-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0858,,AH -0859,Cc1cccc(NC2CCc3ccccc32)c1,pKAH1,2.49,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-(m-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0859,,AH -0860,Cc1ccc(NC2CCc3ccccc32)cc1,pKAH1,1.80,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-(p-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0860,,AH -0863,Nc1cccc2ccccc12,pKAH1,3.96,22,I=0.005,E3ah,Approximate,H16,,- Other measurement: B59,"naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0863,,AH -0863,Nc1cccc2ccccc12,pKAH1,3.92,25,"C~0.0008, I=0.02",O5,Approximate,B143,,- Other measurement: B59,"naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0863,,AH -0864,Nc1ccc2ccccc2c1,pKAH1,4.14,23,I=0.005,E3ah,Approximate,H16,,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0864,,AH -0864,Nc1ccc2ccccc2c1,pKAH1,4.16,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0864,,AH -0864,Nc1ccc2ccccc2c1,pKAH1,4.15,25,No details,,Uncertain,G44,,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0864,,AH -0865,Nc1cc(Br)cc2ccccc12,pKAH1,2.67,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0865,,AH -0866,Nc1ccc(Br)c2ccccc12,pKAH1,3.21,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0866,,AH -0867,Nc1cc(Br)c2ccccc2c1,pKAH1,3.40,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0867,,AH -0868,Nc1cc(Cl)cc2ccccc12,pKAH1,2.69,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0868,,AH -0869,Nc1cccc2c(Cl)cccc12,pKAH1,3.34,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0869,,AH -0870,Nc1cccc2cc(Cl)ccc12,pKAH1,3.48,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0870,,AH -0871,Nc1cccc2ccc(Cl)cc12,pKAH1,3.48,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0871,,AH -0872,Nc1cc(Cl)c2ccccc2c1,pKAH1,3.38,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0872,,AH -0873,Nc1ccc2ccc(Cl)cc2c1,pKAH1,3.71,23,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0873,,AH -0874,N#Cc1cc(N)c2ccccc2c1,pKAH1,2.26,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0874,,AH -0875,N#Cc1cc(N)cc2ccccc12,pKAH1,2.66,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0875,,AH -0876,Nc1cc(O)c(O)c2ccccc12,pKAH1,4.41,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1-amino-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0876,,AH -0876,Nc1cc(O)c(O)c2ccccc12,pKAH2,9.32,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1-amino-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0876,,AH -0877,Nc1cc(O)c2ccccc2c1O,pKAH1,4.04,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0877,,AH -0877,Nc1cc(O)c2ccccc2c1O,pKAH2,9.57,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0877,,AH -0877,Nc1cc(O)c2ccccc2c1O,pKAH3,11.27,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0877,,AH -0878,Nc1cc(O)cc2ccccc12,pKAH1,3.30,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0878,,AH -0879,Nc1cccc2c(O)cccc12,pKAH1,3.96,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0879,,AH -0880,Nc1cccc2cc(O)ccc12,pKAH1,3.97,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0880,,AH -0881,Nc1cccc2ccc(O)cc12,pKAH1,4.20,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0881,,AH -0882,Nc1ccc2c(O)cccc2c1,pKAH1,4.07,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0882,,AH -0883,Nc1ccc2ccc(O)cc2c1,pKAH1,4.25,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0883,,AH -0884,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,pKAH1,3.627,20,C=0.001,E3bg,Approximate,P22,,,"naphthalene, 1-amino-8-hydroxy-3,6-disulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0884,,AH -0884,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,pKAH2,8.827,20,C=0.001,E3bg,Approximate,P22,,,"naphthalene, 1-amino-8-hydroxy-3,6-disulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0884,,AH -0885,Nc1cc(I)cc2ccccc12,pKAH1,2.82,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0885,,AH -0886,Nc1cc(I)c2ccccc2c1,pKAH1,3.41,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0886,,AH -0887,COc1cc(N)c2ccccc2c1,pKAH1,3.26,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0887,,AH -0888,COc1ccc2c(N)cccc2c1,pKAH1,3.90,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0888,,AH -0889,COc1ccc2cccc(N)c2c1,pKAH1,4.07,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0889,,AH -0890,COc1cc(N)cc2ccccc12,pKAH1,4.05,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0890,,AH -0891,COc1ccc2cc(N)ccc2c1,pKAH1,4.64,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0891,,AH -0892,COc1ccc2ccc(N)cc2c1,pKAH1,4.19,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0892,,AH -0893,COC(=O)c1cc(N)c2ccccc2c1,pKAH1,3.12,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0893,,AH -0894,COC(=O)c1cc(N)cc2ccccc12,pKAH1,3.38,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0894,,AH -0895,Cc1cc(N)c2ccccc2c1,pKAH1,3.96,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0895,,AH -0896,Nc1c([N+](=O)[O-])ccc2ccccc12,pKAH1,-1.74,25,C=0.0008,O6,Approximate,B143,,,"naphthalene, 1-amino-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0896,,AH -0897,Nc1cc([N+](=O)[O-])cc2ccccc12,pKAH1,2.07,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0897,,AH -0898,Nc1ccc([N+](=O)[O-])c2ccccc12,pKAH1,0.54,20,C~4x10-4,O6,Uncertain,B140,,,"naphthalene, 1-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0898,,AH -0899,Nc1cccc2c([N+](=O)[O-])cccc12,pKAH1,2.73,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0899,,AH -0900,Nc1cccc2cc([N+](=O)[O-])ccc12,pKAH1,2.89,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0900,,AH -0901,Nc1cccc2ccc([N+](=O)[O-])cc12,pKAH1,2.55,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0901,,AH -0902,Nc1cccc2cccc([N+](=O)[O-])c12,pKAH1,2.79,23,C=5x10-4,O5,Uncertain,B140,,,"naphthalene, 1-amino-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0902,,AH -0903,Nc1ccc2ccccc2c1[N+](=O)[O-],pKAH1,-0.85,25,C~0.0008,O6,Approximate,B143,,,"naphthalene, 2-amino-1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0903,,AH -0904,Nc1cc2ccccc2cc1[N+](=O)[O-],pKAH1,1.48,25,C~0.0008,O5,Approximate,B143,,,"naphthalene, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0904,,AH -0905,Nc1cc([N+](=O)[O-])c2ccccc2c1,pKAH1,2.43,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0905,,AH -0906,Nc1ccc2c([N+](=O)[O-])cccc2c1,pKAH1,3.01,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0906,,AH -0907,Nc1ccc2cc([N+](=O)[O-])ccc2c1,pKAH1,2.62,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0907,,AH -0908,Nc1ccc2ccc([N+](=O)[O-])cc2c1,pKAH1,3.10,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0908,,AH -0909,Nc1ccc2cccc([N+](=O)[O-])c2c1,pKAH1,2.73,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0909,,AH -0910,NC1CCCc2ccccc21,pKAH1,9.63,20,C=0.008,E3bg,Approximate,K19,,,"naphthalene, 1-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0910,,AH -0911,NC1CCc2ccccc2C1,pKAH1,9.93,17,C=0.01,E3bg,Approximate,K19,,,"naphthalene, 2-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0911,,AH -0912,Nc1cccc2c1CCCC2,pKAH1,4.47,16,"C=0.01, extrapolation from water, ethanol mixtures",E3bg,Approximate,K19,,,"naphthalene, 5-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0912,,AH -0913,Nc1ccc2c(c1)CCCC2,pKAH1,5.17,17,"C=0.01, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"naphthalene, 6-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0913,,AH -0915,Nc1ccc(N)c2ccccc12,pKAH1,5.87,25,"I=0.3, ""mixed"" constant",Method not stated,Uncertain,H66,,,"naphthalene, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0915,,AH -0915,Nc1ccc(N)c2ccccc12,pKAH2,2.78,25,"I=0.3, ""mixed"" constant",Method not stated,Uncertain,H66,,,"naphthalene, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0915,,AH -0916,Nc1cccc2c(N)cccc12,pKAH2,4.21,25,Includes statistical correction of log 2; calculated from ref. K67,,Uncertain,B143,,"- For pKs of 1.5-, 1.8-, 2.3-, and 2.6-diamino-naphthalenes in 50% methanol, see ref. K67","naphthalene, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0916,,AH -0917,Nc1ccc2ccc(N)cc2c1,pKAH2,4.66,18,Includes statistical correction of log 2; calculated from ref. K67,,Uncertain,B143,,,"naphthalene, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0917,,AH -0918,Nc1cc(N)c2ccccc2c1O,pKAH1,3.14,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0918,,AH -0918,Nc1cc(N)c2ccccc2c1O,pKAH2,4.70,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0918,,AH -0918,Nc1cc(N)c2ccccc2c1O,pKAH3,10.18,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0918,,AH -0919,CN(C)c1cccc2ccccc12,pKAH1,4.83,28,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"naphthalene, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0919,,AH -0920,CN(C)c1ccc2ccccc2c1,pKAH1,4.566,25,"(m) I=0.03 to 0.05 -Method includes activity corrections",O5,Reliable,F14,,,"naphthalene, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0920,,AH -0921,CN(C)C1CCc2ccccc2C1,pKAH1,9.50,20,C=0.005,E3bg,Approximate,B115,,,"naphthalene, 2-dimethylamino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0921,,AH -0922,CCNc1cccc2ccccc12,pKAH1,4.19,29,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"naphthalene, 1-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0922,,AH -0923,CNc1cccc2ccccc12,pKAH1,3.67,27,I=0.01,E3ah,Approximate,H16,,,"naphthalene, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0923,,AH -0930,Nc1ccc(C=Cc2ccc(N)cc2)cc1,pKAH1,5.2,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,,,"stilbene, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0930,,AH -0930,Nc1ccc(C=Cc2ccc(N)cc2)cc1,pKAH2,3.9,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,,,"stilbene, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0930,,AH -0931,Cc1ccccc1C=Cc1ccc(N(C)C)cc1,pKAH1,4.67,20+1,I=0.05,O5,Approximate,B38,,,"stilbene, 4-dimethylamino-2'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0931,,AH -0941,CN1CCCCC(=O)C(O)CCCC1,pKAH1,9.1,,No details,E,Uncertain,L19,,,"azacycloundecane, 1-methyl-6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0941,,AH -0942,C1CCCNCC1,pKAH1,11.07,25,C=0.01,E3dg,Approximate,H4,,,"azepine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0942,,AH -0944,C1CNC1,pKAH1,11.29,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,Azetidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0944,,AH -0944,C1CNC1,pKAH1,11.04,35,C=0.001 to 0.01,E3bg,Approximate,S39,,,Azetidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0944,,AH -0945,CN1CCC1,pKAH1,10.40,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,"azetidine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0945,,AH -0946,C1CN1,pKAH1,8.01,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0946,,AH -0946,C1CN1,pKAH1,8.04,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0946,,AH -0946,C1CN1,pKAH1,7.79,35,"pKa = 2438/T-0.274, 15-30 deg. C, C=0.01, T in K",E3dg,Approximate,J1,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0946,,AH -0946,C1CN1,pKAH1,7.98,22,C=0.002,E3bg,Approximate,B148,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0946,,AH -0946,C1CN1,pKAH1,7.90,25,C=0.01,E3bg,Approximate,B10,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0946,,AH -0946,C1CN1,pKAH1,7.88,,C=0.01,E3bg,Uncertain,S42,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0946,,AH -0947,CCCCN1CC1,pKAH1,7.86,25,C=0.01,E3bg,Approximate,B10,,,"aziridine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0947,,AH -0948,CCC1CN1CC,pKAH1,8.18,24.5+0.5,C=0.002,E3bg,Approximate,B148,,,"aziridine, N,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0948,,AH -0949,CC1(C)CN1,pKAH1,8.64,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,"aziridine, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0949,,AH -0949,CC1(C)CN1,pKAH1,8.61,23,C=0.002,E3bg,Approximate,B148,,,"aziridine, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0949,,AH -0952,CCN1CC1,pKAH1,7.93,24,C=0.002,E3bg,Approximate,B148,,,"aziridine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0952,,AH -0953,CCC1CN1,pKAH1,8.31,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,"aziridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0953,,AH -0953,CCC1CN1,pKAH1,8.29,25,C=0.002,E3bg,Approximate,B148,,,"aziridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0953,,AH -0956,CN1CC1,pKAH1,7.86,25,I=0.001 to 0.01,E3bg,Approximate,S39,,,"aziridine, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0956,,AH -0958,CN1CCCC(=O)CCC1,pKAH1,8.75,,No details,E,Uncertain,L22,,,"azocine, octahydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0958,,AH -0959,CC(C)(C)N1CCCC(=O)C(O)CCC1,pKAH1,7.6,,No details,E,Uncertain,L22,,,"azonine, 1-t-butyl-octahydro-5-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0959,,AH -0960,CCN1CCCC(=O)C(O)CCC1,pKAH1,9.2,,No details,E,Uncertain,L22,,,"azonine, 1-ethyl-octahydro-5-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0960,,AH -0961,CC(C)N1CCCC(=O)C(O)CCC1,pKAH1,8.1,,No details,E,Uncertain,L22,,,"azonine, octahydro-5-hydroxyl-1-isopropyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0961,,AH -0962,CN1CCCC(=O)C(O)CCC1,pKAH1,9.2,,No details,E,Uncertain,L19,,,"azonine, octahydro-5-hydroxyl-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0962,,AH -0964,NCCNCc1ccco1,pKAH1,9.72,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0964,,AH -0964,NCCNCc1ccco1,pKAH2,6.20,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0964,,AH -0964,NCCNCc1ccco1,pKAH1,9.87,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0964,,AH -0964,NCCNCc1ccco1,pKAH2,6.54,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0964,,AH -0965,NCCNCc1ccoc1,pKAH1,9.86,20,"C=0.01, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,H59,,,"furan, 3-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0965,,AH -0965,NCCNCc1ccoc1,pKAH2,6.70,20,"C=0.01, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,H59,,,"furan, 3-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0965,,AH -0966,NCc1ccco1,pKAH1,8.89,30?,"I=1, ""mixed"" constant",E3bg,Uncertain,G35,,,"furan, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0966,,AH -0967,C1CCNCC1,pKAH1,11.963,0,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.786,5,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.613,10,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.443,15,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.28,20,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.123,25,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,10.974,30,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,10.818,35,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,10.670,40,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,10.526,45,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,10.384,50,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,10.98,30,C=0.05,E3bg,Approximate,H8,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,10.19,59.6,C=0.05,E3bg,Approximate,H8,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.11,25,C=0.05,E3bg,Approximate,H57,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.07,24.5,C=0.02,E3dg,Approximate,A6,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.11,25,I=0.03,E3d,Approximate,G7,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.22,25,C=0.001 to 0.01,E3bg,Approximate,S39,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,10.92,35,C=0.001 to 0.01,E3bg,Approximate,S39,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.38,15,"C=0.02, I=0.10 to 0.15","E2b, R4",Approximate,W46,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.06,25,"C=0.02, I=0.10 to 0.15","E2b, R4",Approximate,W46,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,10.76,35,"C=0.02, I=0.10 to 0.15","E2b, R4",Approximate,W46,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.93,0,I not given,E3dg,Uncertain,P10,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0967,C1CCNCC1,pKAH1,11.20,20,No details,E3d,Uncertain,H6,,"- Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0967,,AH -0969,C=CCN1CCCCC1,pKAH1,9.63,27,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1-allyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0969,,AH -0969,C=CCN1CCCCC1,pKAH1,9.65,25,C=0.01,E3dg,Approximate,H4,,,"piperidine, 1-allyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0969,,AH -0970,NCCN1CCCCC1,pKAH1,9.89,30,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0970,,AH -0970,NCCN1CCCCC1,pKAH2,6.38,30,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0970,,AH -0970,NCCN1CCCCC1,pKAH1,9.46,40,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0970,,AH -0970,NCCN1CCCCC1,pKAH2,6.17,40,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin0970,,AH -0974,CCCCN1CCCCC1,pKAH1,10.47,23,I=0.01,E3ah,Approximate,H16,,,"piperidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0974,,AH -0974,CCCCN1CCCCC1,pKAH1,10.43,26,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0974,,AH -0975,CCCCN1CCCCC1C,pKAH1,10.70,26,I=0.002,E3ah,Approximate,H16,,,"piperidine, 1-n-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0975,,AH -0977,N#CCN1CCCCC1,pKAH1,4.55,25,C=0.01,E3bg,Approximate,S75,,,"piperidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0977,,AH -0977,N#CCN1CCCCC1,pKAH1,4.5,,No details given,,Uncertain,M26,,,"piperidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0977,,AH -0982,C[C@@H]1CCCCN1C,pKAH1,10.22,25,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0982,,AH -0987,CCN1CCCCC1,pKAH1,10.45,23,I=0.01,E3ah,Approximate,H16,,,"piperidine, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0987,,AH -0991,CCC1CCCNC1O,pKAH1,9.09,25,I=0.005,E3ah,Approximate,H16,,,"piperidine, 3-ethyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0991,,AH -0992,CCN1CCCCC1C,pKAH1,10.66,25,I=0.01,E3ah,Approximate,H16,,,"piperidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0992,,AH -0992,CCN1CCCCC1C,pKAH1,10.66,25,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0992,,AH -0995,CN1CCCCC1,pKAH1,10.07,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0995,,AH -0995,CN1CCCCC1,pKAH1,9.42,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0995,,AH -0995,CN1CCCCC1,pKAH1,10.08,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0995,,AH -0995,CN1CCCCC1,pKAH1,10.19,25,C=0.001 to 0.01,E3bg,Approximate,H8,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0995,,AH -0996,CC1CCCCN1,pKAH1,10.92,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0996,,AH -0996,CC1CCCCN1,pKAH1,10.09,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0996,,AH -0996,CC1CCCCN1,pKAH1,11.02,23.2,I=0.01,E3ah,Approximate,H16,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0996,,AH -0996,CC1CCCCN1,pKAH1,11.08,25,C=0.05,E3bg,Approximate,H57,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0996,,AH -0996,CC1CCCCN1,pKAH1,10.95,25,C=0.02,E3dg,Approximate,A6,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0996,,AH -0996,CC1CCCCN1,pKAH1,11.15,20.1,No details,,Uncertain,H6,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0996,,AH -0997,C[C@H]1CCCNC1,pKAH1,11.07,25,C=0.05,E3bg,Approximate,H57,,,"piperidine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin0997,,AH -0998,CN1CCC(c2ccccc2)(c2ccccc2)CC1,pKAH1,8.65,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-methyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin0998,,AH -1004,CCC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,pKAH1,9.67,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(1-methylpropyl)-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1004,,AH -1005,CN1C(C)(C)CCCC1(C)C,pKAH1,11.19,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,6,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1005,,AH -1005,CN1C(C)(C)CCCC1(C)C,pKAH1,10.57,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,6,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1005,,AH -1008,C1CCC(C2CCCCN2)NC1,pKAH1,10.16,,"C=0.01, I=0.1 (KCl), ""mixed"" constants",E,Approximate,B40,,,"piperidine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1008,,AH -1008,C1CCC(C2CCCCN2)NC1,pKAH2,~7,,"C=0.01, I=0.1 (KCl), ""mixed"" constants",E,Uncertain,B40,,,"piperidine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1008,,AH -1009,CCCN1CCCCC1,pKAH1,10.41,26.5,C=0.02,E3bg,Approximate,A6,,,"piperidine, 1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1009,,AH -1010,CCCC1CCCCN1,pKB,3.1,not_stated,C=0.01 to 0.05,O2,Uncertain,K47,,,"piperidine, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1010,,B -1011,c1cncc([C@@H]2CCCCN2)c1,pKAH1,~11,29.5+1.5,I<=0.03,O5,Uncertain,L49,,,"piperidine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1011,,AH -1011,c1cncc([C@@H]2CCCCN2)c1,pKAH2,3.21,29.5+1.5,I<=0.03,O5,Approximate,L49,,,"piperidine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1011,,AH -1012,CC1CCN(C)C(C)(C)C1,pKAH1,10.18,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1012,,AH -1013,CC1CCCC(C)(C)N1C,pKAH1,10.70,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1013,,AH -1014,CC1(C)CCCC(C)(C)N1,pKAH1,11.18,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1014,,AH -1014,CC1(C)CCCC(C)(C)N1,pKAH1,10.48,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1014,,AH -1014,CC1(C)CCCC(C)(C)N1,pKAH1,10.45,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1014,,AH -1014,CC1(C)CCCC(C)(C)N1,pKAH1,11.07,25,C=0.01,E3dg,Approximate,H4,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1014,,AH -1016,CC1CCNC(C)(C)C1,pKAH1,11.04,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1016,,AH -1016,CC1CCNC(C)(C)C1,pKAH1,10.26,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1016,,AH -1018,c1ccncc1,pKAH1,5.25,18,C=0.05,E3bg,Approximate,B103,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.21,25,C=0.005,E3bg,Approximate,G9,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.32,20,"I=0.15, concentration constant",E3bg,Approximate,H40,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.34,18,C=0.004 to 0.5,"E3dh, R4",Approximate,K53,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.19,20,C=0.017,E3bg,Approximate,A39,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.17,22+2,"C=0.005, I=0.005",E3dg,Approximate,P57,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.29,20+2,"C=6x10-5 to 4x10-4, I=0.028",O5,Approximate,H61,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.25,25,C=0.005 and 0.1,E3dg,Approximate,L50,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.18,25,C=0.005 and 0.1,E3bg,Approximate,M62,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.25,25,C=0.005 and 0.1,E3bg,Approximate,B16,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.16,25.3,I=0.01,O5,Approximate,H45,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.22,25,"I<0.015, C<10-3",O5,Approximate,A63,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.23,24+1,C=0.04,E3bg,Approximate,J3,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.17,20,C=0.04,E3bg,Approximate,C38,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.17,25+1,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.44,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.28,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.11,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1018,c1ccncc1,pKAH1,5.22,24.3,I=0.02,O5,Approximate,P37,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1018,,AH -1019,CC(=O)Nc1ccccn1,pKAH1,4.09,not_stated,C=0.03,E,Uncertain,J19,,,"pyridine, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1019,,AH -1020,CC(=O)Nc1cccnc1,pKAH1,4.37,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1020,,AH -1020,CC(=O)Nc1cccnc1,pKAH1,4.46,not_stated,C=0.02,E,Uncertain,J19,,,"pyridine, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1020,,AH -1021,CC(=O)Nc1ccncc1,pKAH1,5.87,not_stated,C=0.02,E,Uncertain,J19,,,"pyridine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1021,,AH -1022,CC(=O)c1cccnc1,pKAH1,3.18,25,I=0.01,E3ah,Approximate,H16,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1022,,AH -1023,CC(=O)N=c1ccccn1C,pKAH1,7.12,not_stated,C=0.01,E,Uncertain,J19,,,"pyridine, 2-acetylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1023,,AH -1024,CC(=O)N=c1ccn(C)cc1,pKAH1,11.03,c,C=0.02,E,Uncertain,J19,,,"pyridine, 4-acetylimino-1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1024,,AH -1025,Nc1ccccn1,pKAH1,6.82,20,C=0.017,E3bg,Approximate,A39,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1025,,AH -1025,Nc1ccccn1,pKAH1,6.71,25,C=0.017,"E, g",,J16,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1025,,AH -1025,Nc1ccccn1,pKAH1,6.55,35,C=0.017,"E, g",,J16,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1025,,AH -1025,Nc1ccccn1,pKAH1,6.40,45,C=0.017,"E, g",,J16,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1025,,AH -1025,Nc1ccccn1,pKAH1,7.14,5.4,C=0.02,E3bg,Approximate,E23,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1025,,AH -1025,Nc1ccccn1,pKAH1,6.51,35,C=0.02,E3bg,Approximate,E23,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1025,,AH -1025,Nc1ccccn1,pKAH2,-7.6,,In aq. H2SO4 solutions,O6,Uncertain,B48,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1025,,AH -1026,Nc1cccnc1,pKAH1,5.94,20,C=0.017,E3bg,Approximate,A39,,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1026,Nc1cccnc1,pKAH1,6.03,24+1,C=0.04,E3bg,Approximate,J3,,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1026,Nc1cccnc1,pKAH2,-1.3,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J3,,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1026,Nc1cccnc1,pKAH1,6.03,25,"C=5x10-5, in aq. H2SO4 solutions","E, g",,J16,,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1026,Nc1cccnc1,pKAH1,5.91,35,"C=5x10-5, in aq. H2SO4 solutions","E, g",,J16,,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1026,Nc1cccnc1,pKAH1,5.78,45,"C=5x10-5, in aq. H2SO4 solutions","E, g",,J16,,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1026,Nc1cccnc1,pKAH1,6.37,5.4,C=0.02,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1026,Nc1cccnc1,pKAH1,5.91,35,C=0.02,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1026,Nc1cccnc1,pKAH1,6.00,20,C=0.05,E3bg,Approximate,A22,,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1026,Nc1cccnc1,pKAH2,-1.5,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A22,,- Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1026,,AH -1027,Nc1ccncc1,pKAH1,9.8731,0,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.7043,5,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.5486,10,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.3979,15,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.2524,20,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.1141,25,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,8.9783,30,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,8.8455,35,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,8.7170,40,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,8.5941,45,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,8.4768,50,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH2,-6.55,,"(m), I=0.006 to 0.1",O6,Uncertain,H50,,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.13,20,"(m), I=0.006 to 0.1",E3bg,Approximate,A39,,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.71,5.4,"(m), I=0.006 to 0.1",E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.29,20,"(m), I=0.006 to 0.1",E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,8.89,35,"(m), I=0.006 to 0.1",E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.18,25,"(m), I=0.006 to 0.1","E, g",,J16,,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,8.93,35,"(m), I=0.006 to 0.1","E, g",,J16,,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,8.67,45,"(m), I=0.006 to 0.1","E, g",,J16,,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,9.70,5.4,"(m), I=0.006 to 0.1",E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1027,Nc1ccncc1,pKAH1,8.89,35,"(m), I=0.006 to 0.1",E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,"- Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1027,,AH -1028,Nc1ccncc1Br,pKAH1,7.34,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1028,,AH -1028,Nc1ccncc1Br,pKAH1,7.05,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1028,,AH -1028,Nc1ccncc1Br,pKAH1,6.76,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1028,,AH -1029,Nc1ncccc1C(=O)O,pKB,11.60,,,,,C5,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1029,,B -1029,Nc1ncccc1C(=O)O,pK1,6.58,,,,,C5,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1029,,B -1030,Nc1cccnc1C(=O)O,pKB,12.67,,,,,C5,,,"pyridine, 3-amino-2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1030,,B -1030,Nc1cccnc1C(=O)O,pK1,7.18,,,,,C5,,,"pyridine, 3-amino-2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1030,,B -1031,Nc1ccc(Cl)cn1,pKAH1,4.83,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1031,,AH -1033,Cc1cncc(C)c1N,pKAH1,9.95,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1033,,AH -1033,Cc1cncc(C)c1N,pKAH1,9.53,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1033,,AH -1033,Cc1cncc(C)c1N,pKAH1,9.16,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1033,,AH -1034,NCCc1ccccn1,pKAH1,10.03,10,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1034,NCCc1ccccn1,pKAH2,3.94,10,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1034,NCCc1ccccn1,pKAH1,9.75,20,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1034,NCCc1ccccn1,pKAH2,3.78,20,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1034,NCCc1ccccn1,pKAH1,9.52,30,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1034,NCCc1ccccn1,pKAH2,3.84,30,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1034,NCCc1ccccn1,pKAH1,9.17,40,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1034,NCCc1ccccn1,pKAH2,3.61,40,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1034,NCCc1ccccn1,pKAH1,9.52,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1034,NCCc1ccccn1,pKAH2,3.80,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1034,,AH -1035,CCc1cnccc1N,pKAH1,9.94,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1035,,AH -1035,CCc1cnccc1N,pKAH1,9.49,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1035,,AH -1035,CCc1cnccc1N,pKAH1,9.12,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1035,,AH -1036,CC(C)c1cnccc1N,pKAH1,9.98,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1036,,AH -1036,CC(C)c1cnccc1N,pKAH1,9.59,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1036,,AH -1036,CC(C)c1cnccc1N,pKAH1,9.13,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1036,,AH -1037,NCc1ccccn1,pKAH1,9.09,10,No details of temp. or concn,E3bg,,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1037,,AH -1037,NCc1ccccn1,pKAH1,8.78,20,No details of temp. or concn,E3bg,,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1037,,AH -1037,NCc1ccccn1,pKAH1,8.51,30,No details of temp. or concn,E3bg,Approximate,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1037,,AH -1037,NCc1ccccn1,pKAH2,3.1,30 (assumed),No details of temp. or concn,E3bg,Uncertain,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1037,,AH -1037,NCc1ccccn1,pKAH1,8.34,40,No details of temp. or concn,E3bg,Approximate,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1037,,AH -1037,NCc1ccccn1,pKAH2,2.8,40 (assumed),No details of temp. or concn,E3bg,Uncertain,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1037,,AH -1037,NCc1ccccn1,pKAH1,8.62,25,"C=0.003, I=0.015, ""mixed"" constant",E3bg,Approximate,H55,Thermodynamic quantities are derived from the results,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1037,,AH -1037,NCc1ccccn1,pKAH2,1.85,20,c and I not stated,O5,Uncertain,H55,Thermodynamic quantities are derived from the results,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1037,,AH -1037,NCc1ccccn1,pKB,6.00,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1037,,B -1038,Cc1cccnc1N,pKAH1,7.24,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1038,,AH -1039,Cc1ccnc(N)c1,pKAH1,7.48,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1039,,AH -1040,Cc1ccc(N)nc1,pKAH1,7.22,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1040,,AH -1041,Cc1cccc(N)n1,pKAH1,7.41,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1041,,AH -1042,NCc1cccnc1,pKB,5.96,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyridine, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1042,,B -1043,Cc1cnccc1N,pKAH1,9.88,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1043,,AH -1043,Cc1cnccc1N,pKAH1,9.45,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1043,,AH -1043,Cc1cnccc1N,pKAH1,9.00,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1043,,AH -1044,Cc1ccc(CN)cn1,pKAH1,9.18,10,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1044,,AH -1044,Cc1ccc(CN)cn1,pKAH2,2.9,10,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1044,,AH -1044,Cc1ccc(CN)cn1,pKAH1,8.83,20,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1044,,AH -1044,Cc1ccc(CN)cn1,pKAH2,2.9,20,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1044,,AH -1044,Cc1ccc(CN)cn1,pKAH1,8.7,30,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1044,,AH -1044,Cc1ccc(CN)cn1,pKAH2,2.9,30,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1044,,AH -1044,Cc1ccc(CN)cn1,pKAH1,8.48,40,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1044,,AH -1044,Cc1ccc(CN)cn1,pKAH2,2.9,40,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1044,,AH -1045,Nc1ccc(-c2ccccn2)cc1,pKAH1,5.70,not_stated,"C=5x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1045,,AH -1045,Nc1ccc(-c2ccccn2)cc1,pKAH2,2.47,not_stated,"C=5x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1045,,AH -1046,Nc1ccc(-c2ccncc2)cc1,pKAH1,6.26,not_stated,"C=3x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1046,,AH -1046,Nc1ccc(-c2ccncc2)cc1,pKAH2,2.75,not_stated,"C=3x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1046,,AH -1049,Cc1nc(C)c(C)c(N)c1C,pKAH1,10.99,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1049,,AH -1049,Cc1nc(C)c(C)c(N)c1C,pKAH1,10.57,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1049,,AH -1049,Cc1nc(C)c(C)c(N)c1C,pKAH1,10.21,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1049,,AH -1050,O=C(Nc1ccccn1)c1ccccc1,pKAH1,3.33,not_stated,C=0.03,E,Uncertain,J19,,,"pyridine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1050,,AH -1051,O=C(Nc1cccnc1)c1ccccc1,pKAH1,3.80,not_stated,C=2x10-4,O,Uncertain,J19,,,"pyridine, 3-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1051,,AH -1052,O=C(Nc1ccncc1)c1ccccc1,pKAH1,5.32,not_stated,C=0.009,E,Uncertain,J19,,,"pyridine, 4-benzamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1052,,AH -1053,Cn1ccc(=NC(=O)c2ccccc2)cc1,pKAH1,9.89,not_stated,C=0.01,E,Uncertain,J19,,,"pyridine, 4-benzoylimino-1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1053,,AH -1054,c1ccc(Cc2ccccn2)cc1,pKAH1,5.13,25,C=0.002 AND 0.006,E3dg,Approximate,L50,,,"pyridine, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1054,,AH -1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,pKAH1,8.95,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1055,,AH -1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,pKAH1,8.70,0,"I=0.06, ""mixed"" constants",E3bg,Uncertain,A64,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1055,,AH -1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,pKAH1,8.15,25,"I=0.06, ""mixed"" constants",E3bg,Uncertain,A64,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1055,,AH -1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,pKAH1,8.96,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1055,,AH -1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,pKAH2,3.92,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1055,,AH -1056,O=c1ccccn1OCc1ccccc1,pKAH1,-1.7,not_stated,C=6x10-5,O,Uncertain,G5,,,"pyridine, 1-benzyloxy-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1056,,AH -1057,O=c1ccn(OCc2ccccc2)cc1,pKAH1,2.58,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-benzyloxy-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1057,,AH -1058,Cc1ncc(CO)c(C)c1OCc1ccccc1,pKAH1,5.52,16.5+0.5,"C=10-4, as hydrochloride, I not stated",O5,Uncertain,L67,,,"pyridine, 3-benzyloxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1058,,AH -1059,c1ccc(CSc2ccccn2)cc1,pKAH1,3.23,not_stated,"C=7x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,J18,,,"pyridine, 2-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1059,,AH -1060,c1ccc(CSc2ccncc2)cc1,pKAH1,5.41,not_stated,"C=7x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,J18,,,"pyridine, 4-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1060,,AH -1061,Brc1ccccn1,pKAH1,0.9,25,"In aq. HCl solutions, fBH+ assumed equal to fH+",O6,Uncertain,B127,,,"pyridine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1061,,AH -1061,Brc1ccccn1,pKAH1,0.71,25,C=0.1,E3dg,Uncertain,L50,,,"pyridine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1061,,AH -1062,Brc1cccnc1,pKAH1,2.99,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1062,,AH -1062,Brc1cccnc1,pKAH1,2.91,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1062,,AH -1062,Brc1cccnc1,pKAH1,2.85,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1062,,AH -1062,Brc1cccnc1,pKAH1,2.84,25,In aq. HCl solutions,O6,Approximate,B127,,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1062,,AH -1063,Brc1ccncc1,pKAH1,3.78,20,"As hydrochloride, in formate and acetate buffers",O5,Approximate,S66,,,"pyridine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1063,,AH -1064,CN(C)c1ccncc1Br,pKAH1,6.77,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1064,,AH -1064,CN(C)c1ccncc1Br,pKAH1,6.53,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1064,,AH -1064,CN(C)c1ccncc1Br,pKAH1,6.29,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1064,,AH -1065,CNc1ccncc1Br,pKAH1,7.82,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1065,,AH -1065,CNc1ccncc1Br,pKAH1,7.49,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1065,,AH -1065,CNc1ccncc1Br,pKAH1,7.14,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1065,,AH -1068,CN(C)CCN(c1ccccn1)c1ccc(Br)s1,pKAH1,8.63,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[(5-bromo-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1068,,AH -1069,CC(C)(C)c1ccccn1,pKAH1,5.76,25+1,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,,"pyridine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1069,,AH -1070,CC(C)(C)c1cccnc1,pKAH1,5.82,25+1,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,,"pyridine, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1070,,AH -1071,CC(C)(C)c1ccncc1,pKAH1,5.99,25+1,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,,"pyridine, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1071,,AH -1072,NC(=O)c1ccccn1,pKAH1,2.10,20+2,"C=10-4 to 5x10-4, “mixed” constants, I not stated",O5,Uncertain,J6,,,"pyridine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1072,,AH -1072,NC(=O)c1ccccn1,pKAH2,< -1.0,20+2,"C=10-4 to 5x10-4, “mixed” constants, I not stated",O5,Uncertain,J6,,,"pyridine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1072,,AH -1073,NC(=O)c1cccnc1,pKAH1,3.35,20+2,"C=3x10-4, I=0.01(NaCl), acetate buffers",O5,Approximate,J7,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1073,,AH -1073,NC(=O)c1cccnc1,pKAH2,0.50,20+2,"C=3x10-4, in aq. HCl solutions",O6,Uncertain,J7,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1073,,AH -1073,NC(=O)c1cccnc1,pKAH1,3.328,20,I<0.01 to 0.1 (KCl),"O5, R4",Reliable,W31,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1073,,AH -1073,NC(=O)c1cccnc1,pKAH1,3.20,20,C=0.01,E3bg,Approximate,W31,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1073,,AH -1074,NC(=O)c1ccncc1,pKAH1,3.61,20+2,"I=0.01(K1), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1074,,AH -1074,NC(=O)c1ccncc1,pKAH2,< -1.0,20+2,C=10-4 to 5x10-4,O5,Uncertain,J6,,,"pyridine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1074,,AH -1075,O=C(O)c1ccccn1,pKAH1,1.5,18,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH2,5.49,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH1,0.99,25,In aq. H2SO4 solutions,O6,Approximate,E32,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH2,5.39,25,"I=0.03, acetate buffers",O5,Approximate,E32,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH1,1.01,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH2,5.32,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH1,0.79,25,I=0.02 to 0.6,"E1cg, R4",Approximate,L64,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH1,1.60,20+2,C=10-4 to 5x10-4,O5,Uncertain,J6,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH2,5.40,20+2,"I=0.01(K2), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH1,1.06,25,"I=0.01(K2), C=10-4 to 5x10-4",E,Approximate,L63,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1075,O=C(O)c1ccccn1,pKAH2,5.37,25,"I=0.01(K2), C=10-4 to 5x10-4",E,Approximate,L63,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1075,,AH -1076,O=C(O)c1cccnc1,pKAH1,2.03,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1076,O=C(O)c1cccnc1,pKAH2,4.83,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1076,O=C(O)c1cccnc1,pKAH1,2.00,25,"I=0.03, acetate buffers",O5,Approximate,E32,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1076,O=C(O)c1cccnc1,pKAH2,4.82,25,"I=0.03, acetate buffers",O5,Approximate,E32,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1076,O=C(O)c1cccnc1,pKAH1,2.07,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1076,O=C(O)c1cccnc1,pKAH2,4.81,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1076,O=C(O)c1cccnc1,pKAH1,3.55,22+2,"C~4x10-4, I=0.01 photographic",O5,Uncertain,H62,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1076,O=C(O)c1cccnc1,pKAH2,4.95,22+2,"C~4x10-4, I=0.01 photographic",O5,Uncertain,H62,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1076,O=C(O)c1cccnc1,pKAH1,2.07,25,"C~4x10-4, I=0.01 photographic",E,,L63,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1076,O=C(O)c1cccnc1,pKAH2,4.73,25,"C~4x10-4, I=0.01 photographic",E,,L63,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1076,,AH -1077,O=C(O)c1ccncc1,pKAH1,1.74,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1077,O=C(O)c1ccncc1,pKAH2,4.96,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1077,O=C(O)c1ccncc1,pKAH1,1.77,25,"I=0.015, HCl + acetate buffers",O5,Approximate,E32,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1077,O=C(O)c1ccncc1,pKAH2,4.84,25,"I=0.015, HCl + acetate buffers",O5,Approximate,E32,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1077,O=C(O)c1ccncc1,pKAH1,1.84,22,C between 0.03 and 0.05,E3bg,Approximate,G48,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1077,O=C(O)c1ccncc1,pKAH2,4.86,22,C between 0.03 and 0.05,E3bg,Approximate,G48,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1077,O=C(O)c1ccncc1,pKAH1,1.70,20+2,"I=0.01 (K2), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1077,O=C(O)c1ccncc1,pKAH2,4.95,20+2,"I=0.01 (K2), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1077,O=C(O)c1ccncc1,pKAH1,1.70,25,"I=0.01 (K2), C=10-4 to 5x10-4",E,,L63,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1077,O=C(O)c1ccncc1,pKAH2,4.89,25,"I=0.01 (K2), C=10-4 to 5x10-4",E,,L63,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1077,,AH -1078,Cn1cc(C(=O)O)ccc1=O,pKAH1,-1.7,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A22,,,"pyridine, 3-carboxy-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1078,,AH -1078,Cn1cc(C(=O)O)ccc1=O,pKAH2,3.86,20 (assumed),C=0.005,E3bg,Approximate,A22,,,"pyridine, 3-carboxy-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1078,,AH -1079,Cc1cccc(C(=O)O)n1,pKAH1,0.9,18+2,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1079,,AH -1079,Cc1cccc(C(=O)O)n1,pKAH2,5.83,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1079,,AH -1080,Clc1ccccn1,pKAH1,0.49,25,C=0.1,E3dg,Uncertain,L50,,,"pyridine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1080,,AH -1080,Clc1ccccn1,pKAH1,0.72,25,"In aq. solutions, fBH+ assumed equal to fH+",O6,Uncertain,B127,,,"pyridine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1080,,AH -1081,Clc1cccnc1,pKAH1,2.84,25,In aq. solutions,O6,Approximate,B127,,,"pyridine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1081,,AH -1082,Clc1ccncc1,pKAH1,3.84,20,"As hydrochloride, in formate and acetate buffers",O5,Approximate,S66,,,"pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1082,,AH -1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,pKAH1,9.48,0,"I=0.06, “mixed” constant",E3bg,Approximate,A64,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1083,,AH -1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,pKAH1,9.13,25,"I=0.06, “mixed” constant",E3bg,Approximate,A64,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1083,,AH -1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,pKAH1,9.16,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1083,,AH -1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,pKAH1,9.16,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1083,,AH -1084,O=[N+]([O-])c1cccnc1Cl,pKAH1,-2.6,20,"C=8x10-5, in aq. H2SO4 solutions",O6,Uncertain,W30,,,"pyridine, 2-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1084,,AH -1085,Clc1ccc(C#Cc2ccncc2)cc1,pKAH1,4.54,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-chlorophenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1085,,AH -1087,Clc1ccc(/C=C/c2ccncc2)cc1,pKAH1,5.66,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-4-p-chlorostyryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1087,,AH -1088,CN(C)CCN(c1ccccn1)c1ccc(Cl)s1,pKAH1,8.7,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[(5-chloro-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1088,,AH -1088,CN(C)CCN(c1ccccn1)c1ccc(Cl)s1,pKAH1,8.42,25,"C between 0.002 and 0.01, as citrate",E3bg,Uncertain,L54,,,"pyridine, 2-[(5-chloro-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1088,,AH -1089,N#Cc1ccccn1,pKAH1,-0.26,not_stated,C=10-4,O,Uncertain,M30,,,"pyridine, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1089,,AH -1090,N#Cc1cccnc1,pKAH1,1.39,24+1,C=0.04,E3bg,Uncertain,J3,,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1090,,AH -1090,N#Cc1cccnc1,pKAH1,1.36,not_stated,C=0.01 to 0.1,E3bg,Uncertain,J3,,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1090,,AH -1091,N#Cc1ccncc1,pKAH1,1.90,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyridine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1091,,AH -1092,Nc1ccc(N)nc1,pKAH1,6.48,20,C=0.05,E3bg,Approximate,A22,,,"pyridine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1092,,AH -1092,Nc1ccc(N)nc1,pKAH2,2.13,20,C=0.05,E3bg,Uncertain,A22,,,"pyridine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1092,,AH -1093,Nc1ccncc1N,pKAH1,9.01,20,C=0.05,E3bg,Approximate,A48,,,"pyridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1093,,AH -1094,N#Cc1cccc(C#N)n1,pKAH1,< -2.0,not_stated,C=10-4,O,Uncertain,M30,,,"pyridine, 2,6-dicyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1094,,AH -1097,COn1ccccc1=N,pKAH1,12.4,not_stated,"Neutral solution decomposes on standing, back titration of perchlorate",E,Uncertain,G5,,,"pyridine, 1,2-dihydro-2-imino-1-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1097,,AH -1098,COn1ccc(=N)cc1,pKAH1,>11,not_stated,"C=0.008, back titration of perchlorate",E,Uncertain,G5,,,"pyridine, 1,4-dihydro-4-imino-1-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1098,,AH -1099,Cn1ccccc1=N,pKAH1,12.20,21,"C=0.01, as hydriodide, ""mixed"" constant",E3bg,Uncertain,A67,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1099,,AH -1100,Cn1ccc(=N)cc1,pKAH1,12.5,21,"C=0.01, as hydriodide, ""mixed"" constant",E3bg,Uncertain,A67,,,"pyridine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1100,,AH -1101,Cn1ccccc1=NS(C)(=O)=O,pKAH1,-0.33,,"C=3x10-5, temp and ionic strength not stated",O,Uncertain,J21,,,"pyridine, 1,2-dihydro-2-methanesulphonylimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1101,,AH -1102,Cn1ccc(=NS(C)(=O)=O)cc1,pKAH1,3.42,not_stated,C=0.009,E,Uncertain,J21,,,"pyridine, 1,4-dihydro-4-methanesulphonylimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1102,,AH -1103,COn1ccccc1=O,pKAH1,-1.3,not_stated,C=10-4,O,Uncertain,G5,,,"pyridine, 1,2-dihydro-1-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1103,,AH -1104,CON1C=CCCC1=O,pKAH1,2.57,not_stated,C=0.09,E,Uncertain,G5,,,"pyridine, 1,4-dihydro-1-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1104,,AH -1105,CN1C=CCCC1=O,pKAH1,0.32,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyridine, 1,4-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1105,,AH -1106,Cn1ccc(=O)cc1,pKAH1,3.29,20,C=0.02,E3bg,Approximate,A50,,,"pyridine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1106,,AH -1109,Oc1ccnc(O)c1,pKAH1,1.37,20,C=0.05,E3bg,Uncertain,A50,,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1109,,AH -1109,Oc1ccnc(O)c1,pKAH2,6.545,20,C=0.02,E3bg,Approximate,A50,,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1109,,AH -1109,Oc1ccnc(O)c1,pKAH3,13,20,C=0.02,E3bg,Uncertain,A50,,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1109,,AH -1110,Cc1cccnc1C,pKAH1,6.57,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1110,,AH -1110,Cc1cccnc1C,pKAH1,6.60,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1110,,AH -1111,Cc1ccnc(C)c1,pKAH1,6.99,25,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1111,,AH -1111,Cc1ccnc(C)c1,pKAH1,6.86,35,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1111,,AH -1111,Cc1ccnc(C)c1,pKAH1,6.77,25,C=0.005,E3bg,Approximate,G9,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1111,,AH -1111,Cc1ccnc(C)c1,pKAH1,6.63,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1111,,AH -1111,Cc1ccnc(C)c1,pKAH1,6.72,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1111,,AH -1112,Cc1ccc(C)nc1,pKAH1,6.40,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1112,,AH -1112,Cc1ccc(C)nc1,pKAH1,6.47,,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1112,,AH -1113,Cc1cccc(C)n1,pKAH1,6.60,25,C=0.005,E3bg,Approximate,G9,,- Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1113,,AH -1113,Cc1cccc(C)n1,pKAH1,6.69,22+2,"C=0.005, I=0.005",E3dg,Approximate,P57,,- Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1113,,AH -1113,Cc1cccc(C)n1,pKAH1,6.42,26.7,I=0.01,O5,Approximate,H45,,- Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1113,,AH -1113,Cc1cccc(C)n1,pKAH1,6.72,25,"C<10-3, I<0.015",O5,Approximate,A63,,- Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1113,,AH -1113,Cc1cccc(C)n1,pKAH1,6.77,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,- Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1113,,AH -1113,Cc1cccc(C)n1,pKAH1,6.75,25+1,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,- Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1113,,AH -1113,Cc1cccc(C)n1,pKAH1,6.64,25,Insufficient details,E3b,Uncertain,P9,,- Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1113,,AH -1114,Cc1ccncc1C,pKAH1,6.46,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1114,,AH -1114,Cc1ccncc1C,pKAH1,6.52,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1114,,AH -1115,Cc1cncc(C)c1,pKAH1,6.15,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1115,,AH -1115,Cc1cncc(C)c1,pKAH1,6.14,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1115,,AH -1115,Cc1cncc(C)c1,pKAH1,6.42,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1115,,AH -1115,Cc1cncc(C)c1,pKAH1,6.25,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1115,,AH -1115,Cc1cncc(C)c1,pKAH1,6.02,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1115,,AH -1116,CN(C)c1ccncc1,pKAH1,10.14,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1116,,AH -1116,CN(C)c1ccncc1,pKAH1,9.7,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1116,,AH -1116,CN(C)c1ccncc1,pKAH1,9.33,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1116,,AH -1117,CN(C)CCc1ccccn1,pKAH1,8.75,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1117,,AH -1117,CN(C)CCc1ccccn1,pKAH2,3.46,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1117,,AH -1118,CN(C)CCc1cccnc1,pKAH1,8.86,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1118,,AH -1118,CN(C)CCc1cccnc1,pKAH2,4.30,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1118,,AH -1119,CCc1cnccc1N(C)C,pKAH1,9.02,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1119,,AH -1119,CCc1cnccc1N(C)C,pKAH1,8.67,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1119,,AH -1119,CCc1cnccc1N(C)C,pKAH1,8.33,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1119,,AH -1120,CN(C)CCc1ccncc1,pKAH1,8.70,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1120,,AH -1120,CN(C)CCc1ccncc1,pKAH2,4.66,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1120,,AH -1121,CN(C)CCC(c1ccccc1)c1ccccn1,pKAH1,9.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1121,,AH -1121,CN(C)CCC(c1ccccc1)c1ccccn1,pKAH1,9.40,0,"I=0.06, ""mixed"" constant",,Uncertain,A64,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1121,,AH -1121,CN(C)CCC(c1ccccc1)c1ccccn1,pKAH1,8.83,25,"I=0.06, ""mixed"" constant",,Uncertain,A64,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1121,,AH -1121,CN(C)CCC(c1ccccc1)c1ccccn1,pKAH1,9.29,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1121,,AH -1122,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,pKAH1,8.85,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1122,,AH -1122,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,pKAH1,8.92,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1122,,AH -1122,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,pKAH2,4.02,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1122,,AH -1123,CN(C)CCN(c1ccccn1)c1cccs1,pKAH1,8.85,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1123,,AH -1123,CN(C)CCN(c1ccccn1)c1cccs1,pKAH1,8.91,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1123,,AH -1123,CN(C)CCN(c1ccccn1)c1cccs1,pKAH2,3.66,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1123,,AH -1124,CN(C)CCN(c1ccsc1)c1ccccn1,pKAH1,8.93,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-3-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1124,,AH -1124,CN(C)CCN(c1ccsc1)c1ccccn1,pKAH2,3.94,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-3-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1124,,AH -1125,CC(C)c1cnccc1N(C)C,pKAH1,8.62,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1125,,AH -1125,CC(C)c1cnccc1N(C)C,pKAH1,8.26,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1125,,AH -1125,CC(C)c1cnccc1N(C)C,pKAH1,7.96,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1125,,AH -1126,CN(C)Cc1ccccn1,pKAH1,8.12,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1126,,AH -1126,CN(C)Cc1ccccn1,pKAH2,2.58,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1126,,AH -1127,CN(C)Cc1cccnc1,pKAH1,8.00,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1127,,AH -1127,CN(C)Cc1cccnc1,pKAH2,3.17,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1127,,AH -1128,CN(C)Cc1ccncc1,pKAH1,7.66,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1128,,AH -1128,CN(C)Cc1ccncc1,pKAH2,3.39,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1128,,AH -1129,Cc1cnccc1N(C)C,pKAH1,9.03,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1129,,AH -1129,Cc1cnccc1N(C)C,pKAH1,8.69,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1129,,AH -1129,Cc1cnccc1N(C)C,pKAH1,8.35,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1129,,AH -1132,Cc1cncc(C)c1N(C)C,pKAH1,8.55,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1132,,AH -1132,Cc1cncc(C)c1N(C)C,pKAH1,8.12,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1132,,AH -1132,Cc1cncc(C)c1N(C)C,pKAH1,7.81,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1132,,AH -1133,CNc1c(C)cncc1C,pKAH1,9.89,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1133,,AH -1133,CNc1c(C)cncc1C,pKAH1,9.96,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1133,,AH -1133,CNc1c(C)cncc1C,pKAH1,8.98,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1133,,AH -1134,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,pKAH1,4.33,0,I=0.1 and corrected to I=0 by assuming log f = -0.509z^2 I^[1/2] / (1 + I^[1/2]),O5,Uncertain,M22,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1134,,AH -1134,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,pKAH2,2.64,0,I=0.1 and corrected to I=0 by assuming log f = -0.509z^2 I^[1/2] / (1 + I^[1/2]),O5,Uncertain,M22,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1134,,AH -1134,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,,,,pk1 + pk2 = 7.1,E3b,Uncertain,B93,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1134,, -1135,CCOc1ccncc1,pKAH1,6.67,20,,E3bg,Approximate,C38,,,"pyridine, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1135,,AH -1136,CCOC(=O)c1cccnc1,pKAH1,3.35,20,,E3bg,Approximate,C38,,,"pyridine, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1136,,AH -1137,CCOC(=O)c1ccncc1,pKAH1,3.45,20,,E3bg,Approximate,C38,,,"pyridine, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1137,,AH -1138,CCc1ccccn1,pKAH1,5.89,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1138,,AH -1138,CCc1ccccn1,pKAH1,5.99,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1138,,AH -1138,CCc1ccccn1,pKAH1,5.97,25+1,"C=10-4, acetate buffers",O5,Approximate,B130,,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1138,,AH -1139,CCc1cccnc1,pKAH1,5.56,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1139,,AH -1139,CCc1cccnc1,pKAH1,5.70,20,"C=10-4, 0.05M acetate buffers",E3bg,Approximate,C38,,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1139,,AH -1139,CCc1cccnc1,pKAH1,5.70,25+1,I between 0.0008 and 0.0057,O5,Approximate,B130,,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1139,,AH -1139,CCc1cccnc1,pKAH1,6.00,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1139,,AH -1139,CCc1cccnc1,pKAH1,5.81,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1139,,AH -1139,CCc1cccnc1,pKAH1,5.60,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1139,,AH -1140,CCc1ccncc1,pKAH1,5.87,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1140,,AH -1140,CCc1ccncc1,pKAH1,6.02,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1140,,AH -1140,CCc1ccncc1,pKAH1,6.02,25+1,"C=10-4, acetate buffers",O5,Approximate,B130,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1140,,AH -1141,CCc1cccnc1O,pKAH1,5.00,25,I=0.01,E3ah,Approximate,H16,,,"pyridine, 3-ethyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1141,,AH -1142,CCc1cncc(C)c1,pKAH1,6.3,,,,,G42,,,"pyridine, 3-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1142,,AH -1143,CCc1ccc(C)nc1,pKAH1,6.51,20,,E3bg,Approximate,C38,,,"pyridine, 3-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1143,,AH -1144,CCc1cnccc1NC,pKAH1,10.35,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1144,,AH -1144,CCc1cnccc1NC,pKAH1,9.89,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1144,,AH -1144,CCc1cnccc1NC,pKAH1,9.48,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1144,,AH -1145,CCN1CCCC=C1C,pKAH1,11.53,25,C=0.02,E3dg,Approximate,A6,,,"pyridine, 1-ethyl-1,4,5,6-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1145,,AH -1146,Fc1ccccn1,pKAH1,-0.44,25,In aq. solutions,O6,Uncertain,B127,,,"pyridine, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1146,,AH -1147,Fc1cccnc1,pKAH1,2.97,25,In aq. solutions,O6,Approximate,B127,,,"pyridine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1147,,AH -1147,Fc1cccnc1,pKAH1,3.0,20,In aq. solutions,E3bg,Uncertain,C38,,,"pyridine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1147,,AH -1148,O=Cc1ccccn1,pKAH1,3.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH2,12.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N2,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH1,3.76,25,"C=10-4, I=0.2(KNO3), ""mixed"" constants",,,C1,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH1,4.13,5,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH1,4.00,15,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH1,3.84,25,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH1,3.76,30,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH1,3.57,40,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH1,3.42,50,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH1,3.25,60,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1148,O=Cc1ccccn1,pKAH1,3.761,25,Also temperatures from 5-40 deg. C,O5,,C1,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1148,,AH -1149,O=Cc1cccnc1,pKAH1,3.80,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1149,,AH -1149,O=Cc1cccnc1,pKAH2,13.10,20 (assumed),"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N2,,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1149,,AH -1149,O=Cc1cccnc1,pKAH1,3.698,25,Results given for temperatures from 5-40 deg. C,O5,,C1,,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1149,,AH -1150,O=Cc1ccncc1,pKAH1,4.77,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1150,,AH -1150,O=Cc1ccncc1,pKAH2,12.20,20 (assumed),"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N2,,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1150,,AH -1150,O=Cc1ccncc1,pKAH1,4.530,25,Also temperatures from 5-40 deg. C,O5,,C1,,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1150,,AH -1151,O=Cc1ncccc1O,pKAH1,3.40,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 2-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1151,,AH -1151,O=Cc1ncccc1O,pKAH2,6.95,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 2-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1151,,AH -1152,O=Cc1ccncc1O,pKAH1,4.05,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 4-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1152,,AH -1152,O=Cc1ccncc1O,pKAH2,6.77,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 4-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1152,,AH -1153,COc1cccnc1C=O,pKAH1,3.89,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 2-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1153,,AH -1153,COc1cccnc1C=O,pKAH2,12.95,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N3,,,"pyridine, 2-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1153,,AH -1154,COc1cnccc1C=O,pKAH1,4.45,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 4-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1154,,AH -1154,COc1cnccc1C=O,pKAH2,11.7,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N3,,,"pyridine, 4-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1154,,AH -1155,CCCCCCc1ccccn1,pKAH1,5.95,25,C=0.001,E3dg,Approximate,L50,,,"pyridine, 2-hexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1155,,AH -1156,NNC(=O)c1ccccn1,pKAH1,<1,20,,E3b,Uncertain,A21,,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1156,,AH -1156,NNC(=O)c1ccccn1,pKAH2,2.86,20,,E3b,Uncertain,A21,,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1156,,AH -1156,NNC(=O)c1ccccn1,pKAH3,12.27,20,,E3b,Uncertain,A21,,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1156,,AH -1157,NNC(=O)c1cccnc1,pKAH1,1.86,20,,E3b,Uncertain,A21,,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1157,,AH -1157,NNC(=O)c1cccnc1,pKAH2,3.29,20,,E3b,Uncertain,A21,,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1157,,AH -1157,NNC(=O)c1cccnc1,pKAH3,11.47,20,,E3b,Uncertain,A21,,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1157,,AH -1158,NNC(=O)c1ccncc1,pKAH1,1.82,20,C=0.002,E3bg,Uncertain,A16,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1158,,AH -1158,NNC(=O)c1ccncc1,pKAH2,3.52,20,C=0.002,E3bg,Approximate,A16,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1158,,AH -1158,NNC(=O)c1ccncc1,pKAH3,10.79,20,C=0.002,E3bg,Approximate,A16,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1158,,AH -1158,NNC(=O)c1ccncc1,pKAH(unknown),3.61,21,Conductometric titration of 0.01M solution,C1,Approximate,F5,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1158,,AH -1159,Oc1ccccn1,pKAH1,0.75,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1159,,AH -1159,Oc1ccccn1,pKAH2,11.65,20,C=0.01,E3bg,Approximate,A40,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1159,,AH -1159,Oc1ccccn1,pKAH1,1.25,25,C=0.01,E3dg,Uncertain,S87,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1159,,AH -1159,Oc1ccccn1,pKAH2,11.99,25,C=0.01,E3dg,Approximate,S87,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1159,,AH -1160,Oc1cccnc1,pKAH1,4.79,20,C=0.05,E3bg,Approximate,A50,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1160,,AH -1160,Oc1cccnc1,pKAH2,8.75,20,C=0.01,E3bg,Approximate,A40,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1160,,AH -1160,Oc1cccnc1,pKAH1,4.80,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1160,,AH -1160,Oc1cccnc1,pKAH2,8.74,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1160,,AH -1160,Oc1cccnc1,pKAH1,5.10,25,"I=0.1, ""mixed"" constants",O5,Uncertain,M40,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1160,,AH -1160,Oc1cccnc1,pKAH2,8.60,25,"I=0.1, ""mixed"" constants",O5,Uncertain,M40,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1160,,AH -1161,Oc1ccncc1,pKAH1,3.20,20,C=0.05,E3bg,Approximate,A50,,,"pyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1161,,AH -1161,Oc1ccncc1,pKAH2,11.12,,C=0.01,E3bg,Approximate,A40,,,"pyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1161,,AH -1163,OC(c1ccccc1)(c1ccccc1)c1ccccn1,pKAH1,3.90,25,,O5,Uncertain,A80,,,"pyridine, 2-(hydroxydiphenylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1163,,AH -1164,OCc1ncccc1O,pKAH1,5.00,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1164,,AH -1164,OCc1ncccc1O,pKAH2,9.07,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1164,,AH -1165,OCc1ccncc1O,pKAH1,5.00,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1165,,AH -1165,OCc1ccncc1O,pKAH2,8.95,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1165,,AH -1166,Cc1ncc(CO)c(C)c1O,pKAH1,5.4,16.5+0.5,"C=10-4, as hydrochloride, I not stated",O5,Uncertain,L67,,,"pyridine, 3-hydroxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1166,,AH -1166,Cc1ncc(CO)c(C)c1O,pKAH2,9.98,16.5+0.5,"C=10-4, as hydrochloride, I not stated",O5,Uncertain,L67,,,"pyridine, 3-hydroxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1166,,AH -1167,Oc1ccccc1-c1ccccn1,pKAH1,4.19,20,,E3bg,Approximate,A52,,,"pyridine, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1167,,AH -1167,Oc1ccccc1-c1ccccn1,pKAH2,10.64,20,,E3bg,Approximate,A52,,,"pyridine, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1167,,AH -1169,Ic1ccccn1,pKAH1,1.82,25,In aq. HCl solutions,O6,Approximate,B127,,,"pyridine, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1169,,AH -1170,Ic1cccnc1,pKAH1,3.25,25,In aq. HCl solutions,O6,Approximate,B127,,,"pyridine, 3-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1170,,AH -1171,Ic1ccncc1,pKAH1,4.02,20,,O5,Approximate,S66,,,"pyridine, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1171,,AH -1172,CC(C)c1ccccn1,pKAH1,5.83,25+1,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,"pyridine, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1172,,AH -1173,CC(C)c1cccnc1,pKAH1,5.72,25+1,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1173,,AH -1173,CC(C)c1cccnc1,pKAH1,6.10,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1173,,AH -1173,CC(C)c1cccnc1,pKAH1,5.88,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1173,,AH -1173,CC(C)c1cccnc1,pKAH1,5.68,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1173,,AH -1174,CC(C)c1ccncc1,pKAH1,6.02,25+1,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,"pyridine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1174,,AH -1175,CNc1ccncc1C(C)C,pKAH1,10.42,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1175,,AH -1175,CNc1ccncc1C(C)C,pKAH1,9.98,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1175,,AH -1175,CNc1ccncc1C(C)C,pKAH1,9.52,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1175,,AH -1176,Sc1ccccn1,pKAH1,-1.07,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A82,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1176,,AH -1176,Sc1ccccn1,pKAH2,10.00,20,C=0.01,E3bg,Approximate,A82,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1176,,AH -1176,Sc1ccccn1,pKAH1,-1.38,not_stated,"C=8x10-5, aq. H2SO4 solutions, up to 2% in ethanol",O6,Uncertain,J18,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1176,,AH -1176,Sc1ccccn1,pKAH2,9.81,not_stated,C=0.01,E,Uncertain,J18,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1176,,AH -1177,Sc1cccnc1,pKAH1,2.26,20,C=0.005,E3bg,Approximate,A28,,,"pyridine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1177,,AH -1177,Sc1cccnc1,pKAH2,7.03,20,C=0.005,E3bg,Approximate,A28,,,"pyridine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1177,,AH -1180,CS(=O)(=O)Nc1ccccn1,pKAH1,1.10,not_stated,"C=4x10-5, I not stated",O,Uncertain,J21,,,"pyridine, 2-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1180,,AH -1180,CS(=O)(=O)Nc1ccccn1,pKAH2,8.02,not_stated,C=0.02,E,Uncertain,J21,,,"pyridine, 2-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1180,,AH -1181,CS(=O)(=O)Nc1cccnc1,pKAH1,3.43,not_stated,"C=0.04, 0.02, resp",E,Uncertain,J21,,,"pyridine, 3-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1181,,AH -1181,CS(=O)(=O)Nc1cccnc1,pKAH2,7.02,not_stated,"C=0.04, 0.02, resp",E,Uncertain,J21,,,"pyridine, 3-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1181,,AH -1182,CS(=O)(=O)Nc1ccncc1,pKAH1,3.64,not_stated,C=0.02,E,Uncertain,J21,,,"pyridine, 4-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1182,,AH -1182,CS(=O)(=O)Nc1ccncc1,pKAH2,9.07,not_stated,C=0.02,E,Uncertain,J21,,,"pyridine, 4-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1182,,AH -1183,COc1ccccn1,pKAH1,3.06,25,C=0.01,E3bg,Approximate,M62,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1183,,AH -1183,COc1ccccn1,pKAH1,3.25,20,C=0.01,E3bg,Approximate,A50,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1183,,AH -1183,COc1ccccn1,pKAH1,3.40,20,C=0.01,E3bg,Approximate,C38,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1183,,AH -1184,COc1cccnc1,pKAH1,4.91,25,,E3bg,Approximate,M62,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1184,,AH -1184,COc1cccnc1,pKAH1,4.84,20,"C=2x10-4, buffer conc., 0.01M",O5,Approximate,A50,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1184,,AH -1184,COc1cccnc1,pKAH1,4.91,20,"C=2x10-4, buffer conc., 0.01M",E3bg,Approximate,C38,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1184,,AH -1185,COc1ccncc1,pKAH1,6.47,25,,E3bg,Approximate,M62,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1185,,AH -1185,COc1ccncc1,pKAH1,6.58,20,C=0.02,E3bg,Approximate,A50,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1185,,AH -1185,COc1ccncc1,pKAH1,6.55,20,C=0.02,E3bg,Approximate,C38,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1185,,AH -1186,COC(=O)c1ccccn1,pKAH1,2.21,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1186,,AH -1187,COc1cncc(-c2ccccc2)c1C,pKAH1,5.0,,Few details,E3bg,Uncertain,M55,,,"pyridine, 3-methoxy-4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1187,,AH -1188,COC(=O)c1cccnc1,pKAH1,3.13,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1188,,AH -1189,COC(=O)c1ccncc1,pKAH1,3.26,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1189,,AH -1190,COc1ccc(C#Cc2ccncc2)cc1,pKAH1,4.80,not_stated,"In phosphate buffers, up to 20% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-methoxyphenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1190,,AH -1191,COc1ccc(/C=C/c2ccncc2)cc1,pKAH1,6.03,not_stated,"In phosphate buffers, up to 20% in ethanol",O5,Uncertain,K4,,"- For pKs of all mono- and di-methylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, trans-4-p-methoxystyryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1191,,AH -1192,Cc1ccccn1,pKAH1,5.94,25,C=0.005,E3bg,Approximate,G9,,"- Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1192,,AH -1192,Cc1ccccn1,pKAH1,5.92,25,C=0.002 to 0.01,E3bg,Approximate,B16,,"- Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1192,,AH -1192,Cc1ccccn1,pKAH1,5.94,25,I=0.013,O5,Approximate,H45,,"- Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1192,,AH -1192,Cc1ccccn1,pKAH1,5.96,25,"C<10-3, I<0.015",O5,Approximate,A63,,"- Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1192,,AH -1192,Cc1ccccn1,pKAH1,5.97,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,"- Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1192,,AH -1192,Cc1ccccn1,pKAH1,5.97,25+1,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,"- Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1192,,AH -1192,Cc1ccccn1,pKAH1,5.94,25,C=0.1,E3dg,Approximate,L50,,"- Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1192,,AH -1192,Cc1ccccn1,pKAH1,5.92,25,Insufficient details,E3b,Uncertain,P9,,"- Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1192,,AH -1193,Cc1cccnc1,pKAH1,5.52,25,Insufficient details,E3bg,Approximate,M62,,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1193,Cc1cccnc1,pKAH1,5.67,24.6,I=0.013,O5,Approximate,H45,,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1193,Cc1cccnc1,pKAH1,5.63,25,"C<10-3, I<0.015",O5,Approximate,A63,,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1193,Cc1cccnc1,pKAH1,5.76,24+1,C=0.04,E3bg,Approximate,J3,,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1193,Cc1cccnc1,pKAH1,5.68,20,C=0.04,E3bg,Approximate,C38,,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1193,Cc1cccnc1,pKAH1,5.68,25+1,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1193,Cc1cccnc1,pKAH1,5.96,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1193,Cc1cccnc1,pKAH1,5.80,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1193,Cc1cccnc1,pKAH1,5.61,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1193,Cc1cccnc1,pKAH1,5.66,25,Insufficient details,E3b,Uncertain,P9,,- Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1193,,AH -1194,Cc1ccncc1,pKAH1,6.03,25,C=0.005,E3bg,Approximate,G9,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1194,Cc1ccncc1,pKAH1,6.19,20,"I=0.15, concentration constant",E3bg,Approximate,H40,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1194,Cc1ccncc1,pKAH1,6.08,25,"I=0.15, concentration constant",E3bg,Approximate,M62,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1194,Cc1ccncc1,pKAH1,6.05,24.3,I=0.013,O5,Approximate,H45,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1194,Cc1ccncc1,pKAH1,5.98,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,A63,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1194,Cc1ccncc1,pKAH1,6.05,24+1,C=0.04,E3bg,Approximate,J3,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1194,Cc1ccncc1,pKAH1,6.02,20,C=0.04,E3bg,Approximate,C38,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1194,Cc1ccncc1,pKAH1,6.02,25+1,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1194,Cc1ccncc1,pKAH1,5.23,50,"C=10-4, 0.05M acetate buffers",E3bg,Approximate,L2,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1194,Cc1ccncc1,pKAH1,6.00,25,Insufficient details,E3b,Uncertain,P9,,"- Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1194,,AH -1195,CC(=O)N(C)c1ccccn1,pKAH1,2.01,not-stated,C=3x10-6,O,Uncertain,J19,,,"pyridine, 2-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1195,,AH -1196,CC(=O)N(C)c1cccnc1,pKAH1,3.52,not-stated,C=0.01,E,Uncertain,J19,,,"pyridine, 3-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1196,,AH -1197,CC(=O)N(C)c1ccncc1,pKAH1,4.62,not-stated,C=0.01,E,Uncertain,J19,,,"pyridine, 4-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1197,,AH -1198,CNc1ccncc1,pKAH1,10.1,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1198,,AH -1198,CNc1ccncc1,pKAH1,9.65,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1198,,AH -1198,CNc1ccncc1,pKAH1,9.27,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1198,,AH -1199,CNCCc1ccccn1,pKAH1,10.13,10,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1199,,AH -1199,CNCCc1ccccn1,pKAH2,3.57,10,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1199,,AH -1199,CNCCc1ccccn1,pKAH1,9.78,20,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1199,,AH -1199,CNCCc1ccccn1,pKAH2,3.46,20,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1199,,AH -1199,CNCCc1ccccn1,pKAH1,9.65,30,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1199,,AH -1199,CNCCc1ccccn1,pKAH2,3.58,30,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1199,,AH -1199,CNCCc1ccccn1,pKAH1,9.49,40,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1199,,AH -1199,CNCCc1ccccn1,pKAH2,3.38,40,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1199,,AH -1200,CNCc1ccccn1,pKAH1,9.3,10,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1200,,AH -1200,CNCc1ccccn1,pKAH1,9.1,20,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1200,,AH -1200,CNCc1ccccn1,pKAH1,8.82,30,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1200,,AH -1200,CNCc1ccccn1,pKAH2,2.92,30,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1200,,AH -1200,CNCc1ccccn1,pKAH1,8.62,40,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1200,,AH -1200,CNCc1ccccn1,pKAH2,2.91,40,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1200,,AH -1201,CN(C(=O)c1ccccc1)c1ccccn1,pKAH1,1.44,not_stated,C=3x10-5,O,Uncertain,J19,,,"pyridine, 2-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1201,,AH -1202,CN(C(=O)c1ccccc1)c1cccnc1,pKAH1,3.66,not_stated,C=9x10-5,O,Uncertain,J19,,,"pyridine, 3-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1202,,AH -1203,CN(C(=O)c1ccccc1)c1ccncc1,pKAH1,4.68,not_stated,C=0.01,E,Uncertain,J19,,,"pyridine, 4-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1203,,AH -1204,CN(c1ccccn1)S(C)(=O)=O,pKAH1,1.73,,"C=6x10-5, temp. and ionic strength not stated",O,Uncertain,J21,,,"pyridine, 2-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1204,,AH -1205,CN(c1cccnc1)S(C)(=O)=O,pKAH1,3.94,not_stated,C=004,E,Uncertain,J21,,,"pyridine, 3-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1205,,AH -1206,CN(c1ccncc1)S(C)(=O)=O,pKAH1,5.14,not_stated,C=0.01,E,Uncertain,J21,,,"pyridine, 4-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1206,,AH -1207,CNc1cccc(C)n1,pKAH1,9.26,10,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1207,,AH -1207,CNc1cccc(C)n1,pKAH2,2.97,10,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1207,,AH -1207,CNc1cccc(C)n1,pKAH1,8.84,20,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1207,,AH -1207,CNc1cccc(C)n1,pKAH2,3.17,20,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1207,,AH -1207,CNc1cccc(C)n1,pKAH1,8.79,30,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1207,,AH -1207,CNc1cccc(C)n1,pKAH2,2.96,30,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1207,,AH -1207,CNc1cccc(C)n1,pKAH1,8.43,40,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1207,,AH -1207,CNc1cccc(C)n1,pKAH2,2.90,40,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1207,,AH -1208,CNc1ccncc1C,pKAH1,10.25,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1208,,AH -1208,CNc1ccncc1C,pKAH1,9.84,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1208,,AH -1208,CNc1ccncc1C,pKAH1,9.43,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1208,,AH -1210,Cc1ccc(C#Cc2ccncc2)cc1,pKAH1,4.70,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-methylphenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1210,,AH -1211,Cc1ccc(/C=C/c2ccncc2)cc1,pKAH1,5.94,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-4-p-methylstyryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1211,,AH -1212,CSc1ccccn1,pKAH1,3.59,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1212,,AH -1213,CSc1cccnc1,pKAH1,4.42,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1213,,AH -1214,CSc1ccncc1,pKAH1,5.94,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1214,,AH -1215,C=Cc1ccc(C)nc1,pKAH1,5.67,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength",E3bg,Approximate,P39,,,"pyridine, 2-methyl-5-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1215,,AH -1216,O=[N+]([O-])c1cccnc1,pKAH1,0.92,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,B115,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1216,,AH -1216,O=[N+]([O-])c1cccnc1,pKAH1,0.81,25,In aq. H2SO4 solutions,O6,Approximate,B144,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1216,,AH -1216,O=[N+]([O-])c1cccnc1,pKAH1,0.77,20,C=0.05,E3bg,Uncertain,B117,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1216,,AH -1217,O=[N+]([O-])c1cccc(-c2ccccn2)c1,pKAH1,3.55,not_stated,"C=6x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 2-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1217,,AH -1218,O=[N+]([O-])c1ccc(-c2ccccn2)cc1,pKAH1,3.63,not_stated,"C=7x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 2-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1218,,AH -1219,O=[N+]([O-])c1cccc(-c2ccncc2)c1,pKAH1,4.90,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 4-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1219,,AH -1220,O=[N+]([O-])c1ccc(-c2ccncc2)cc1,pKAH1,4.87,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 4-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1220,,AH -1221,O=[N+]([O-])c1ccc(C#Cc2ccncc2)cc1,pKAH1,4.31,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-nitrophenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1221,,AH -1223,CCCCCc1ccccn1,pKAH1,6.00,25,C=0.005,E3dg,Approximate,L50,,,"pyridine, 2-pentyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1223,,AH -1224,c1ccc(-c2ccccn2)cc1,pKAH1,4.48,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1224,,AH -1225,c1ccc(-c2cccnc2)cc1,pKAH1,4.80,not_stated,"C=6x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1225,,AH -1226,c1ccc(-c2ccncc2)cc1,pKAH1,5.55,not_stated,"C=3x10-4, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1226,,AH -1229,C(#Cc1ccncc1)c1ccccc1,pKAH1,4.62,,,O5,Uncertain,K4,,,"pyridine, 4-phenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1229,,AH -1230,c1ccc(-c2cnc(-c3ccccn3)o2)cc1,pKAH1,2.31,,,O,,O10,,,"pyridine, 2-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1230,,AH -1231,c1ccc(-c2cnc(-c3cccnc3)o2)cc1,pKAH1,3.27,,,O,,O10,,,"pyridine, 3-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1231,,AH -1232,c1ccc(-c2cnc(-c3ccncc3)o2)cc1,pKAH1,4.18,,,O,,O10,,,"pyridine, 4-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1232,,AH -1233,c1ccc(CCN2CCCCC2)nc1,pKAH1,9.29,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1233,,AH -1233,c1ccc(CCN2CCCCC2)nc1,pKAH2,3.59,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1233,,AH -1234,c1cncc(CCN2CCCCC2)c1,pKAH1,8.81,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1234,,AH -1234,c1cncc(CCN2CCCCC2)c1,pKAH2,4.25,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1234,,AH -1235,c1cc(CCN2CCCCC2)ccn1,pKAH1,9.06,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1235,,AH -1235,c1cc(CCN2CCCCC2)ccn1,pKAH2,4.68,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1235,,AH -1236,c1ccc(CN2CCCCC2)nc1,pKAH1,8.51,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1236,,AH -1236,c1ccc(CN2CCCCC2)nc1,pKAH2,2.61,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1236,,AH -1237,c1cncc(CN2CCCCC2)c1,pKAH1,8.30,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1237,,AH -1237,c1cncc(CN2CCCCC2)c1,pKAH2,3.16,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1237,,AH -1238,c1cc(CN2CCCCC2)ccn1,pKAH1,7.88,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1238,,AH -1238,c1cc(CN2CCCCC2)ccn1,pKAH2,3.90,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1238,,AH -1239,c1ccc(C2CCCCN2)nc1,pKAH1,9.10,20,"C=0.01, I=0.01 (KCl), “mixed” constants",E,Approximate,B40,,,"pyridine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1239,,AH -1239,c1ccc(C2CCCCN2)nc1,pKAH2,~2,20,"C=0.01, I=0.01 (KCl), “mixed” constants",E,Uncertain,B40,,,"pyridine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1239,,AH -1240,CCCc1ccccn1,pKAH1,5.97,25,"C=10-4, 0.05m acetate buffers",O5,Approximate,B130,,,"pyridine, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1240,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.44,20,"I=0.15, concentration constant",E3bg,Approximate,H38,,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.19,20,C=0.017,E3bg,Approximate,A39,,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.44,20+0.5,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constant",E3bg,Approximate,K61,,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.44,25,"C=0.001, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,Y1,,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.34,25,C=0.008. Also list pK from 15 to 50 deg. C in 0.33M KCl,E3dg,Approximate,K60,,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.334,25,C=0.05. Also give plot of pK versus 1/T,E3dg,Approximate,B36,,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.38,16.5,C=0.03,E3bg,Approximate,B36,,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH2,-0.52,25+1,In aq. H2SO4 solutions,O6,Approximate,W23,,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.54,0.8,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.46,15,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.33,25,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH1,4.26,40,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1241,c1ccc(-c2ccccn2)nc1,pKAH2,-0.15,25,I=2.2 (HCl + LiCI),O,Uncertain,K62,,"- Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1241,,AH -1242,c1ccc(-c2cccnc2)nc1,pKAH1,4.42,20+0.5,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1242,,AH -1242,c1ccc(-c2cccnc2)nc1,pKAH2,1.52,20+0.5,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1242,,AH -1243,c1ccc(-c2ccncc2)nc1,pKAH1,4.77,20+0.5,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1243,,AH -1243,c1ccc(-c2ccncc2)nc1,pKAH2,1.19,20+0.5,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1243,,AH -1244,c1cncc(-c2cccnc2)c1,pKAH1,4.60,20+0.5,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 3-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1244,,AH -1244,c1cncc(-c2cccnc2)c1,pKAH2,3.0,20+0.5,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 3-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1244,,AH -1245,c1cncc(-c2ccncc2)c1,pKAH1,4.85,20+0.5,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 3-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1245,,AH -1245,c1cncc(-c2ccncc2)c1,pKAH2,3.0,20+0.5,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 3-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1245,,AH -1246,c1cc(-c2ccncc2)ccn1,pKAH1,4.82,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1246,,AH -1246,c1cc(-c2ccncc2)ccn1,pKAH2,3.17,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1246,,AH -1247,c1ccc(CCN2CCCC2)nc1,pKAH1,9.39,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1247,,AH -1247,c1ccc(CCN2CCCC2)nc1,pKAH2,3.60,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1247,,AH -1248,c1cncc(CCN2CCCC2)c1,pKAH1,9.28,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1248,,AH -1248,c1cncc(CCN2CCCC2)c1,pKAH2,4.28,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1248,,AH -1249,c1cc(CCN2CCCC2)ccn1,pKAH1,9.27,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1249,,AH -1249,c1cc(CCN2CCCC2)ccn1,pKAH2,4.65,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1249,,AH -1250,c1ccc(CN2CCCC2)nc1,pKAH1,8.56,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1250,,AH -1250,c1ccc(CN2CCCC2)nc1,pKAH2,2.54,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1250,,AH -1251,c1cncc(CN2CCCC2)c1,pKAH1,8.36,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1251,,AH -1251,c1cncc(CN2CCCC2)c1,pKAH2,3.14,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1251,,AH -1252,c1cc(CN2CCCC2)ccn1,pKAH1,8.16,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1252,,AH -1252,c1cc(CN2CCCC2)ccn1,pKAH2,3.38,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1252,,AH -1253,C(=C/c1ccncc1)\c1ccccc1,pKAH1,5.92,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-4-styryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1253,,AH -1255,O=S(=O)(O)c1cccnc1,pKAH1,2.9,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1255,,AH -1256,CC1=CCCCN1C,pKAH1,11.38,25.5,C=0.02,E3dg,Approximate,A6,,,"pyridine, 1,4,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1256,,AH -1257,CC1=CCCCN1,pKAH1,9.53,24,C=0.02,E3dg,Approximate,A6,,"- For pKs of tetra- and penta- methylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 1,4,5,6-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1257,,AH -1258,Cc1cc(C)c(C)nc1C,pKAH1,8.19,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1258,,AH -1258,Cc1cc(C)c(C)nc1C,pKAH1,7.90,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1258,,AH -1258,Cc1cc(C)c(C)nc1C,pKAH1,7.58,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1258,,AH -1259,CNc1c(C)c(C)nc(C)c1C,pKAH1,10.46,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,"- For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1259,,AH -1259,CNc1c(C)c(C)nc(C)c1C,pKAH1,10.07,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,"- For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1259,,AH -1259,CNc1c(C)c(C)nc(C)c1C,pKAH1,9.7,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,"- For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1259,,AH -1260,Cc1cc(C)nc(C)c1,pKAH1,7.43,25,C=0.005,E3bg,Approximate,G9,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1260,,AH -1260,Cc1cc(C)nc(C)c1,pKAH1,7.43,22+2,"C=0.005, I=0.005",E3dg,Approximate,P57,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1260,,AH -1260,Cc1cc(C)nc(C)c1,pKAH1,7.48,20,"C=0.005, I=0.005",E3bg,Approximate,C38,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1260,,AH -1260,Cc1cc(C)nc(C)c1,pKAH1,7.59,25,Purity of commercial samples found to be much lower than expected,No details,Uncertain,B126,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1260,,AH -1261,C=Cc1ccccn1,pKAH1,4.98,25,C=0.01 and 0.02,E3dg,Approximate,L50,,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1261,,AH -1261,C=Cc1ccccn1,pKAH1,4.92,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength",E3bg,Uncertain,P39,,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1261,,AH -1261,C=Cc1ccccn1,pKB,9.08,,No details,,Uncertain,R11,,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1261,,B -1262,C=Cc1ccncc1,pKAH1,5.62,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength",E3bg,Uncertain,P39,,,"pyridine, 4-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1262,,AH -1270,CC[N+](C)(CC)Cc1ccccn1.[Br-],pKAH1,3.06,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Diethylmethyl(2-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1270,,AH -1271,CCC1C=[N+](C)CC(CC)C1.[O-][Cl+3]([O-])([O-])[O-],pKAH1,9.47,,No details,,Uncertain,L20,,,"3,5-Diethyl-1-methyl-2,3,4,5-tetrahydropyridinium perchlorate","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1271,,AH -1273,CO[n+]1ccc(N(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-],pKAH1,>11,not_stated,C=0.007,E,Uncertain,G5,,,4-Dimethylamino-1-methoxypyridinium perchlorate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1273,,AH -1274,CC[N+](C)(C)Cc1ccccn1.[Br-],pKAH1,3.05,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Ethyldimethyl(2-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1274,,AH -1276,CNc1cccc[n+]1OC.Cc1ccc(S(=O)(=O)[O-])cc1,pKAH1,>11,not_stated,C=0.009,E,Uncertain,G5,,,1-Methoxy-2-methylaminopyridinium toluene-p-sulphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1276,,AH -1277,C[N+]1(Cc2cccnc2)CCCCC1.[Br-],pKAH1,3.07,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,1-Methyl-1-(3-pyridylmethyl)piperidinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1277,,AH -1278,C[N+]1(Cc2cccnc2)CCCC1.[Br-],pKAH1,3.07,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,1-Methyl-1-(3-pyridylmethyl)pyrrolidinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1278,,AH -1280,C[N+](C)(C)CCc1ccccn1.[Br-],pKAH1,3.48,25,"C=0.01, as hydrobromide",E3bg,Uncertain,B14,,,Trimethyl(2-(2-pyridyl)ethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1280,,AH -1281,C[N+](C)(C)CCc1cccnc1.[Br-],pKAH1,4.29,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(2-(3-pyridyl)ethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1281,,AH -1282,C[N+](C)(C)Cc1ccccn1.[Br-],pKAH1,2.63,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(2-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1282,,AH -1283,C[N+](C)(C)Cc1cccnc1.[Br-],pKAH1,3.04,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(3-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1283,,AH -1284,C[N+](C)(C)Cc1ccncc1.[Br-],pKAH1,3.18,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(4-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1284,,AH -1290,O/N=C/c1cccnc1,pKAH1,4.07,20,C=0.01,E3bg,Approximate,M31,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1290,,AH -1290,O/N=C/c1cccnc1,pKAH2,10.39,20,C=0.01,E3bg,Approximate,M31,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1290,,AH -1290,O/N=C/c1cccnc1,pKAH1,3.94,,C=0.01,O,,C16,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1290,,AH -1290,O/N=C/c1cccnc1,pKAH2,10.32,,C=0.01,O,,C16,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1290,,AH -1290,O/N=C/c1cccnc1,pKAH2,10.2,25,C=0.01,E3dg,Uncertain,G16,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1290,,AH -1296,[O-][n+]1ccccc1,pKAH1,0.79,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,Pyridine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1296,,AH -1296,[O-][n+]1ccccc1,pKAH1,0.97,,"C=5x10-5, in aq. H2SO4 solutions",O,,F24,,,Pyridine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1296,,AH -1296,[O-][n+]1ccccc1,pKAH1,0.56,,"C=5x10-5, in aq. H2SO4 solutions",O,,K36,,,Pyridine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1296,,AH -1297,CC(=O)Nc1cccc[n+]1[O-],pKAH1,-0.42,not_stated,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1297,,AH -1298,CC(=O)Nc1ccc[n+]([O-])c1,pKAH1,0.99,not_stated,C=7x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1298,,AH -1299,CC(=O)Nc1cc[n+]([O-])cc1,pKAH1,1.59,not_stated,C=8x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1299,,AH -1300,Nc1cccc[n+]1[O-],pKAH1,2.67,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1300,,AH -1301,Nc1ccc[n+]([O-])c1,pKAH1,1.47,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1301,,AH -1301,Nc1ccc[n+]([O-])c1,pKAH2,-2.1,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J3,,,"pyridine, 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1301,,AH -1302,Nc1cc[n+]([O-])cc1,pKAH1,3.59,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1302,,AH -1302,Nc1cc[n+]([O-])cc1,pKAH1,3.69,not_stated,C=0.008,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1302,,AH -1302,Nc1cc[n+]([O-])cc1,pKAH1,3.54,,C=0.008,O,,H50,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1302,,AH -1302,Nc1cc[n+]([O-])cc1,pKAH2,-6.27,,C=0.008,O,,H50,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1302,,AH -1303,Nc1cccc(-c2cccc[n+]2[O-])c1,pKAH1,3.92,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-m-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1303,,AH -1303,Nc1cccc(-c2cccc[n+]2[O-])c1,pKAH2,0.20,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-m-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1303,,AH -1304,Nc1ccc(-c2cccc[n+]2[O-])cc1,pKAH1,3.82,not_stated,"C=6x10-5, 3x10-5, resp., in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1304,,AH -1304,Nc1ccc(-c2cccc[n+]2[O-])cc1,pKAH2,0.25,not_stated,"C=6x10-5, 3x10-5, resp., in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1304,,AH -1305,Nc1ccc(-c2cc[n+]([O-])cc2)cc1,pKAH1,3.64,not_stated,"C=4x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1305,,AH -1306,O=C(Nc1cccc[n+]1[O-])c1ccccc1,pKAH1,-0.44,not_stated,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1306,,AH -1307,[O-][n+]1ccc(OCc2ccccc2)cc1,pKAH1,1.99,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-benzyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1307,,AH -1308,[O-][n+]1ccccc1SCc1ccccc1,pKAH1,-0.23,not_stated,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1308,,AH -1309,[O-][n+]1ccc(SCc2ccccc2)cc1,pKAH1,2.09,not_stated,C=3x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1309,,AH -1310,CCCCOC(=O)c1ccc[n+]([O-])c1,pKAH1,0.03,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-butoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1310,,AH -1311,O=C(O)c1ccc[n+]([O-])c1,pKAH1,0.09,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1311,,AH -1311,O=C(O)c1ccc[n+]([O-])c1,pKAH1,0.74,,"C=5x10-5, in aq. H2SO4 solutions",O,,F24,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1311,,AH -1311,O=C(O)c1ccc[n+]([O-])c1,pKAH2,3.17,,"C=5x10-5, in aq. H2SO4 solutions",O,,F24,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1311,,AH -1311,O=C(O)c1ccc[n+]([O-])c1,pKAH2,2.73,,No details given,E3b,Uncertain,J2,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1311,,AH -1312,O=C(O)c1cc[n+]([O-])cc1,pKAH1,-0.48,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1312,,AH -1312,O=C(O)c1cc[n+]([O-])cc1,pKAH2,2.86,,No details given,E3b,Uncertain,J2,,,"pyridine, 1-oxide, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1312,,AH -1313,CN(C)c1cccc[n+]1[O-],pKAH1,2.27,not_stated,I=0.01,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1313,,AH -1314,CN(C)c1cc[n+]([O-])cc1,pKAH1,3.88,not_stated,,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1314,,AH -1315,CCOc1cccc[n+]1[O-],pKAH1,1.18,not_stated,C=7x10-5,O,Uncertain,G5,,,"pyridine, 1-oxide, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1315,,AH -1316,[O-][n+]1ccccc1O,pKAH1,-0.8,not_stated,C=10-4,O,Uncertain,G5,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1316,,AH -1316,[O-][n+]1ccccc1O,pKAH2,5.99,not_stated,C=0.01,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1316,,AH -1316,[O-][n+]1ccccc1O,pKAH1,-0.62,20,C=0.01,O6,Approximate,A52,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1316,,AH -1316,[O-][n+]1ccccc1O,pKAH2,5.97,20,C=0.01,E3bg,Approximate,A52,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1316,,AH -1317,[O-][n+]1ccc(O)cc1,pKAH1,2.3,24+1,C=0.04,E3bg,Approximate,J3,,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1317,,AH -1317,[O-][n+]1ccc(O)cc1,pKAH1,2.45,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1317,,AH -1317,[O-][n+]1ccc(O)cc1,pKAH2,5.76,,No details given,E3b,Uncertain,J2,,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1317,,AH -1318,[O-][n+]1ccccc1S,pKAH1,<0.5,20,,E3bg,Uncertain,A52,,,"pyridine, 1-oxide, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1318,,AH -1318,[O-][n+]1ccccc1S,pKAH2,4.58,20 (assumed),,E3bg,Approximate,A52,,,"pyridine, 1-oxide, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1318,,AH -1319,COc1cccc[n+]1[O-],pKAH1,1.23,not_stated,C=7x10-5,O,Uncertain,G5,,,"pyridine, 1-oxide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1319,,AH -1320,COc1cc[n+]([O-])cc1,pKAH1,2.05,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1320,,AH -1321,Cc1ccc[n+]([O-])c1,pKAH1,1.08,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1321,,AH -1322,Cc1cc[n+]([O-])cc1,pKAH1,1.29,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1322,,AH -1323,CC(=O)N(C)c1cccc[n+]1[O-],pKAH1,-1.02,not_stated,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1323,,AH -1324,CC(=O)N(C)c1cc[n+]([O-])cc1,pKAH1,1.36,not_stated,C=9x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1324,,AH -1325,CNc1cccc[n+]1[O-],pKAH1,2.61,not_stated,C=0.009,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1325,,AH -1326,CNc1cc[n+]([O-])cc1,pKAH1,3.85,not_stated,C=0.007,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1326,,AH -1327,CN(C(=O)c1ccccc1)c1cccc[n+]1[O-],pKAH1,-1.39,not_stated,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1327,,AH -1328,CN(C(=O)c1ccccc1)c1cc[n+]([O-])cc1,pKAH1,1.70,not_stated,C=8x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1328,,AH -1329,O=[N+]([O-])c1cc[n+]([O-])cc1,pKAH1,-1.7,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J3,,,"pyridine, 1-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1329,,AH -1330,O=[N+]([O-])c1cccc(-c2cccc[n+]2[O-])c1,pKAH1,0.26,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1330,,AH -1331,O=[N+]([O-])c1ccc(-c2cccc[n+]2[O-])cc1,pKAH1,0.28,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1331,,AH -1332,O=[N+]([O-])c1cccc(-c2ccc[n+]([O-])c2)c1,pKAH1,0.47,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 3-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1332,,AH -1333,O=[N+]([O-])c1cccc(-c2cc[n+]([O-])cc2)c1,pKAH1,0.58,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1333,,AH -1333a,O=[N+]([O-])c1ccc(-c2cc[n+]([O-])cc2)cc1,pKAH1,0.58,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1333a,,AH -1334,[O-][n+]1ccccc1-c1ccccc1,pKAH1,0.77,not_stated,"C=5x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1334,,AH -1335,[O-][n+]1cccc(-c2ccccc2)c1,pKAH1,0.74,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1335,,AH -1336,[O-][n+]1ccc(-c2ccccc2)cc1,pKAH1,0.83,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1336,,AH -1337,c1cc[nH]c1,pKAH1,-3.8,,Using special acidity function based on methylpyrroles,O6,Uncertain,C25a,,- Other measurements: N5,Pyrrole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1337,,AH -1337,c1cc[nH]c1,pKAH2,16.5,,Taking pK=16 for methanol,O,Very uncertain,M3,,- Other measurements: N5,Pyrrole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1337,,AH -1338,NCc1ccc[nH]1,pKB,5.05,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1338,,B -1339,O=C(O)c1ccc[nH]1,pKB1,12.52,,,E3bh,Uncertain,M1,,,"pyrrole, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1339,,B -1339,O=C(O)c1ccc[nH]1,pK1,4.38,,,E3bh,Uncertain,M1,,,"pyrrole, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1339,,B -1340,Cc1c[nH]c(C)c1,pKAH1,1.98,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1340,,AH -1340,Cc1c[nH]c(C)c1,pKAH1,2.55,,Insufficient details,O2,Uncertain,C25a,,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1340,,AH -1340a,Cc1ccc(C)[nH]1,pKAH1,-0.71,,,O6,Uncertain,C25a,,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1340a,,AH -1340b,Cc1c[nH]cc1C,pKAH1,0.66,,,O2,Uncertain,C25a,,,"pyrrole, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1340b,,AH -1341,CCc1c(C)c[nH]c1C,pKAH1,3.54,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 3-ethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1341,,AH -1341a,Cn1cccc1,pKAH1,-2.90,,Using special acidity function based on methylpyrroles,O6,Uncertain,C25a,,,"pyrrole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1341a,,AH -1341b,Cc1ccc[nH]1,pKAH1,-0.21,,,O6,Uncertain,C25a,,,"pyrrole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1341b,,AH -1341c,Cc1cc[nH]c1,pKAH1,-1.00,,,O6,Uncertain,C25a,,,"pyrrole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1341c,,AH -1342,Cc1[nH]c(C)c(C)c1C,pKAH1,3.77,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 2,3,4,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1342,,AH -1343a,Cc1c[nH]c(C)c1C,pKAH1,3.94,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 2,3,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1343a,,AH -1343b,Cc1cc(C)c(C)[nH]1,pKAH1,2.00,,,O2,Uncertain,C25a,,,"pyrrole, 2,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1343b,,AH -1344,C1CCNC1,pKAH1,11.27,25,C=0.001 to 0.01,E3b,Approximate,S39,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1344,,AH -1344,C1CCNC1,pKAH1,11.08,35,C=0.001 to 0.01,E3b,Approximate,S39,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1344,,AH -1344,C1CCNC1,pKAH1,10.96,25.6,I=0.005,O5,Approximate,P37,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1344,,AH -1344,C1CCNC1,pKAH1,11.1,,No details,,Uncertain,M26,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1344,,AH -1344,C1CCNC1,pKAH1,11.22,,No details,,Uncertain,H6,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1344,,AH -1344,C1CCNC1,pKB,2.89,,No details of temp. or concn,"E, h",Uncertain,C53,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1344,,B -1345,NC1CC(=O)NC1=O,pKAH1,5.9,,No details,E3bg,Uncertain,S63,,,"pyrrolidine, 3-amino-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1345,,AH -1345,NC1CC(=O)NC1=O,pKAH2,9.0,,No details,E3bg,Uncertain,S63,,,"pyrrolidine, 3-amino-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1345,,AH -1347,c1ccc(CN2CCCC2)cc1,pKB,4.49,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1347,,B -1348,c1ccc(CC2CCCN2)cc1,pKAH1,10.31,25,C=0.02,E3dh,Approximate,S69,,,"pyrrolidine, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1348,,AH -1349,CCCCN1CCCC1,pKB,3.64,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1349,,B -1350,CCCCN1CCCC1C,pKAH1,10.61,27,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 1-n-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1350,,AH -1351,CCCCC1CCCN1C,pKAH1,10.2,25,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1351,,AH -1351,CCCCC1CCCN1C,pKB,4.22,,No details of temp. or concn,E3bh,Uncertain,C52,,,"pyrrolidine, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1351,,B -1352,NC(=O)C1CCCN1,pKAH1,8.82,not_stated,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,"pyrrolidine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1352,,AH -1354,N#CCN1CCCC1,pKAH1,4.8,,No details given,,Uncertain,M26,,,"pyrrolidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1354,,AH -1355,C1CCC(N2CCCC2)CC1,pKB,3.30,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1355,,B -1356,C1CCC(C2CCCN2)CC1,pKAH1,10.76,25,C=0.02,E3dh,Approximate,S69,,,"pyrrolidine, 2-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1356,,AH -1357,CC1CCCN1C,pKAH1,10.20,26,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1357,,AH -1357,CC1CCCN1C,pKB,4.22,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1357,,B -1359,CCC1CCCN1,pKB,3.57,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1359,,B -1360,CCN1CCCC1C,pKAH1,10.56,27,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1360,,AH -1361,CCC1CCCN1C,pKB,4.22,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 2-ethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1361,,B -1363,COc1ccc(C2CCCN2C)cc1,pKB,5.10,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 2-(p-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1363,,B -1364,CN1CCCC1,pKAH1,10.32,25,C=0.02,E3dh,Approximate,A6,,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1364,,AH -1364,CN1CCCC1,pKAH1,10.46,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1364,,AH -1364,CN1CCCC1,pKB,3.82,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1364,,B -1365,CN1CCCC1c1ccccc1,pKB,5.20,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1365,,B -1366,CCCC1CCCN1C,pKB,4.22,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1-methyl-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1366,,B -1367,CN1CCC[C@H]1c1cccnc1,pKAH1,8.13,0,C=0.05 to 0.1,E3bg,Approximate,F28,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH2,3.55,0,"C=0.5 to 1, “mixed” constant",E3bg,Uncertain,F28,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH1,7.94,25,C=0.05 to 0.1,E3bg,Approximate,F28,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH2,3.41,25,"C=0.5 to 1, “mixed” constant",E3bg,Uncertain,F28,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH1,7.65,40,C=0.05 to 0.1,E3bg,Approximate,F28,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH2,3.22,40,"C=0.5 to 1, “mixed” constant",E3bg,Uncertain,F28,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKB,6.05,,No details of temp. or concn,"E, h",Uncertain,C53,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,B -1367,CN1CCC[C@H]1c1cccnc1,pKAH1,8.04,15,C=0.025 to 0.05,O2,Uncertain,K47,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH2,3.24,15,C=0.025 to 0.05,O2,Uncertain,K47,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH1,7.37,24+2,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH1,8.0,not_stated,C=0.008,E3bg,Uncertain,N69,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH1,7.66,26,"C=1.33, “mixed” constants",E3bh,Uncertain,L60,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1367,CN1CCC[C@H]1c1cccnc1,pKAH2,2.87,26,"C=1.33, “mixed” constants",E3bh,Uncertain,L60,,"- Other measurements: K48 -For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1367,,AH -1368,c1ccc(N2CCCC2)cc1,pKB,9.70,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1368,,B -1369,c1ccc(C2CCCN2)cc1,pKB,4.40,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1369,,B -1372,c1csc(C2CCCN2)c1,pKAH1,9.35,not_stated,T and C not stated,E3dh,Uncertain,K33,,,"pyrrolidine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1372,,AH -1373,Cc1ccc(N2CCCC2)cc1,pKB,9.30,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1373,,B -1374,Cc1ccc(C2CCCN2)cc1,pKAH1,9.95,25,C=0.02,E3dh,Approximate,S69,,,"pyrrolidine, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1374,,AH -1378,CC1C=[N+](C)CC1C.[O-][Cl+3]([O-])([O-])[O-],pKAH1,9.6,,No details,,Uncertain,L17,,,"1,3,4-Trimethyl-1-pyrrolinium, perchlorate-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1378,,AH -1379,C1=C(Cc2ccccc2)NCC1,pKAH1,7.06,25,"C=0.02, potential drifted steadily",E3dh,Uncertain,S69,,,"2-Pyrroline, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1379,,AH -1380,CCCCC1=CCCN1C,pKAH1,11.84,26,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1380,,AH -1381,C1=C(C2CCCCC2)NCC1,pKAH1,7.91,25,C=0.02,E3dg,Approximate,S69,,,"2-Pyrroline, 2-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1381,,AH -1382,CC1=CCCN1C,pKAH1,11.90,25,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1382,,AH -1383,CCC1=CCCN1,pKB,6.57,,No details of temp. or concn,"E, h",Uncertain,C53,,,"2-Pyrroline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1383,,B -1383,CCC1=CCCN1,pK1,7.87,25,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1383,,B -1384,CCN1CCC=C1C,pKAH1,11.84,27,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1384,,AH -1385,C1=C(c2ccccc2)NCC1,pKAH1,6.69 to 6.84,25,C=0.02,E3dg,Uncertain,S69,,,"2-Pyrroline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1385,,AH -1386,Cc1ccc(C2=CCCN2)cc1,pKAH1,7.55,25,C=0.02,E3dg,Approximate,S69,,,"2-Pyrroline, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1386,,AH -1387,CN1CC=CC1,pKAH1,9.88,25,C=0.02,E3dg,Approximate,A6,,,"3-Pyrroline, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1387,,AH -1390,CC1=CC(C)=NCCN1,pKAH1,13.4,25,"I=0.019 to 0.025, f+/- assumed equal to f+/-(KCl)",E3ag,Uncertain,S29,,,"1,4-Diazacyclohepta-4,6-diene, 5,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1390,,AH -1391,C1CNCCNC1,pKAH1,10.65,10.1,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1391,,AH -1391,C1CNCCNC1,pKAH2,6.89,10.1,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1391,,AH -1391,C1CNCCNC1,pKAH1,10.41,20.2,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1391,,AH -1391,C1CNCCNC1,pKAH2,6.70,20.2,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1391,,AH -1391,C1CNCCNC1,pKAH1,10.09,29.7,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1391,,AH -1391,C1CNCCNC1,pKAH2,6.67,29.7,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1391,,AH -1391,C1CNCCNC1,pKAH1,9.86,40,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1391,,AH -1391,C1CNCCNC1,pKAH2,6.28,40,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1391,,AH -1393,c1c[nH]cn1,pKAH1,6.953,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.20,20,"I=0.15, concentration constant",E3bg,Approximate,H40,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.6,2.0+0.5,"C=0.12, as nitrate, ""mixed"" constant",E3bg,Approximate,M33,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.1,25+0.5,"C=0.12, as nitrate, ""mixed"" constant",E3bg,Approximate,M33,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.12,27,"I=0.15(NaClO4), ""mixed"" constant",E3bg,Approximate,B110,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.63,0,"I=0.135, ""mixed"" constant",E3bg,Approximate,M45,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.09,25,"I=0.135, ""mixed"" constant",E3bg,Approximate,M45,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,6.92,35,"I=0.15, ""mixed"" constant",E3bg,Approximate,L35,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.5,4.5,"As nitrate, I=0.16, ""mixed"" constant",E3bg,Approximate,E6,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.11,23,"As nitrate, I=0.16, ""mixed"" constant",E3bg,Approximate,E6,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,6.92,23,"As nitrate, I=0.01",E3bg,Approximate,E6,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.31,15,"I=0.15, ""mixed' constant",E3bg,Approximate,T4,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.12,25,"I=0.15, ""mixed' constant",E3bg,Approximate,T4,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,6.93,35,"I=0.15, ""mixed' constant",E3bg,Approximate,T4,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH1,7.65,25,"In D2O, I=0.11, ""mixed"" constant, taking pH of 0.1 M NaCl, 0.01M DCl, in D2O as 1.70",E3bg,Approximate,L43,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1393,c1c[nH]cn1,pKAH2,14.52,25,"From hydrolytic equilibria, I=0.5(NaCl)",O7,Uncertain,W3,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1393,,AH -1394,CC(=O)OCCc1c[nH]cn1,pKAH1,6.97,26,"I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,B137,,,"imidazole, 4-(2-acetoxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1394,,AH -1394,CC(=O)OCCc1c[nH]cn1,pKAH1,6.06,78,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(2-acetoxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1394,,AH -1395,CC(=O)n1ccnc1,pKAH1,3.6,25,"I=0.2(NaCl), from rate of hydrolysis versus pH",Kin,Uncertain,J8,,,"imidazole, N-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1395,,AH -1397,NCc1c[nH]cn1,pKAH1,9.37,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1397,,AH -1397,NCc1c[nH]cn1,pKAH2,4.71,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1397,,AH -1399,NC(=O)c1c[nH]cn1,pKAH1,3.7,,No details,O,Uncertain,R29,,,"imidazole, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1399,,AH -1399,NC(=O)c1c[nH]cn1,pKAH2,11.8,,No details,O,Uncertain,R29,,,"imidazole, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1399,,AH -1400,NC(=O)CCCc1c[nH]cn1,pKAH1,6.52,78,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-carbamoylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1400,,AH -1401,Cn1cnc(Cl)c1,pKAH1,6.23,25,,C1,Uncertain,D22,,,"imidazole, 4-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1401,,AH -1404,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,pKAH1,5.90,25,"Self buffers, I<10-4",O5,Approximate,W4,,,"imidazole, 4,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1404,,AH -1404,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,pKAH2,12.80,25,From hydrolytic equilibria,"O7, R4",Uncertain,W4,,,"imidazole, 4,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1404,,AH -1405,CCn1ccnc1,pKAH1,7.30,25,,C1,Uncertain,D22,,,"imidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1405,,AH -1406,CCc1ncc[nH]1,pKAH1,8.00,25,,C1,Uncertain,D22,,,"imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1406,,AH -1408,c1c[nH]c(-c2ncc[nH]2)n1,pKAH1,4.53,25,Estimated from results in 50% dioxan,E3bg,Uncertain,H56,,,"imidazole, 2-(2-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1408,,AH -1409,COC(=O)CCCc1c[nH]cn1,pKAH1,7.3,26,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1409,,AH -1409,COC(=O)CCCc1c[nH]cn1,pKAH1,6.82,60,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1409,,AH -1409,COC(=O)CCCc1c[nH]cn1,pKAH1,6.48,78,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1409,,AH -1410,Cn1ccnc1,pKAH1,6.95,25,C=0.02,E3bg,Approximate,B49,,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1410,,AH -1410,Cn1ccnc1,pKAH1,7.2,25,"C=0.09, as nitrate, I=0.12, “mixed” constant",E3dh,Approximate,L44,,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1410,,AH -1411,Cc1ncc[nH]1,pKAH1,7.851,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,,,"imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1411,,AH -1413,Cn1cnc([N+](=O)[O-])c1,pKAH1,-0.53,~20,In aqueous HCl and HClO4 solutions,O6,Uncertain,G57,,,"imidazole, 1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1413,,AH -1414,Cn1cncc1[N+](=O)[O-],pKAH1,2.13,25,"In mono-, di and tri-chloroacetate buffers",O5,Approximate,G57,,,"imidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1414,,AH -1415,Cn1cnc(-c2ccccc2)c1,pKAH1,5.78,25,,E3bg,Approximate,R19,,,"imidazole, 1-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1415,,AH -1418,c1ccc(-c2ncc[nH]2)cc1,pKAH1,6.402,25,"(c), I=0.03 to 0.055","E3bh, R4",Reliable,K32,,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1418,,AH -1418,c1ccc(-c2ncc[nH]2)cc1,pKAH1,6.48,25,"Self-buffers, I<10-4",O5,Approximate,W4,,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1418,,AH -1418,c1ccc(-c2ncc[nH]2)cc1,pKAH2,13.32,25,"C=0.1, from hydrolytic equilibria",O7,Uncertain,W4,,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1418,,AH -1420,c1ccc(-c2c[nH]cn2)nc1,pKAH1,5.42,25,"C=0.002, I=0.01(NaClO4)",E3bg,Approximate,H56,,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1420,,AH -1421,Cc1nc(C)c(C)[nH]1,pKAH1,8.92,25,"Estimated from results at 30 deg. C, I=0.2, 23.3 deg. C, ethanol, given in ref. C51",,Uncertain,N30,,,"imidazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1421,,AH -1422,Cn1c[n+](C)cc1CC(N)C(=O)O.[Cl-],pKAH1,~2,,"I=0.1(KCl), “mixed” constants",E,Uncertain,C50,,,"1,3-Dimethyl-4-(β-carboxyl-β-aminoethyl)-imidazolium chloride","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1422,,AH -1422,Cn1c[n+](C)cc1CC(N)C(=O)O.[Cl-],pKAH2,7.95,,"I=0.1(KCl), “mixed” constants",E,Uncertain,C50,,,"1,3-Dimethyl-4-(β-carboxyl-β-aminoethyl)-imidazolium chloride","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1422,,AH -1422,Cn1c[n+](C)cc1CC(N)C(=O)O.[Cl-],pKAH3,>10.5,,"I=0.1(KCl), “mixed” constants",E,Uncertain,C50,,,"1,3-Dimethyl-4-(β-carboxyl-β-aminoethyl)-imidazolium chloride","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1422,,AH -1423,CN1CC(=O)NC1=N,pKAH1,4.80,25,C=0.02,E3bh,Approximate,F2,,"- Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1423,,AH -1423,CN1CC(=O)NC1=N,pKAH1,4.87,15,C=0.02,E3bh,Approximate,C7,,"- Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1423,,AH -1423,CN1CC(=O)NC1=N,pKAH1,4.69,25,C=0.1,E3bh,Approximate,C7,,"- Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1423,,AH -1423,CN1CC(=O)NC1=N,pKAH1,4.68,30,C=0.02,E3bh,Approximate,C7,,"- Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1423,,AH -1423,CN1CC(=O)NC1=N,pKAH1,5.176,0,C=0.02,,,D8,,"- Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1423,,AH -1423,CN1CC(=O)NC1=N,pKAH1,4.828,25,C=0.02,,,D8,,"- Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1423,,AH -1423,CN1CC(=O)NC1=N,pKAH1,4.9,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,"- Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1423,,AH -1424,N=C1NCC(=O)N1,pKAH1,4.76,25,C=0.02,E3bh,Approximate,F2,,,"imidazolidine, 2-imino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1424,,AH -1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH1,11.09,0,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1426,,AH -1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH2,2.37,0,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1426,,AH -1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH1,10.13,25,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1426,,AH -1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH2,2.45,25,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1426,,AH -1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH1,9.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1426,,AH -1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH1,10.06,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1426,,AH -1429,c1ccc(C(C2=NCCN2)c2ccccc2)cc1,pKAH1,9.78,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-diphenylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1429,,AH -1431,Oc1ccccc1C1=NCCN1,pKAH1,<1,20,,E3bg,Uncertain,A52,,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1431,,AH -1431,Oc1ccccc1C1=NCCN1,pKAH2,6.63,20 (assumed),,E3bg,Uncertain,A52,,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1431,,AH -1431,Oc1ccccc1C1=NCCN1,pKAH3,12.58,20 (assumed),,E3bg,Approximate,A52,,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1431,,AH -1434,c1cnoc1,pKAH1,1.3,25,,E,Uncertain,S64,,,Isoxazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1434,,AH -1435,Cc1cc(C)on1,pKAH1,-2,25,,Solubility,Very uncertain,S64,,,"isoxazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1435,,AH -1436,Cc1cnoc1C,pKAH1,0,25,,Solubility,Very uncertain,S64,,,"isoxazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1436,,AH -1437,Cc1ccon1,pKAH1,-1,25,,Solubility,Very uncertain,S64,,,"isoxazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1437,,AH -1438,Cc1ccno1,pKAH1,2.3,25,,E,Uncertain,S64,,,"isoxazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1438,,AH -1439,Cc1noc(C)c1C,pKAH1,-1,25,,Solubility,Very uncertain,S64,,,"isoxazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1439,,AH -1440,C1COCCN1,pKAH1,8.33,25,C=0.01,E3dg,Approximate,H4,,- Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1440,,AH -1440,C1COCCN1,pKAH1,8.39,25,"K~1, no hydrolysis correction",C1,Approximate,I2,,- Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1440,,AH -1440,C1COCCN1,pKAH1,8.5,,No details given,,Uncertain,M26,,- Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1440,,AH -1440,C1COCCN1,pKAH1,8.30,20,No details given,,Uncertain,H6,,- Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1440,,AH -1443,C=CCN1CCOCC1,pKAH1,7.02,25,C=0.01,E3dg,Approximate,H4,,,"morpholine, N-allyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1443,,AH -1449,N#CCN1CCOCC1,pKAH1,~2,,,,Very uncertain,M26,,,"morpholine, N-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1449,,AH -1453,CCC(C(=O)CCCN1CCOCC1)(c1ccccc1)c1ccccc1,pKAH1,7.17,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3,3-diphenyl-3-propylcarbonyl)propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1453,,AH -1454,CCN1CCOCC1,pKAH1,7.67,25,C=0.01,E3dg,Approximate,H4,,,"morpholine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1454,,AH -1459,CN1CCOCC1,pKAH1,7.38,25,C=0.01,E3dg,Approximate,H4,,,"morpholine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1459,,AH -1461,C1CN(CCN2CCOCC2)CCO1,pKAH1,6.65,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-morpholino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1461,,AH -1461,C1CN(CCN2CCOCC2)CCO1,pKAH2,3.63,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-morpholino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1461,,AH -1462,C(CN1CCOCC1)CN1CCOCC1,pKAH1,7.25,25,"C=0.005, correction for overlap not discussed",E3bg,Uncertain,G8,,,"morpholine, N-(3-morpholino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1462,,AH -1462,C(CN1CCOCC1)CN1CCOCC1,pKAH2,6.25,25,"C=0.005, correction for overlap not discussed",E3bg,Uncertain,G8,,,"morpholine, N-(3-morpholino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1462,,AH -1463,CN1CCCC(c2cccnc2)O1,pKAH1,4.21,24+2,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,"1,2-Oxazine, tetrahydro-2-methyl-6-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1463,,AH -1465,C1CNCCN1,pKAH1,9.82,20,"I=0.1 (NaNO3), ""mixed"" constants",E3bg,Approximate,S30,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH2,5.68,20,"I=0.1 (NaNO3), ""mixed"" constants",E3bg,Approximate,S30,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH1,9.81,25,"""Mixed"" constants",E3bg,Approximate,H5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH2,5.55,25,"""Mixed"" constants",E3bg,Approximate,H5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH1,9.83,23.5,I=0.01,O5,Approximate,P37,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH2,5.56,23.5,I=0.01,O5,Approximate,P37,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH1,10.12,10,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH2,5.85,10,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH1,9.89,20,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH2,5.63,20,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH1,9.68,30,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH2,5.54,30,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH1,9.48,40,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH2,5.37,40,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH1,10.05,15,"C=0.05, as dihydrochloride",O2,Uncertain,K47,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1465,C1CNCCN1,pKAH2,5.76,15,"C=0.05, as dihydrochloride",O2,Uncertain,K47,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1465,,AH -1466,CC(=O)N1CCNCC1,pKAH1,7.94,25,“Mixed” constant,E3dg,Approximate,H5,,,"piperazine, 1-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1466,,AH -1467,NCCN1CCNCC1,pKAH1,9.99,10,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1467,,AH -1467,NCCN1CCNCC1,pKAH2,8.87,10,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1467,,AH -1467,NCCN1CCNCC1,pKAH1,9.63,20,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1467,,AH -1467,NCCN1CCNCC1,pKAH2,8.51,20,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1467,,AH -1467,NCCN1CCNCC1,pKAH1,9.40,30,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1467,,AH -1467,NCCN1CCNCC1,pKAH2,8.37,30,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1467,,AH -1467,NCCN1CCNCC1,pKAH1,9.13,40,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1467,,AH -1467,NCCN1CCNCC1,pKAH2,8.06,40,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1467,,AH -1468,O=C(c1ccccc1)N1CCNCC1,pKAH1,7.75,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, 1-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1468,,AH -1468,O=C(c1ccccc1)N1CCNCC1,pKAH1,7.73,,No details,,Uncertain,H6,,,"piperazine, 1-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1468,,AH -1469,CN1CCN(C(=O)c2ccccc2)CC1,pKAH1,6.78,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-benzoyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1469,,AH -1470,CC(O)CN1CCN(CC(C)O)CC1,pKAH1,7.1,,No details,,Uncertain,B81,,,"piperazine, 1,4-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1470,,AH -1471,CN1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1,pKAH1,7.97,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-(4-bromobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1471,,AH -1472,CN1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1,pKAH1,8.10,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-(3-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1472,,AH -1473,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,pKAH1,8.15,25,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1473,,AH -1473,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,pKAH1,7.81,,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1473,,AH -1473,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,pKAH2,2.43,,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1473,,AH -1475,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,pKAH1,8.16,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-diphenylmethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1475,,AH -1476,CCOC(=O)N1CCNCC1,pKAH1,8.23,20.1,No details,,Uncertain,H6,,,"piperazine, 1-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1476,,AH -1476,CCOC(=O)N1CCNCC1,pKAH1,8.25,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, 1-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1476,,AH -1477,CCOC(=O)N1CCN(C)CC1,pKAH1,7.31,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1477,,AH -1478,C#CCN1CCN(C(=O)OCC)CC1,pKAH1,5.44,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-ethoxycarbonyl-4-propargyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1478,,AH -1479,CN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1,pKAH1,8.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,- For pKs of substituted N-methyl-N'-benzhydrylpiperazines in 50% methanol see ref. B8,"piperazine, 1-(4-fluorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1479,,AH -1480,Cc1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1,pKAH1,8.21,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-methyl-4-(4-methylbenzhydryl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1480,,AH -1481,CN1CCN(N=O)CC1,pKAH1,5.93,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-methyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1481,,AH -1483,c1cnccn1,pKAH1,0.65,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1483,,AH -1483,c1cnccn1,pKAH2,-5.78,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1483,,AH -1483,c1cnccn1,pKAH1,0.51,20,C=0.1,E3bg,Uncertain,A39,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1483,,AH -1483,c1cnccn1,pKAH1,1.1,25,C=2x10-4,O6,Uncertain,K13,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1483,,AH -1483,c1cnccn1,pKAH1,0.6,not_stated,In aq. HCl solutions,O6,,W28,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1483,,AH -1484,CC(=O)c1nccnc1N=CN,pKAH1,5.49,20,Neutral molecule slowly ring-closes to give 4-methylpteridine,E3bg,Approximate,P23,,,"pyrazine, 3-acetyl-2-aminomethyleneamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1484,,AH -1485,CNc1nc(C)c(C)nc1C(=N)N,pKAH1,9.43,20,C=0.005,E3bg,Approximate,B122,,,"pyrazine, 2-amidino-5,6-dimethyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1485,,AH -1486,CNc1nccnc1C(=N)N,pKAH1,8.96,20,C=0.005,E3bg,Approximate,B122,,,"pyrazine, 2-amidino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1486,,AH -1487,Nc1cnccn1,pKAH1,3.07,20,C=0.05,E3bg,Approximate,A39,,,"pyrazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1487,,AH -1487,Nc1cnccn1,pKAH1,2.93,25,C=0.01,E3bg,Approximate,C24,,,"pyrazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1487,,AH -1488,Nc1nccnc1C(=O)O,pKAH1,<1,,No details,O1,Uncertain,A19,,,"pyrazine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1488,,AH -1488,Nc1nccnc1C(=O)O,pKAH2,3.70,,No details,O1,Uncertain,A19,,,"pyrazine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1488,,AH -1489,Cc1nc(N)c(C(=O)O)nc1C,pKAH1,<1,20,C=0.005,O6,Uncertain,B122,,,"pyrazine, 2-amino-3-carboxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1489,,AH -1489,Cc1nc(N)c(C(=O)O)nc1C,pKAH2,4.48,20,C=0.005,E3bg,Approximate,B122,,,"pyrazine, 2-amino-3-carboxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1489,,AH -1490,NC=Nc1nccnc1C=O,pKAH1,5.15,20,Neutral molecule slowly ring-closes to give pteridine,E3bg,Approximate,P23,,,"pyrazine, 2-aminomethyleneamino-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1490,,AH -1490,NC=Nc1nccnc1C=O,pKAH1,5.3,20,Neutral molecule slowly ring-closes to give pteridine,O5,Uncertain,P23,,,"pyrazine, 2-aminomethyleneamino-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1490,,AH -1493,COC(=O)c1nccnc1C(=O)OC,pKAH1,< -2.0,not_stated,C=10-4,O,Uncertain,M30,,,"pyrazine, 2,3-bismethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1493,,AH -1494,NC(=O)c1cnccn1,pKAH1,-0.5,,No details,O,Uncertain,R29,,,"pyrazine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1494,,AH -1495,CNc1nc(C)c(C)nc1C(N)=O,pKAH1,2.68,20,C=0.0025,E3bg,Approximate,B122,,,"pyrazine, 2-carbamoyl-5,6-dimethyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1495,,AH -1496,CNc1nccnc1C(N)=O,pKAH1,2.09,20,C=0.005,E3bg,Uncertain,B122,,,"pyrazine, 2-carbamoyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1496,,AH -1497,O=C(O)c1nccnc1C(=O)O,pKAH1,< -2.0,not_stated,C=10-4,O,Uncertain,M30,,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1497,,AH -1497,O=C(O)c1nccnc1C(=O)O,pKAH2,0.9,not_stated,C=10-4,O,Uncertain,M30,,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1497,,AH -1497,O=C(O)c1nccnc1C(=O)O,pKAH3,3.57,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1497,,AH -1498,Cn1ccncc1=O,pKAH1,-0.04,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyrazine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1498,,AH -1500,Cc1cnc(C)cn1,pKAH1,1.85,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1500,,AH -1500,Cc1cnc(C)cn1,pKAH2,-4.60,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1500,,AH -1500,Cc1cnc(C)cn1,pKAH1,1.97,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1500,,AH -1500,Cc1cnc(C)cn1,pKAH1,2.1,25,C=2x10-4,O6,Uncertain,K13,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1500,,AH -1500,Cc1cnc(C)cn1,pKAH1,1.9,not_stated,In aq. HCl solutions,O6,Uncertain,W28,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1500,,AH -1501,Cc1cncc(C)n1,pKAH1,1.90,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1501,,AH -1501,Cc1cncc(C)n1,pKAH2,-4.57,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1501,,AH -1501,Cc1cncc(C)n1,pKAH1,2.5,25,C=2x10-4,O6,Uncertain,K13,,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1501,,AH -1502,CN(C)c1cnccn1,pKAH1,3.24,25,C=0.01,E3bg,Approximate,C24,,,"pyrazine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1502,,AH -1503,CNc1nccnc1-c1nc(C)cc(C)n1,pKAH1,2.90,20,C=0.01,E3bg,Approximate,B122,,,"pyrazine, 2-(4,6-dimethylpyrimidin-2-yl)-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1503,,AH -1504,Oc1cnccn1,pKAH1,-0.1,20,"C=5x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyrazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1504,,AH -1504,Oc1cnccn1,pKAH2,8.25,20,"C=5x10-4, in aq. H2SO4 solutions",E3bg,Approximate,A32,,,"pyrazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1504,,AH -1505,CC(C)Cc1cnc(CC(C)C)c(O)n1,pKAH1,1.7,not_stated,In aq. HCl solutions,O6,Uncertain,W28,,,"pyrazine, 2-hydroxy-3,6-di-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1505,,AH -1506,Sc1cnccn1,pKAH1,-0.73,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1506,,AH -1506,Sc1cnccn1,pKAH2,6.34,20,C=0.005,E3bg,Approximate,A29,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1506,,AH -1506,Sc1cnccn1,pKAH1,-0.24,room_temp.,C=5x10-5,O6,Uncertain,C24,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1506,,AH -1506,Sc1cnccn1,pKAH2,6.75,25,"C=0.01, in 50% ethanol",E3bg,Uncertain,C24,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1506,,AH -1507,COc1cnccn1,pKAH1,0.75,20,C=0.05,E3bg,Uncertain,A50,,,"pyrazine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1507,,AH -1508,Cc1cnccn1,pKAH1,1.45,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1508,,AH -1508,Cc1cnccn1,pKAH2,-5.25,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1508,,AH -1508,Cc1cnccn1,pKAH1,1.47,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1508,,AH -1508,Cc1cnccn1,pKAH1,1.5,25,C=2x10-4,O6,Uncertain,K13,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1508,,AH -1508,Cc1cnccn1,pKAH1,1.4,not_stated,In aq. HCl solutions,O6,Uncertain,W28,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1508,,AH -1509,CNc1cnccn1,pKAH1,3.39,25,C=0.01,E3bg,Approximate,C24,,,"pyrazine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1509,,AH -1510,CSc1cnccn1,pKAH1,0.48,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrazine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1510,,AH -1510,CSc1cnccn1,pKAH1,0.55,room_temp.,C=5x10-5,O6,Uncertain,C24,,,"pyrazine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1510,,AH -1515,Cc1nc(C)c(C)nc1C,pKAH1,3.55,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1515,,AH -1515,Cc1nc(C)c(C)nc1C,pKAH2,-2.70,27+2,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1515,,AH -1515,Cc1nc(C)c(C)nc1C,pKAH1,2.8,25,"C=6x10-5, in aq. H2SO4 solutions",,Uncertain,K13,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1515,,AH -1515,Cc1nc(C)c(C)nc1C,pKAH1,3.7,not_stated,0.002M acetate buffer,O5,Uncertain,W28,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1515,,AH -1515,Cc1nc(C)c(C)nc1C,pKAH1,3.6,25+0.5,0.002M acetate buffer,Polarographic,Uncertain,W28,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1515,,AH -1516,Cc1cnc(C)c(C)n1,pKAH1,2.8,27,Predicted from plot of pK versus number of methyl groups,,Uncertain,C25,,,"pyrazine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1516,,AH -1516,Cc1cnc(C)c(C)n1,pKAH2,-3.5,27,Predicted from plot of pK versus number of methyl groups,,Uncertain,C25,,,"pyrazine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1516,,AH -1517,c1cn[nH]c1,pKAH1,2.48,25,From rate of hydrolysis of ethyl formate,Kin,Uncertain,D22,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1517,,AH -1521,NC1=NN(c2ccccc2)C(=O)C1,pKAH1,1.2,,,,,V6,,,"pyrazole, 3-amino-4,5-dihydro-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1521,,AH -1523,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,5.04,18,C=0.01 to 0.04,"E3dh, R4",Approximate,K53,,,"pyrazole, 2,3-dihydro-4-dimethylamino-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1523,,AH -1524,Cc1cc(=O)n(-c2ccccc2)n1C,pKAH1,1.45,25,No details,C1,Approximate,B79,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1524,,AH -1524,Cc1cc(=O)n(-c2ccccc2)n1C,pKAH1,1.46,25,No details,,Uncertain,H10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1524,,AH -1524,Cc1cc(=O)n(-c2ccccc2)n1C,pKB,11.2,not_stated,Estimated from titration in glacial acetic acid,E3bg,Uncertain,V7,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1524,,B -1524,Cc1cc(=O)n(-c2ccccc2)n1C,pKAH1,1.1,,No details,O5,Uncertain,R31,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1524,,AH -1527,Cc1ccn(C)n1,pKAH1,3.11,25,,Solubility,Uncertain,D22,,,"pyrazole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1527,,AH -1528,Cc1cc(C)[nH]n1,pKAH1,4.38,25,,Solubility,Uncertain,D22,,,"pyrazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1528,,AH -1529,Cn1cccn1,pKAH1,2.04,25,From rate of hydrolysis of ethyl formate,Kin,Uncertain,D22,,,"pyrazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1529,,AH -1532,c1ccnnc1,pKAH1,2.24,20,C=0.1,E3bg,Approximate,A39,,,Pyridazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1532,,AH -1532,c1ccnnc1,pKAH1,2.96,20.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,Pyridazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1532,,AH -1533,Nc1cccnn1,pKAH1,5.19,20,No details,,Uncertain,A39,,,"pyridazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1533,,AH -1534,Nc1ccnnc1,pKAH1,6.65,20,C=0.02,E3bg,Approximate,A14,,,"pyridazine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1534,,AH -1535,Cc1ccc(N)nn1,pKAH1,5.29,20,C=0.01,E3bg,Approximate,M32,,,"pyridazine, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1535,,AH -1536,CCCCc1cccnn1,pKAH1,3.49,18,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1536,,AH -1537,NC(=O)c1cccnn1,pKAH1,1.0,,No details,O,Uncertain,R29,,,"pyridazine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1537,,AH -1538,NC(=O)c1ccnnc1,pKAH1,1.0,,No details,O,Uncertain,R29,,,"pyridazine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1538,,AH -1539,Cn1ccc(=O)cn1,pKAH1,1.02,20,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyridazine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1539,,AH -1539,Cn1ccc(=O)cn1,pKAH1,1.1,,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,E17,,,"pyridazine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1539,,AH -1540,Cn1ncccc1=O,pKAH1,-2.1,20,"C=1.4x10-4, unstable in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1540,,AH -1543,Oc1ccc(O)nn1,pKAH1,-2.2,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1543,,AH -1543,Oc1ccc(O)nn1,pKAH2,5.71,20 (assumed),C=0.02,E3bg,Approximate,A50,,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1543,,AH -1543,Oc1ccc(O)nn1,pKAH3,~13,20 (assumed),C=0.02,E3bg,Uncertain,A50,,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1543,,AH -1544,COc1ccc(OC)nn1,pKAH1,1.61,20,C=0.02,E3bg,Uncertain,A50,,,"pyridazine, 3,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1544,,AH -1545,Cc1ccnnc1C,pKAH1,4.10,16,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1545,,AH -1546,Cc1cnnc(C)c1,pKAH1,4.11,17.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1546,,AH -1547,Cc1ccc(C)nn1,pKAH1,3.99,16.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1547,,AH -1548,Cc1cnncc1C,pKAH1,4.13,16,"C=0.002, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1548,,AH -1549,CCc1cccnn1,pKAH1,3.58,16.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1549,,AH -1550,CCc1cc(C)nnc1C,pKAH1,4.73,17.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-ethyl-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1550,,AH -1551,CCc1ccc(C)nn1,pKAH1,4.17,20,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1551,,AH -1552,CCc1ccnnc1C,pKAH1,4.03,20.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1552,,AH -1553,CCc1cnnc(C)c1,pKAH1,4.17,17,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1553,,AH -1556,Oc1ccnnc1,pKAH1,1.07,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"pyridazine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1556,,AH -1556,Oc1ccnnc1,pKAH2,8.72,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1556,,AH -1557,Sc1cccnn1,pKAH1,-2.68,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1557,,AH -1557,Sc1cccnn1,pKAH2,8.32,20,C=0.005,E3bg,Approximate,A29,,,"pyridazine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1557,,AH -1558,Sc1ccnnc1,pKAH1,-0.75,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1558,,AH -1558,Sc1ccnnc1,pKAH2,6.55,20,C=0.001,E3bg,Approximate,A29,,,"pyridazine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1558,,AH -1559,COc1cccnn1,pKAH1,2.48,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1559,,AH -1560,COc1ccnnc1,pKAH1,3.66,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1560,,AH -1561,Cc1cccnn1,pKAH1,3.46,16.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1561,,AH -1562,Cc1ccnnc1,pKAH1,2.92,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyridazine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1562,,AH -1562,Cc1ccnnc1,pKAH1,3.53,16.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1562,,AH -1563,CCCc1ccc(C)nn1,pKAH1,4.25,17.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-methyl-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1563,,AH -1564,CSc1cccnn1,pKAH1,2.26,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyridazine, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1564,,AH -1565,CSc1ccnnc1,pKAH1,3.24,20,C=0.005,E3bg,Approximate,A29,,,"pyridazine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1565,,AH -1566,CCCCCc1cccnn1,pKAH1,3.70,19,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-n-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1566,,AH -1567,CCCc1cccnn1,pKAH1,3.59,16.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1567,,AH -1569,Cc1nnc(C)c(C)c1C,pKAH1,5.36,16.5,C=0.001,E3d,Uncertain,L29,,,"pyridazine, 3,4,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1569,,AH -1570,Cc1cc(C)c(C)nn1,pKAH1,4.81,16,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1570,,AH -1574,c1cncnc1,pKAH1,1.23,20,C=0.07,E3bg,Uncertain,A39,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1574,,AH -1574,c1cncnc1,pKAH1,1.31,,No details,E3b,Uncertain,B76,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1574,,AH -1574,c1cncnc1,pKAH2,-6.3,20,In aq. H2SO4 solutions,O6,Uncertain,A52,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1574,,AH -1575,Nc1ncccn1,pKAH1,3.45,20,C=0.1,E3bg,Approximate,A39,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1575,,AH -1576,Nc1ccncn1,pKAH1,5.69,20,C=0.005,E3bg,Approximate,A39,,,"pyrimidine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1576,,AH -1577,Nc1cncnc1,pKAH1,2.51,25,C=0.1,E3bg,Approximate,W27,,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1577,,AH -1577,Nc1cncnc1,pKAH1,2.53,40,C=0.1,E3bg,Approximate,W27,,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1577,,AH -1577,Nc1cncnc1,pKAH1,2.83,20,No details,,Uncertain,A39,,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1577,,AH -1578,Cc1ncc(CN)c(N)n1,pKAH1,7.1,,No details,,Uncertain,K56,,,"pyrimidine, 4-amino-5-aminomethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1578,,AH -1578,Cc1ncc(CN)c(N)n1,pKAH2,4.0,,No details,,Uncertain,K56,,,"pyrimidine, 4-amino-5-aminomethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1578,,AH -1579,Nc1ncc(Br)cn1,pKAH1,1.95,20,C=1.7x10-4,O6,Approximate,B118,,,"pyrimidine, 2-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1579,,AH -1580,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,pKAH1,3.05,Room,C=0.004,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1580,,AH -1580,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,pKAH2,4.48,Room,C=0.004,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1580,,AH -1581,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1,pKAH1,9.85,Room,C=0.005,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1581,,AH -1581,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1,pKAH1,9.77,Room,C=0.005,O5,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1581,,AH -1582,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,pKAH1,3.60,Room,C=0.002,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1582,,AH -1582,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,pKAH2,7.33,Room,C=0.002,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1582,,AH -1584,Nc1ncncc1NCC(=O)O,pKAH1,2.99,20,C=0.01,E3bg,Approximate,A32,,,"pyrimidine, 4-amino-5-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1584,,AH -1584,Nc1ncncc1NCC(=O)O,pKAH2,6.70,20,C=0.01,E3bg,Approximate,A32,,,"pyrimidine, 4-amino-5-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1584,,AH -1585,Nc1cncnc1NCC(=O)O,pKAH1,2.9,20,"C=0.03, pk1 uncert. because of tendency to ring-closure",E3bg,Uncertain,A19,,,"pyrimidine, 5-amino-4-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1585,,AH -1585,Nc1cncnc1NCC(=O)O,pKAH2,6.59,20,C=0.03,E3bg,Approximate,A19,,,"pyrimidine, 5-amino-4-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1585,,AH -1586,Nc1cc(Cl)ncn1,pKAH1,2.10,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1586,,AH -1587,Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1,pKAH1,6.6,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 4-amino-2-(4-chloroanilino)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1587,,AH -1588,CNc1nc(N)cc(Cl)n1,pKAH1,3.79,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 4-amino-6-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1588,,AH -1589,Cn1c(N)nc(Cl)cc1=N,pKAH1,9.87,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2-amino-4-chloro-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1589,,AH -1590,CCOC(=O)CNc1nc(Cl)ncc1N,pKAH1,2.61,20,C=0.0025,E3bg,Approximate,C34,,,"pyrimidine, 5-amino-2-chloro-4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1590,,AH -1590,CCOC(=O)CNc1nc(Cl)ncc1N,pKAH1,2.57,20,In aq. HCl solutions,O6,Approximate,C34,,,"pyrimidine, 5-amino-2-chloro-4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1590,,AH -1591,CCN(CC)CCNc1nc(N)nc(C)c1C,pKAH1,9.7,25,I variable,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1591,,AH -1591,CCN(CC)CCNc1nc(N)nc(C)c1C,pKAH2,7.9,25,I variable,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1591,,AH -1592,CCN(CC)CCNc1cc(C)nc(N)n1,pKAH1,9.55,25,I~0.01,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1592,,AH -1592,CCN(CC)CCNc1cc(C)nc(N)n1,pKAH2,7.5,25,I~0.01,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1592,,AH -1592,CCN(CC)CCNc1cc(C)nc(N)n1,pKAH2,7.7,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1592,,AH -1594,Cc1cn(C)c(=O)nc1N,pKAH1,4.69,not_stated,In 0.025M acetate buffers,O5,Uncertain,F32,,,"pyrimidine, 4-amino-1,2-dihydro-1,5-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1594,,AH -1595,Cn1ccc(=N)nc1N,pKAH1,12.9,10.5,C=7x10-5,O7,Uncertain,B124,,,"pyrimidine, 2-amino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1595,,AH -1596,Cn1cnc(N)cc1=N,pKAH1,11.94,20,"C=0.01, as hydrochloride",E3bg,Approximate,B122,,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1596,,AH -1597,Cn1cnc(=N)c(N)c1,pKAH1,>=12.43,20,C=0.05,E3bg,Uncertain,B124,,,"pyrimidine, 5-amino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1597,,AH -1598,CSc1cc(=N)nc(N)n1C,pKAH1,>=11.9,20,C=0.1,E3bg,Uncertain,B124,,,"pyrimidine, 2-amino-1,4-dihydro-4-imino-1-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1598,,AH -1599,CSc1cc(=N)n(C)c(N)n1,pKAH1,>=11.2,20,C=0.02,E3bg,Uncertain,B124,,,"pyrimidine, 2-amino-3,4-dihydro-4-imino-3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1599,,AH -1600,CSc1nc(=N)c(N)cn1C,pKAH1,>=12.53,20,C=0.05,E3bg,Uncertain,B124,,,"pyrimidine, 5-amino-1,4-dihydro-4-imino-1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1600,,AH -1601,Cn1cc([N+](=O)[O-])c(N)nc1=O,pKAH1,1.35,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1601,,AH -1601,Cn1cc([N+](=O)[O-])c(N)nc1=O,pKAH2,10.55,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1601,,AH -1602,Cn1ccc(N)nc1=O,pKAH1,4.57,,No details,,Uncertain,K12,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1602,,AH -1602,Cn1ccc(N)nc1=O,pKAH1,4.48,not_stated,In 0.025M acetate buffers,O5,Uncertain,F30,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1602,,AH -1603,Cn1cnc(N)cc1=O,pKAH1,0.98,20,,E3bg,Uncertain,B117,,,"pyrimidine, 4-amino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1603,,AH -1604,Cn1c(N)ccnc1=O,pKAH1,7.4,25,"I=0.1, ""mixed"" constant",O5,Uncertain,B109,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1604,,AH -1606,Cc1cc(C)nc(N)n1,pKAH1,4.82,20,C=0.006,E3bg,Approximate,A39,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1606,,AH -1606,Cc1cc(C)nc(N)n1,pKAH1,4.95,25,I=0.005,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1606,,AH -1606,Cc1cc(C)nc(N)n1,pKAH1,5.0,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1606,,AH -1607,CN(C)c1ccnc(N)n1,pKAH1,7.94,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 2-amino-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1607,,AH -1608,CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1N,pKAH1,6.12,Room,C=0.001,E3bg,Uncertain,C26,,,"pyrimidine, 5-amino-2-dimethylamino-4-ethoxycarbonyl-6-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1608,,AH -1609,Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1,pKAH1,3.74,20,In formate and acetate buffers,O5,Approximate,B115,,,"pyrimidine, 2-amino-4,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1609,,AH -1610,CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1N,pKAH1,4.58,Room,C=0.001,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-2-ethoxy-4-ethoxycarbonyl-6-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1610,,AH -1611,Nc1nc(O)ncc1F,pKAH1,2.90,not_stated,In aq. HCl solutions,O5,Uncertain,W17,,"- For pKs of hydroxyderivatives of 2- and 4-aminopyrimidines in 50% ethanol, see ref. D18","pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1611,,AH -1612,Nc1nccc(O)n1,pKAH1,3.96,20,"C=0.08, as hydrochloride",O5,Approximate,B124,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1612,,AH -1612,Nc1nccc(O)n1,pKAH2,9.63,20,"C=0.08, as hydrochloride",O5,Approximate,B124,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1612,,AH -1612,Nc1nccc(O)n1,pKAH1,3.91,25,"C=0.08, as hydrochloride",E3bh,Approximate,L25,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1612,,AH -1612,Nc1nccc(O)n1,pKAH2,9.54,25,"C=0.08, as hydrochloride",E3bh,Approximate,L25,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1612,,AH -1613,Nc1ccnc(O)n1,pKAH1,4.38,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1613,,AH -1613,Nc1ccnc(O)n1,pKAH2,12.2,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1613,,AH -1613,Nc1ccnc(O)n1,pKAH1,4.60,25,Concentration not stated,E3bh,Uncertain,L25,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1613,,AH -1613,Nc1ccnc(O)n1,pKAH2,12.16,25,Concentration not stated,E3bh,Uncertain,L25,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1613,,AH -1613,Nc1ccnc(O)n1,pKAH1,4.57,not_stated,Acetate buffers,O5,Uncertain,W17,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1613,,AH -1614,Nc1cc(O)ncn1,pKAH1,1.36,20,C=0.05,E3bg,Uncertain,B117,,,"pyrimidine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1614,,AH -1614,Nc1cc(O)ncn1,pKAH2,10.08,20,C=0.01,E3bg,Approximate,B117,,,"pyrimidine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1614,,AH -1615,Nc1ncncc1NC(=O)CO,pKAH1,~6,,No details,,Uncertain,A19,,,"pyrimidine, 4-amino-5-hydroxyacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1615,,AH -1616,Cc1cnc(O)nc1N,pKAH1,4.6,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1616,,AH -1616,Cc1cnc(O)nc1N,pKAH2,12.4,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1616,,AH -1617,CNc1nc(N)cc(O)n1,pKAH1,3.20,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-amino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1617,,AH -1617,CNc1nc(N)cc(O)n1,pKAH2,11.06,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-amino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1617,,AH -1618,Nc1nc(O)ncc1[N+](=O)[O-],pKAH1,<3,20,C=0.001,E3bg,Uncertain,B114,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1618,,AH -1618,Nc1nc(O)ncc1[N+](=O)[O-],pKAH2,7.40,20,C=0.001,E3bg,Approximate,B114,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1618,,AH -1620,Nc1ccnc(S)n1,pKAH1,3.29,20,C=0.01,E3bg,Approximate,B114,,,"pyrimidine, 4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1620,,AH -1620,Nc1ccnc(S)n1,pKAH2,10.66,20,C=0.01,E3bg,Approximate,B114,,,"pyrimidine, 4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1620,,AH -1621,COc1nccc(N)n1,pKAH1,5.3,not_stated,0.025M acetate buffers,O5,Uncertain,S43,,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1621,,AH -1622,COc1cc(N)ncn1,pKAH1,4.00,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1622,,AH -1623,Cc1ccnc(N)n1,pKAH1,4.11,20,C=0.017,E3bg,Approximate,A39,,,"pyrimidine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1623,,AH -1623,Cc1ccnc(N)n1,pKAH1,4.16,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1623,,AH -1624,Cc1cc(N)ncn1,pKAH1,6.16,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1624,,AH -1625,Cc1ncncc1N,pKAH1,3.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 5-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1625,,AH -1626,CNc1nccc(N)n1,pKAH1,7.53,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 4-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1626,,AH -1627,CNc1cc(N)ncn1,pKAH1,6.30,20,C=0.005,E3bg,Approximate,B122,,,"pyrimidine, 4-amino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1627,,AH -1628,CNc1ncnc(N)c1[N+](=O)[O-],pKAH1,2.73,20,C=2.5x10-5,O5,Approximate,B122,,,"pyrimidine, 4-amino-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1628,,AH -1629,Nc1ncc([N+](=O)[O-])cn1,pKAH1,0.35,20,,O6,Approximate,B118,,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1629,,AH -1631,NC1=NCCCN1,pKAH1,14.11,20,"C=8x10-4, as sulphate, aq. KOH solutions -fBH+ taken equal to f+/-(KOH), neutral molecule unstable",O7,Uncertain,E30,,,"pyrimidine, 2-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1631,,AH -1632,Nc1ncncc1NC(=O)C(F)(F)F,pKAH1,3.91,20,C=0.005,E3bg,Approximate,A25,,,"pyrimidine, 4-amino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1632,,AH -1633,c1ccc(CC2=NCCCN2)cc1,pKAH1,13.01,20,"C=4x10-4, fBH+ taken equal f+/-(KOH)",O7,Uncertain,E30,,,"pyrimidine, 2-benzyl-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1633,,AH -1634,CN(C)c1cc(N(C)C)ncn1,pKAH1,6.34,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1634,,AH -1635,CNc1cncnc1NC,pKAH1,6.77,20,C=0.005,E3bg,Approximate,A25,,,"pyrimidine, 4,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1635,,AH -1636,CNc1cc(NC)ncn1,pKAH1,6.32,20,C=0.05,E3bg,Approximate,B117,,,"pyrimidine, 4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1636,,AH -1637,Cn1cc(Br)c(O)nc1=O,pKAH1,-6.60,24+1,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1637,,AH -1637,Cn1cc(Br)c(O)nc1=O,pKAH2,7.84,24+1,In aq. H2SO4 solutions,E3bg,Approximate,K6,,,"pyrimidine, 5-bromo-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1637,,AH -1638,Cn1cc(Br)cnc1=N,pKAH1,9.91,20,"C=5x10-5, rapid flow technique",O5,Approximate,B118,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1638,,AH -1639,COc1nc(=O)n(C)cc1Br,pKAH1,-3.32,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-1,2-dihydro-4-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1639,,AH -1640,CNC1N=CC(Br)=CN1C,pKAH1,10.65,20,,E3bg,Approximate,B118,,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1640,,AH -1641,Oc1ncc(Br)c(O)n1,pKAH1,-7.25,24+1,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1641,,AH -1641,Oc1ncc(Br)c(O)n1,pKAH2,7.83,24+1,In aq. H2SO4 solutions,E3bg,Approximate,K6,,,"pyrimidine, 5-bromo-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1641,,AH -1642,CNc1ncc(Br)cn1,pKAH1,2.09,20,C=1.6x10-4,O6,Approximate,B118,,,"pyrimidine, 5-bromo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1642,,AH -1643,Cn1cc(Br)c(=O)n(C)c1=O,pKAH1,-6.44,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1643,,AH -1644,CCCCNc1ncccn1,pKAH1,4.14,20,C=0.002,E3bg,Approximate,B118,,,"pyrimidine, 2-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1644,,AH -1645,CCCCNc1ccnc(O)n1,pKAH1,4.67,20,C=0.005,E3bg,Approximate,B114,,,"pyrimidine, 4-butylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1645,,AH -1645,CCCCNc1ccnc(O)n1,pKAH2,> 13,20,C=0.02,E3bg,Uncertain,B114,,,"pyrimidine, 4-butylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1645,,AH -1646,CCCCNc1ccnc(S)n1,pKAH1,3.2,20,C=0.005,E3bg,Uncertain,B114,,,"pyrimidine, 4-butylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1646,,AH -1646,CCCCNc1ccnc(S)n1,pKAH2,11.15,20,C=0.0025,E3bg,Approximate,B114,,,"pyrimidine, 4-butylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1646,,AH -1647,CCCCn1cccnc1=N,pKAH1,10.91,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 1-n-butyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1647,,AH -1648,O=C(O)c1ncccn1,pKAH1,-1.13,not_stated,C=10-4,O,Uncertain,M30,,,"pyrimidine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1648,,AH -1648,O=C(O)c1ncccn1,pKAH2,2.85,not_stated (assumed),C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrimidine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1648,,AH -1649,O=C(O)c1cc(O)ncn1,pKAH1,2.8,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-carboxy-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1649,,AH -1649,O=C(O)c1cc(O)ncn1,pKAH2,8.4,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-carboxy-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1649,,AH -1650,Clc1ncccn1,pKAH1,<1,,No details,E3b,Uncertain,B76,,,"pyrimidine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1650,,AH -1655,CNc1ccnc(Cl)n1,pKAH1,2.80,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2-chloro-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1655,,AH -1656,CNc1nccc(Cl)n1,pKAH1,2.59,20,C=0.02,E3bg,Approximate,B124,,,"pyrimidine, 4-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1656,,AH -1657,CN(C)c1cc(Cl)ncn1,pKAH1,2.42,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-chloro-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1657,,AH -1658,CNc1cc(Cl)ncn1,pKAH1,2.24,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1658,,AH -1660,Nc1ccnc(N)n1,pKAH1,7.23,20,C=0.006,E3bg,Approximate,A39,,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1660,,AH -1661,Nc1cnc(N)nc1,pKAH1,3.93,20,C=8x10-4,O5,Approximate,B118,,,"pyrimidine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1661,,AH -1661,Nc1cnc(N)nc1,pKAH2,0.99,20 (assumed),C=8x10-4,O6,Approximate,B118,,,"pyrimidine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1661,,AH -1662,Nc1cncnc1N,pKAH1,6.00,20,C=0.01,E3bg,Approximate,A19,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1662,,AH -1662,Nc1cncnc1N,pKAH2,<0,20,C=1.0,E3bg,Uncertain,A19,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1662,,AH -1663,Nc1cc(N)ncn1,pKAH1,5.99,20,C=0.002,E3bg,Approximate,B117,,,"pyrimidine, 4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1663,,AH -1664,Nc1ncnc(N)c1Br,pKAH1,4.20,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4,6-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1664,,AH -1665,Nc1cc(Cl)nc(N)n1,pKAH1,3.55,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1665,,AH -1666,Nc1cnc(Cl)nc1N,pKAH1,2.63,20,C=0.02,E3bg,Approximate,C34,,,"pyrimidine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1666,,AH -1667,CCOC(=O)c1nc(Cl)nc(N)c1N,pKAH1,1.27,Room,,O5,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-chloro-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1667,,AH -1668,Cn1c(N)cc(=N)nc1N,pKAH1,>12.65,20,C=0.025,E3bg,Uncertain,B124,,,"pyrimidine, 2,4-diamino-3,6-dihydro-6-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1668,,AH -1669,Cn1cnc(N)c(N)c1=O,pKAH1,3.42,20,C=0.02,E3bg,Approximate,B117,,,"pyrimidine, 4,5-diamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1669,,AH -1670,Nc1nc(O)c(N)c(O)n1,pKAH1,3.6,,Substance precipitated in acid solutions,E3bg,Approximate,H49,,,"pyrimidine, 2,5-diamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1670,,AH -1670,Nc1nc(O)c(N)c(O)n1,pKAH2,8.9,,Substance precipitated in acid solutions,E3bg,Approximate,H49,,,"pyrimidine, 2,5-diamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1670,,AH -1671,CCOC(=O)c1nc(N(C)C)nc(N)c1N,pKAH1,6.47,Room,In aq. H2SO4 solutions,E3bg,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-dimethylamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1671,,AH -1671,CCOC(=O)c1nc(N(C)C)nc(N)c1N,pKAH2,-2.03,Room,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-dimethylamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1671,,AH -1672,CCOC(=O)c1nc(O)nc(N)c1N,pKAH1,3.22,Room,In aq. H2SO4 solutions,O5,Uncertain,C36,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1672,,AH -1672,CCOC(=O)c1nc(O)nc(N)c1N,pKAH2,-3.21,Room,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1672,,AH -1673,CCOC(=O)c1nc(S)nc(N)c1N,pKAH1,2.11,Room,,O5,Uncertain,C36,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1673,,AH -1674,CCOC(=O)c1nc(OCC)nc(N)c1N,pKAH1,4.6,Room,In aq. H2SO4 solutions,E3bg,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-ethoxy-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1674,,AH -1674,CCOC(=O)c1nc(OCC)nc(N)c1N,pKAH2,-3.06,Room,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-ethoxy-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1674,,AH -1675,Nc1nc(N)c(NC=O)c(O)n1,pKAH1,2.5,,No details,,Uncertain,P41,,,"pyrimidine, 2,6-diamino-5-formylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1675,,AH -1675,Nc1nc(N)c(NC=O)c(O)n1,pKAH2,9.9,,No details,,Uncertain,P41,,,"pyrimidine, 2,6-diamino-5-formylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1675,,AH -1676,Nc1cc(O)nc(N)n1,pKAH1,3.30,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1676,,AH -1676,Nc1cc(O)nc(N)n1,pKAH2,10.81,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1676,,AH -1676,Nc1cc(O)nc(N)n1,pKAH1,4.2,,C=0.01,,,H49,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1676,,AH -1676,Nc1cc(O)nc(N)n1,pKAH2,10.2,,C=0.01,,,H49,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1676,,AH -1677,Nc1cnc(O)nc1N,pKAH1,4.34,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1677,,AH -1677,Nc1cnc(O)nc1N,pKAH2,11.48,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1677,,AH -1678,Nc1ncnc(O)c1N,pKAH1,1.28,20,C=0.01,E3bg,Uncertain,M28,,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1678,,AH -1678,Nc1ncnc(O)c1N,pKAH2,3.54,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1678,,AH -1678,Nc1ncnc(O)c1N,pKAH3,9.89,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1678,,AH -1679,Nc1cc(N)nc(O)n1,pKAH1,6.47,20,C=0.0025,E3bg,Approximate,B115,,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1679,,AH -1679,Nc1cc(N)nc(O)n1,pKAH2,11.98,20,C=5x10-5,O6,Uncertain,B115,,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1679,,AH -1680,Cc1c(N)nc(N)nc1O,pKAH1,3.58,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1680,,AH -1680,Cc1c(N)nc(N)nc1O,pKAH2,11.10,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1680,,AH -1681,CNc1nc(N)c(N)c(O)n1,pKAH1,5.42,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4,5-diamino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1681,,AH -1681,CNc1nc(N)c(N)c(O)n1,pKAH2,10.66,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4,5-diamino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1681,,AH -1682,Nc1cnc(S)nc1N,pKAH1,2.93,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1682,,AH -1682,Nc1cnc(S)nc1N,pKAH2,10.42,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1682,,AH -1683,Cc1cc(N)nc(N)n1,pKAH1,7.7,25,I=0.005,E3bg,Uncertain,G2,,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1683,,AH -1683,Cc1cc(N)nc(N)n1,pKAH1,7.6,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1683,,AH -1684,CNc1ncnc(N)c1N,pKAH1,5.90,20,C=0.01,E3bg,Approximate,B122,,,"pyrimidine, 4,5-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1684,,AH -1685,CSc1cc(N)nc(N)n1,pKAH1,5.44,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1685,,AH -1686,CSc1ncc(N)c(N)n1,pKAH1,5.03,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 4,5-diamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1686,,AH -1687,CCOC(OCC)c1cc(O)ncn1,pKAH1,1.5,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-diethoxymethyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1687,,AH -1687,CCOC(OCC)c1cc(O)ncn1,pKAH2,7.8,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-diethoxymethyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1687,,AH -1688,CSc1nc(C)cc(=O)n1C,pKAH1,0.9,not_stated,In aq. HCl solutions,O5,Uncertain,S44,,,"pyrimidine, 1,6-dihydro-1,4-dimethyl-2-methylthio-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1688,,AH -1689,Cc1ccn(C)c(=O)n1,pKAH1,2,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 1,2-dihydro-1,4-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1689,,AH -1690,Cn1ccc(O)nc1=O,pKAH2,9.71,25,In glycine buffers,E3bh,Approximate,L25,,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1690,,AH -1690,Cn1ccc(O)nc1=O,pKAH1,-3.40,24+1,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1690,,AH -1690,Cn1ccc(O)nc1=O,pKAH2,9.75,not_stated,In glycine buffers,O5,Uncertain,S43,,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1690,,AH -1691,COc1nc(=N)ccn1C,pKAH1,>12,20,"C=0.005, as hydroiodide, neutral molecule unstable",E3bg,Uncertain,B115,,,"pyrimidine, 1,4-dihydro-4-imino-2-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1691,,AH -1692,Cn1cccnc1=N,pKAH1,10.71,20,"C=0.02, neutral molecule unstable in solution",E3bg,Uncertain,B121,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1692,,AH -1693,Cn1ccc(=N)nc1,pKAH1,12.18,20,"C=0.02, neutral molecule unstable in solution",E3bg,Uncertain,B121,,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1693,,AH -1694,CNc1nc(=N)ccn1C,pKAH1,14.0,20,C=3x10-5,O7,Uncertain,B124,,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1694,,AH -1695,CSc1nc(=N)ccn1C,pKAH1,12.43,20,C=0.05,E3bg,Uncertain,B124,,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1695,,AH -1696,Cc1cc(C)n(C)c(=N)n1,pKAH1,11.52,20,,O5,Approximate,B118,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1696,,AH -1697,COc1ccn(C)c(=O)n1,pKAH1,0.65,24+1,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 1,2-dihydro-4-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1697,,AH -1698,CNc1ccn(C)c(=O)n1,pKAH1,4.47,,No details,,Uncertain,K12,,,"pyrimidine, 1,2-dihydro-1-methyl-4-methylamino-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1698,,AH -1699,CNc1cc(=O)n(C)cn1,pKAH1,<1,20,,E3bg,Uncertain,B117,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1699,,AH -1700,Cn1cccnc1=O,pKAH1,2.45,20,C=0.03,E3bg,Approximate,A50,,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1700,,AH -1701,Cn1ccc(=O)nc1,pKAH1,2.02,20,C=5x10-5,O6,Approximate,M29,,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1701,,AH -1701,Cn1ccc(=O)nc1,pKAH1,1.8,20,"C=0.05, molecule is unstable",E3bg,Uncertain,A50,,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1701,,AH -1702,Cn1cnccc1=O,pKAH1,1.79,20,C=0.03,E3bg,Approximate,A50,,,"pyrimidine, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1702,,AH -1706,Cc1cc(C)n(C)c(=O)n1,pKAH1,3.9,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 1,2-dihydro-1,4,6-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1706,,AH -1708,Oc1ccnc(O)n1,pKAH2,9.45,25,,E3bh,Approximate,L25,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1708,,AH -1708,Oc1ccnc(O)n1,pKAH1,-3.38,24+1,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1708,,AH -1708,Oc1ccnc(O)n1,pKAH2,9.5,not_stated,In glycine buffers,O5,Uncertain,S43,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1708,,AH -1708,Oc1ccnc(O)n1,pKAH3,>13,not_stated (assumed),In glycine buffers,O,Uncertain,S43,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1708,,AH -1709,Oc1cncnc1O,pKAH1,1.99,20,C=0.05,E3bg,Approximate,A50,,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1709,,AH -1709,Oc1cncnc1O,pKAH2,7.52,20,C=0.02,E3bg,Approximate,A50,,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1709,,AH -1709,Oc1cncnc1O,pKAH3,11.69,20,C=0.02,E3bg,Uncertain,A50,,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1709,,AH -1710,Cc1cc(O)nc(O)n1,pKAH(?1),~1.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1710,,AH -1710,Cc1cc(O)nc(O)n1,pKAH(?2),9.8,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1710,,AH -1711,Cc1cc(C)ncn1,pKAH1,2.7,,No details,E3b,Uncertain,B77,,,"pyrimidine, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1711,,AH -1712,CN(C)c1ncccn1,pKAH1,3.93,20,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1712,,AH -1713,CN(C)c1ccncn1,pKAH1,6.32,20,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1713,,AH -1714,CN(C)c1ccn(C)c(=N)n1,pKAH1,13.69,20,"C=10-4, as hydrochloride, taking pK of 0.445M KOH as 13.68",O7,Approximate,B115,,,"pyrimidine, 4-dimethylamino-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1714,,AH -1716,CN(C)c1cc(=O)n(C)cn1,pKAH1,<1,20,,E3bg,Uncertain,B117,,,"pyrimidine, 4-dimethylamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1716,,AH -1717,CN(C)c1nc(O)cc(O)n1,pKAH1,1.45,20,C=2.5x10-4,O6,Approximate,B118,,,"pyrimidine, 2-dimethylamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1717,,AH -1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,pKAH1,9.66,0,"I=0.06, ""mixed"" constant",E3bg,Approximate,A64,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1718,,AH -1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,pKAH1,8.94,25,"I=0.06, ""mixed"" constant",E3bg,Approximate,A64,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1718,,AH -1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,pKAH1,8.84,25,"C=between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1718,,AH -1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,pKAH2,2.08,25,"C=between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1718,,AH -1719,CN(C)c1ccnc(O)n1,pKAH1,4.21,not_stated,Acetate buffers,O5,Uncertain,W17,,,"pyrimidine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1719,,AH -1720,CN(C)c1cc(O)ncn1,pKAH1,1.22,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1720,,AH -1720,CN(C)c1cc(O)ncn1,pKAH2,10.49,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1720,,AH -1721,COc1nccc(N(C)C)n1,pKAH1,6.13,20,C=7x10-5,O5,Approximate,B115,,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1721,,AH -1722,COc1cc(N(C)C)ncn1,pKAH1,4.27,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-dimethylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1722,,AH -1723,CNc1nccc(N(C)C)n1,pKAH1,8.10,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 4-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1723,,AH -1724,CNc1cc(N(C)C)ncn1,pKAH1,6.37,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1724,,AH -1725,CNc1nc(C)cc(C)n1,pKAH1,5.23,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1725,,AH -1727,CCOc1ccnc(O)n1,pKAH1,1.00,24+1,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1727,,AH -1727,CCOc1ccnc(O)n1,pKAH2,10.7,not_stated,In aq. H2SO4 solutions,O5,Uncertain,S43,,,"pyrimidine, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1727,,AH -1728,CCNc1ncccn1,pKAH1,3.89,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1728,,AH -1729,CCNc1ccnc(O)n1,pKAH1,4.56,20,C=0.005,E3bg,Approximate,B114,,,"pyrimidine, 4-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1729,,AH -1729,CCNc1ccnc(O)n1,pKAH2,>13,20,C=0.02,E3bg,Uncertain,B114,,,"pyrimidine, 4-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1729,,AH -1730,CCNc1ccnc(S)n1,pKAH1,3.08,20,C=0.0025,E3bg,Approximate,B114,,,"pyrimidine, 4-ethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1730,,AH -1730,CCNc1ccnc(S)n1,pKAH2,11.15,20,C=0.0025,E3bg,Approximate,B114,,,"pyrimidine, 4-ethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1730,,AH -1731,CCn1cccnc1=N,pKAH1,10.92,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1731,,AH -1732,CCc1cnc(=N)n(C)c1,pKAH1,11.45,20,"C=2x10-5, as hydriodide, neutral molecule unstable",O5,Approximate,B115,,,"pyrimidine, 5-ethyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1732,,AH -1733,CCc1cnc(NC)nc1,pKAH1,4.29,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 5-ethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1733,,AH -1734,CCSc1nccc(=O)n1C,pKAH1,0.9,not_stated,In aq. HCl solutions,O5,Uncertain,S44,,,"pyrimidine, 2-ethylthio-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1734,,AH -1735,CNc1nc(O)ncc1F,pKAH1,2.66,not_stated,In aq. HCl solutions,O5,Uncertain,W17,,,"pyrimidine, 5-fluoro-2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1735,,AH -1736,CCCCCCCNc1ncccn1,pKAH1,4.07,20,I=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-n-heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1736,,AH -1737,CCCCCCCn1cccnc1=N,pKAH1,10.84,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 1-heptyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1737,,AH -1738,Cc1cc(=O)n(C)c(NN)n1,pKAH1,5.5,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,V2,,,"pyrimidine, 2-hydrazino-1,6-dihydro-1,4-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1738,,AH -1739,Cc1cc(O)nc(NN)n1,pKAH1,3.8,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,V2,,,"pyrimidine, 2-hydrazino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1739,,AH -1740,COc1cc(C)nc(NN)n1,pKAH1,6.2,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,V2,,,"pyrimidine, 2-hydrazino-4-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1740,,AH -1741,Oc1ncccn1,pKAH1,2.15,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,B112,,,"pyrimidine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1741,,AH -1741,Oc1ncccn1,pKAH2,9.20,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,B112,,,"pyrimidine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1741,,AH -1743,Oc1cncnc1,pKAH1,1.85,20,C=0.004,E3bg,Uncertain,M29,,,"pyrimidine, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1743,,AH -1743,Oc1cncnc1,pKAH2,6.80,20,C=0.004,E3bg,Approximate,M29,,,"pyrimidine, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1743,,AH -1744,COc1cncnc1O,pKAH1,1.75,20,C=0.02,E3bg,Approximate,A50,,,"pyrimidine, 4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1744,,AH -1744,COc1cncnc1O,pKAH2,8.64,20,C=0.02,E3bg,Approximate,A50,,,"pyrimidine, 4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1744,,AH -1745,COc1nc(C)cc(O)n1,pKAH1,~1.5,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-2-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1745,,AH -1745,COc1nc(C)cc(O)n1,pKAH2,8.5,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-2-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1745,,AH -1746,Cc1ccnc(O)n1,pKAH1,3.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1746,,AH -1746,Cc1ccnc(O)n1,pKAH2,9.9,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1746,,AH -1747,Cc1cc(O)ncn1,pKAH1,2.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1747,,AH -1747,Cc1cc(O)ncn1,pKAH2,9.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1747,,AH -1748,CNc1ccnc(O)n1,pKAH1,4.53,20,C=0.005,E3bg,Approximate,B114,,,"pyrimidine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1748,,AH -1748,CNc1ccnc(O)n1,pKAH2,>13,20,C=0.02 (K2),E3bg,Uncertain,B114,,,"pyrimidine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1748,,AH -1749,CNc1nccc(O)n1,pKAH1,3.90,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1749,,AH -1749,CNc1nccc(O)n1,pKAH2,9.84,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1749,,AH -1750,CNc1cc(O)ncn1,pKAH1,<1.7,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1750,,AH -1750,CNc1cc(O)ncn1,pKAH2,10.49,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1750,,AH -1751,Sc1ncccn1,pKAH1,1.35,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1751,,AH -1751,Sc1ncccn1,pKAH2,7.10,20,C=2x10-4,O5,Approximate,A29,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1751,,AH -1751,Sc1ncccn1,pKAH1,1.3,,No details,E3b,Uncertain,B76,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1751,,AH -1751,Sc1ncccn1,pKAH2,7.2,,No details,E3b,Uncertain,B76,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1751,,AH -1752,Sc1ccncn1,pKAH1,0.68,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1752,,AH -1752,Sc1ccncn1,pKAH2,6.94,20,C=10-4,O5,Approximate,A29,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1752,,AH -1752,Sc1ccncn1,pKAH1,<1,,No details,E3b,Uncertain,B76,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1752,,AH -1752,Sc1ccncn1,pKAH2,6.7,,No details,E3b,Uncertain,B76,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1752,,AH -1753,Cc1cc(C)nc(S)n1,pKAH1,2.8,,No details,E3b,Uncertain,B77,,,"pyrimidine, 2-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1753,,AH -1753,Cc1cc(C)nc(S)n1,pKAH2,8.5,,No details,E3b,Uncertain,B77,,,"pyrimidine, 2-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1753,,AH -1754,Cc1ccnc(S)n1,pKAH1,2.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1754,,AH -1754,Cc1ccnc(S)n1,pKAH2,8.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1754,,AH -1755,Cc1cc(S)ncn1,pKAH1,1.8,not_stated,"C=0.01, as sodium salt",E3bg,Uncertain,M16,,,"pyrimidine, 4-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1755,,AH -1755,Cc1cc(S)ncn1,pKAH2,7.3,not_stated,"C=0.01, as sodium salt",E3bg,Uncertain,M16,,,"pyrimidine, 4-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1755,,AH -1756,CNc1ccnc(S)n1,pKAH1,3.07,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B114,,,"pyrimidine, 2-mercapto-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1756,,AH -1756,CNc1ccnc(S)n1,pKAH2,11.12,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B114,,,"pyrimidine, 2-mercapto-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1756,,AH -1757,COc1ncccn1,pKAH1,<1,20,C=0.02,E3bg,Uncertain,A50,,,"pyrimidine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1757,,AH -1758,COc1ccncn1,pKAH1,2.5,20,"C=0.01, sensitive to acid",E3bg,Uncertain,B132,,,"pyrimidine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1758,,AH -1759,COC(=O)c1ncccn1,pKAH1,-0.68,not_stated,C=10-4,O,Uncertain,M30,,,"pyrimidine, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1759,,AH -1761,COc1cc(C)ncn1,pKAH1,3.56,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1761,,AH -1762,CNc1nccc(OC)n1,pKAH1,5.74,20,C=0.005,E3bg,Approximate,B125,,,"pyrimidine, 4-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1762,,AH -1763,CNc1cc(OC)ncn1,pKAH1,4.21,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-methoxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1763,,AH -1764,COc1cc(SC)ncn1,pKAH1,1.62,20,In aq. HCl solutions,O6,Approximate,B115,,,"pyrimidine, 4-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1764,,AH -1765,Cc1ccncn1,pKAH1,1.91,20,C=0.05,E3bg,Approximate,A39,,,"pyrimidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1765,,AH -1765,Cc1ccncn1,pKAH1,1.9,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1765,,AH -1766,CNc1ncccn1,pKAH1,3.79,22,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1766,,AH -1766,CNc1ncccn1,pKAH1,3.99,20,C=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1766,,AH -1767,CNc1ccncn1,pKAH1,6.09,23,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1767,,AH -1768,CSc1nccc(C)n1,pKAH1,1.86,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1768,,AH -1769,CSc1cc(C)ncn1,pKAH1,3.16,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1769,,AH -1771,CSc1ncccn1,pKAH1,0.59,20,"C=1.8x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1771,,AH -1772,CSc1ccncn1,pKAH1,2.41,20,C=0.05,E3bg,Approximate,A29,,,"pyrimidine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1772,,AH -1773,CCCCCNc1ncccn1,pKAH1,4.03,20,C=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-n-pentylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1773,,AH -1774,CCCNc1ncccn1,pKAH1,4.09,20,C=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1774,,AH -1778,C1=NCCCN1,pKAH1,13.0,20,"C=0.8, fBH+ taken equal to f+/-KCl",E3dh,Uncertain,B116,,,"pyrimidine, 1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1778,,AH -1779,Cn1ccc(=O)n(C)c1=O,pKAH1,-3.25,24+1,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1779,,AH -1780,Cn1ccc(=N)n(C)c1=O,pKAH1,9.4,20,"I=0.1, ""mixed"" constant",O5,Uncertain,B109,,,"pyrimidine, 1,2,3,4-tetrahydro-4-imino-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1780,,AH -1780,Cn1ccc(=N)n(C)c1=O,pKAH1,9.29,,No details,,Uncertain,K12,,,"pyrimidine, 1,2,3,4-tetrahydro-4-imino-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1780,,AH -1781,c1ccc(C2=NCCCN2)cc1,pKAH1,12.8,20,"In aq. solutions, fBH+ taken equal to f+/-(KOH)",O7,Uncertain,E30,,,"pyrimidine, 1,4,5,6-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1781,,AH -1782,Nc1ncc(N)c(N)n1,pKAH1,7.60,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 2,4,5-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1782,,AH -1782,Nc1ncc(N)c(N)n1,pKAH2,2.50,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 2,4,5-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1782,,AH -1783,Nc1cc(N)nc(N)n1,pKAH1,6.81,20,C=0.006,E3bg,Approximate,A39,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1783,,AH -1785,CCOC(=O)c1nc(N)nc(N)c1N,pKAH1,6.51,Room,In aq. H2SO4 solution,E3bg,Uncertain,C34,,,"pyrimidine, 2,4,5-triamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1785,,AH -1785,CCOC(=O)c1nc(N)nc(N)c1N,pKAH2,-1.90,Room (assumed),In aq. H2SO4 solution,O6,Uncertain,C34,,,"pyrimidine, 2,4,5-triamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1785,,AH -1786,Nc1nc(N)c(N)c(O)n1,pKAH1,2.0,,No details,,Uncertain,P41,,,"pyrimidine, 2,5,6-triamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1786,,AH -1786,Nc1nc(N)c(N)c(O)n1,pKAH2,5.1,,No details,,Uncertain,P41,,,"pyrimidine, 2,5,6-triamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1786,,AH -1786,Nc1nc(N)c(N)c(O)n1,pKAH3,10.1,,No details,,Uncertain,P41,,,"pyrimidine, 2,5,6-triamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1786,,AH -1790,CC1=NCCCS1,pKAH1,7.6,25,I=0.1,O1,Uncertain,M24,,,"1,3-Thiazine, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1790,,AH -1791,C1=CSCC=N1,pKB,8.40,,No details,,Uncertain,B12,,,"1,4-Thiazine","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin1791,,B -1792,C1CSCCN1,pKAH1,9.00,25,"Concentration not stated, ""mixed"" constant",E3dg,Uncertain,H5,,,"1,4-Thiazine, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1792,,AH -1793,c1cscn1,pKAH1,2.44,20,C=0.1,E3bg,Approximate,A39,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1793,,AH -1794,CC(=O)NC(C1=NCCS1)C(C)C,pKAH1,3.64,25,"I=0.1, ""mixed"" constant","E3bg, O1",Approximate,M24,,,"thiazole, 2-(1-acetamido-2-methyl-propyl)-4,5-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1794,,AH -1795,Nc1nccs1,pKAH1,5.36,20,C=0.008,E3bg,Approximate,A39,,,"thiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1795,,AH -1797,NCCc1cscn1,pKAH1,9.48,25,"C=0.003, I=0.015",E3bg,Approximate,H55,,,"thiazole, 4-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1797,,AH -1797,NCCc1cscn1,pKAH2,1.68,20,c and I not stated,O5,Uncertain,H55,,,"thiazole, 4-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1797,,AH -1798,NC(=O)c1cncs1,pKAH1,0.6,,No details,O,Uncertain,R29,,,"thiazole, 5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1798,,AH -1799,Cn1ccsc1=N,pKAH1,9.61,21,"C=0.01, as hydriodide",E3bg,Approximate,A67,,,"thiazole, 2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1799,,AH -1800,CC1=NCCS1,pKAH1,5.22,25,"I=0.1, “mixed” constant, acid solutions slowly hydrolyse",E3bg,Approximate,M23,,,"thiazole, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1800,,AH -1800,CC1=NCCS1,pKAH1,5.37,25,"I=0.1 (KCl), insufficient details",E3d,Uncertain,L48,,,"thiazole, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1800,,AH -1802,C1CSCN1,pKAH1,6.22,Not stated,C=0.1,E3bg,Uncertain,R5,,,Thiazolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1802,,AH -1803,O=C(O)C1CSCN1,pKAH1,1.42,Not stated,C=0.1,E3bg,Uncertain,R5,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1803,,AH -1803,O=C(O)C1CSCN1,pKAH2,6.30,Not stated,C=0.1,E3bg,Uncertain,R5,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1803,,AH -1804,COC(=O)C1CSCN1,pKAH1,3.91,Not stated,C=0.1,E3bg,Uncertain,R5,,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1804,,AH -1809,Nc1nsc(-c2ccccc2)n1,pKAH1,0.1,not_stated,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,G24,,,"1,2,4-Thiadiazole, 3-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1809,,AH -1810,Nc1nc(-c2ccccc2)ns1,pKAH1,1.4,not_stated,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,G24,,,"1,2,4-Thiadiazole, 5-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1810,,AH -1811,Nc1nnc(-c2ccccc2)s1,pKAH1,2.9,not_stated,"C=5x10-5, in acetate buffers",O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 2-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1811,,AH -1812,c1ccc(CNc2nnc(-c3ccccc3)s2)cc1,pKAH1,2.5,not_stated,,O,Uncertain,T6,,,"1,3,4-Thiadiazole, 2-benzylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1812,,AH -1813,CCNc1nnc(-c2ccccc2)s1,pKAH1,3.05,not_stated,"C=5x10-5, in acetate buffers",O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 2-ethylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1813,,AH -1814,CCn1nc(-c2ccccc2)sc1=N,pKAH1,7.9,not_stated,C=5x10-5,O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 3-ethyl-2,3-dihydro-2-imino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1814,,AH -1815,CCNC1SC(c2ccccc2)=NN1CC,pKAH1,7.3,not_stated,C=5x10-5,O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 3-ethyl-2-ethylamino-2,3-dihydro-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1815,,AH -1816,CNc1nnc(-c2ccccc2)s1,pKAH1,2.8,not_stated,,O,Uncertain,T6,,,"1,3,4-Thiadiazole, 2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1816,,AH -1819,Nc1nccnn1,pKAH1,4.00,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1819,,AH -1819,Nc1nccnn1,pKAH1,3.09,,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1819,,AH -1820,Cc1nnc(C)c(C)n1,pKAH1,2.85,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"1,2,4-Triazine, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1820,,AH -1821,C=CCOc1nc(N)nc(N)n1,pKAH1,3.43,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-allyloxy-4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1821,,AH -1822,CCN(CC)c1nc(N)nc(N(CC)CC)n1,pKAH1,6.18,25,C=007,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1822,,AH -1824,CCNc1nc(N)nc(NCC)n1,pKAH1,5.53,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1824,,AH -1825,N=C(N)Nc1nc(N)nc(NC(=N)N)n1,pKAH1,9.8,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2-amino-4,6-bisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1825,,AH -1825,N=C(N)Nc1nc(N)nc(NC(=N)N)n1,pKAH2,7.1,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2-amino-4,6-bisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1825,,AH -1827,Nc1nc(NCO)nc(NCO)n1,pKAH1,4.8,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2-amino-4,6-bishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1827,,AH -1827,Nc1nc(NCO)nc(NCO)n1,pKAH1,4.5,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2-amino-4,6-bishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1827,,AH -1828,Cc1nc(C)nc(N)n1,pKAH1,3.56,20,C=0.017,E3bg,Approximate,A39,,,"1,3,5-Triazine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1828,,AH -1830,Nc1ncnc(N)n1,pKAH1,5.88,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1830,,AH -1831,CCN(CC)c1nc(N)nc(N)n1,pKAH1,5.62,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1831,,AH -1833,CCNc1nc(N)nc(N)n1,pKAH1,5.23,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1833,,AH -1834,CCn1c(N)nc(N)nc1=N,pKAH1,10.54,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-5-ethyl-5,6-dihydro-6-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1834,,AH -1835,N=C(N)Nc1nc(N)nc(N)n1,pKAH1,9.4,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4-diamino-6-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1835,,AH -1836,Cc1nc(N)nc(N)n1,pKAH1,4.60,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1836,,AH -1837,Nc1nc(N)nc(Nc2ccccc2)n1,pKAH1,4.65,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1837,,AH -1839,Nc1nc(N)nc(N)n1,pKAH1,5.00,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1839,,AH -1839,Nc1nc(N)nc(N)n1,pKAH1,5.13,20,C=0.007,E3bg,Approximate,A39,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1839,,AH -1839,Nc1nc(N)nc(N)n1,pKAH1,5.0,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1839,,AH -1839,Nc1nc(N)nc(N)n1,pKAH1,5.1,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1839,,AH -1839,Nc1nc(N)nc(N)n1,pKAH1,5.0,not_stated,Insufficient details,O5,Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1839,,AH -1842,CCNc1nc(NCC)nc(NCC)n1,pKAH1,5.84,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-trisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1842,,AH -1843,N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1,pKAH1,10.3,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1843,,AH -1843,N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1,pKAH2,7.6,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1843,,AH -1843,N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1,pKAH3,4.6,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1843,,AH -1845,OCNc1nc(NCO)nc(NCO)n1,pKAH1,4.00,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1845,,AH -1845,OCNc1nc(NCO)nc(NCO)n1,pKAH1,4.0,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1845,,AH -1845,OCNc1nc(NCO)nc(NCO)n1,pKAH1,4.1,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1845,,AH -1847,COCNc1nc(NCOC)nc(NCOC)n1,pKAH1,3.6,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-tris(methoxy)methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1847,,AH -1847,COCNc1nc(NCOC)nc(NCOC)n1,pKAH1,3.6,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-tris(methoxy)methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1847,,AH -1849,Cn1ccnn1,pKAH1,1.25,20,C=0.1,E3bg,Approximate,A49,,,"1,2,3-Triazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1849,,AH -1850,Cn1nccn1,pKAH1,<1,20,C=0.1,E3bg,Uncertain,A49,,,"1,2,3-Triazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1850,,AH -1851,c1nc[nH]n1,pKAH1,2.30,25,,Kin.,Uncertain,D22,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1851,,AH -1852,CCc1n[nH]c(CC)n1,pKAH1,3.75,25,,Kin.,Uncertain,D22,,,"1,2,4-Triazole, 3,5-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1852,,AH -1853,Cc1n[nH]c(C)n1,pKAH1,3.79,25,,Kin.,Uncertain,D22,,,"1,2,4-Triazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1853,,AH -1856,c1nncnn1,pKAH1,<0,not_stated,C=10-4,O,Uncertain,M30,,,"1,2,4,5-Tetrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1856,,AH -1857,CCC1=NNC(CC)=NN1,pKAH1,4.23,25,,Solubility,Uncertain,D22,,,"1,2,4,5-Tetrazine, 3,6-diethyl-1,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1857,,AH -1858,C1=NNC=NN1,pKAH1,2.25,25,,Kin.,Uncertain,D22,,,"1,2,4,5-Tetrazine, 1,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1858,,AH -1861,Nc1nnnn1Cc1ccccc1,pKAH1,1.44,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1861,,AH -1862,Nc1nnnn1-c1cccc(Cl)c1,pKAH1,0.70,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(m-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1862,,AH -1863,Nc1nnnn1-c1ccc(Cl)cc1,pKAH1,0.78,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1863,,AH -1864,CC(C)n1nnnc1N,pKAH1,1.91,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1864,,AH -1865,Cn1nnnc1N,pKAH1,1.82,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1865,,AH -1866,Nc1nnnn1-c1cccc([N+](=O)[O-])c1,pKAH1,0.47,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(m-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1866,,AH -1867,Nc1nnnn1-c1ccc([N+](=O)[O-])cc1,pKAH1,0.34,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1867,,AH -1868,Nn1nnnc1-c1ccccc1,pKAH1,-0.62,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 1-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1868,,AH -1868a,Nc1nnnn1-c1ccccc1,pKAH1,1.12,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1868a,,AH -1869,CCCn1nnnc1N,pKAH1,1.80,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1869,,AH -1870,Cc1ccccc1-n1nnnc1N,pKAH1,1.23,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1870,,AH -1871,Cc1cccc(-n2nnnc2N)c1,pKAH1,1.08,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1871,,AH -1872,N=C(N)Nc1nnn[nH]1,pKAH1,3.26,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1872,,AH -1873,c1ccc2[nH]ccc2c1,pKAH1,-2.4,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1873,,AH -1874,Nc1cc2ccccc2[nH]1,pKAH1,8.15,not_stated,"As hydrochloride, substance is probably 2-iminoindolenine",E3b,Uncertain,K8,,,"indole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1874,,AH -1875,NCCc1c[nH]c2ccccc12,pKAH2,10.2,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1875,,AH -1876,NCCc1c[nH]c2ccc(O)cc12,pKAH1,4.9,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1876,,AH -1876,NCCc1c[nH]c2ccc(O)cc12,pKAH2,9.8,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1876,,AH -1876,NCCc1c[nH]c2ccc(O)cc12,pKAH1,4.9,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1876,,AH -1876,NCCc1c[nH]c2ccc(O)cc12,pKAH2,10.0,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1876,,AH -1876,NCCc1c[nH]c2ccc(O)cc12,pKAH3,11.1,26 (assumed),"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1876,,AH -1877,Cn1c(N)cc2ccccc21,pKAH1,9.60,not_stated,As hydrochloride,E3b,Uncertain,K8,,,"indole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1877,,AH -1878,COc1ccc2[nH]cc(CC(C)N)c2c1,pKAH2,10.3,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminopropyl)-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1878,,AH -1879,CN1C(=N)C(C)(C)c2ccccc21,pKAH1,9.25,not_stated,As hydrochloride,E3b,Uncertain,K8,,,"indole, 2,3-dihydro-2-imino-1,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1879,,AH -1880,Cc1cc2ccccc2n1C,pKAH1,0.34,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1880,,AH -1881,Cc1[nH]c2ccccc2c1C,pKAH1,-1.10,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1881,,AH -1882,CN(C)CCc1c[nH]c2ccc(O)cc12,pKAH2,9.8,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-dimethylaminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1882,,AH -1882,CN(C)CCc1c[nH]c2ccc(O)cc12,pKAH3,11.2,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-dimethylaminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1882,,AH -1883,CCCN(CCC)CCc1c[nH]c2ccccc12,pKAH2,8.6,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-dipropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1883,,AH -1884,Cn1ccc2ccccc21,pKAH1,-1.80,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1884,,AH -1885,Cc1cc2ccccc2[nH]1,pKAH1,-0.10,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1885,,AH -1886,Cc1c[nH]c2ccccc12,pKAH1,-3.35,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1886,,AH -1887,c1ccc2cnccc2c1,pKAH1,5.42,20,"C=0.002, buffer concn. 0.01M",O5,Approximate,A50,,"- Other measurements: G33, K47",Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1887,,AH -1887,c1ccc2cnccc2c1,pKAH1,5.38,20,C=0.003,E3bg,Approximate,O7,,"- Other measurements: G33, K47",Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1887,,AH -1887,c1ccc2cnccc2c1,pKAH1,5.36,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,,"- Other measurements: G33, K47",Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1887,,AH -1888,Nc1nccc2ccccc12,pKAH1,7.59,20,C=0.006,E3bg,Approximate,A39,,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1888,,AH -1888,Nc1nccc2ccccc12,pKAH1,8.16,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1888,,AH -1888,Nc1nccc2ccccc12,pKAH1,7.37,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1888,,AH -1889,Nc1cc2ccccc2cn1,pKAH1,5.23,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1889,,AH -1889,Nc1cc2ccccc2cn1,pKAH1,4.85,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1889,,AH -1889,Nc1cc2ccccc2cn1,pKAH1,5.03,20,C=0.002,E3bg,Approximate,O7,,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1889,,AH -1890,Nc1cncc2ccccc12,pKAH1,6.26,20,C=0.0025,E3bg,Approximate,O7,,,"isoquinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1890,,AH -1891,Nc1cccc2cnccc12,pKAH1,5.57,20,C=0.0025,E3bg,Approximate,O7,,,"isoquinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1891,,AH -1892,Nc1ccc2cnccc2c1,pKAH1,7.16,20,C=0.001,E3bg,Approximate,O7,,,"isoquinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1892,,AH -1893,Nc1ccc2ccncc2c1,pKAH1,6.19,20,C=0.001,E3bg,Approximate,O7,,,"isoquinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1893,,AH -1894,Nc1cccc2ccncc12,pKAH1,6.04,20,C=0.0025,E3bg,Approximate,O7,,,"isoquinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1894,,AH -1895,Brc1cncc2ccccc12,pKAH1,3.31,25,In chloroacetate buffers,O5,Approximate,B144,,,"isoquinoline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1895,,AH -1896,Cn1ccc2ccccc2c1=O,pKAH1,-1.8,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"isoquinoline, 1,2-dihydro-2-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1896,,AH -1897,Cn1ccc2cc(=O)ccc-2c1,pKAH1,5.99,20,C=0.01,E3bg,Approximate,M29,,,"isoquinoline, 2,6-dihydro-2-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1897,,AH -1898,Cn1ccc2cccc(=O)c-2c1,pKAH1,5.78,20,C=0.01,E3bg,Approximate,M29,,,"isoquinoline, 2,8-dihydro-2-methyl-8-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1898,,AH -1899,Oc1nccc2ccccc12,pKAH1,-1.2,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"isoquinoline, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1899,,AH -1900,Oc1cc2ccccc2cn1,pKAH1,2.18,not_stated,c not stated,E3bg,Approximate,B35,,,"isoquinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1900,,AH -1900,Oc1cc2ccccc2cn1,pKAH2,9.62,not_stated,c not stated,E3bg,Approximate,B35,,,"isoquinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1900,,AH -1901,Oc1cncc2ccccc12,pKAH1,4.70,25,In acetate buffers,O5,Approximate,B144,,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1901,,AH -1901,Oc1cncc2ccccc12,pKAH1,4.78,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1901,,AH -1901,Oc1cncc2ccccc12,pKAH2,8.70,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1901,,AH -1902,Oc1cccc2cnccc12,pKAH1,5.38,20,C=0.004,E3bg,Approximate,M199,,,"isoquinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1902,,AH -1902,Oc1cccc2cnccc12,pKAH2,8.47,20,C=0.004,E3bg,Approximate,M199,,,"isoquinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1902,,AH -1903,Oc1ccc2cnccc2c1,pKAH1,5.83,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1903,,AH -1903,Oc1ccc2cnccc2c1,pKAH2,9.17,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1903,,AH -1904,Oc1ccc2ccncc2c1,pKAH1,5.68,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1904,,AH -1904,Oc1ccc2ccncc2c1,pKAH2,8.90,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1904,,AH -1905,Oc1cccc2ccncc12,pKAH1,5.64,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1905,,AH -1905,Oc1cccc2ccncc12,pKAH2,8.42,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1905,,AH -1906,Sc1nccc2ccccc12,pKAH1,-1.9,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"isoquinoline, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1906,,AH -1906,Sc1nccc2ccccc12,pKAH2,10.86,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1906,,AH -1907,Sc1cc2ccccc2cn1,pKAH1,0.39,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"isoquinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1907,,AH -1907,Sc1cc2ccccc2cn1,pKAH2,8.62,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1907,,AH -1908,CN1C=Cc2ccccc2C1S,pKAH1,-2.13,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"isoquinoline, 1-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1908,,AH -1909,COc1nccc2ccccc12,pKAH1,3.01,20,C=10-4; buffer concn. 0.01M,O5,Approximate,A50,,,"isoquinoline, 1-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1909,,AH -1910,Cc1cc2ccccc2cn1,pKAH1,5.64,25,Quoted without details,,,H42,,,"isoquinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1910,,AH -1911,CSc1nccc2ccccc12,pKAH1,3.89,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 1-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1911,,AH -1912,CSc1cc2ccccc2cn1,pKAH1,3.37,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1912,,AH -1913,O=[N+]([O-])c1cncc2ccccc12,pKAH1,1.35,25,In aq. H2SO4 solutions,O6,Approximate,B144,,,"isoquinoline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1913,,AH -1914,O=[N+]([O-])c1cccc2cnccc12,pKAH1,3.49,20,,O5,Approximate,A72,,,"isoquinoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1914,,AH -1915,O=[N+]([O-])c1ccc2cnccc2c1,pKAH1,3.43,20,,O5,Approximate,A72,,,"isoquinoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1915,,AH -1916,O=[N+]([O-])c1ccc2ccncc2c1,pKAH1,3.57,20,,O5,Approximate,A72,,,"isoquinoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1916,,AH -1917,O=[N+]([O-])c1cccc2ccncc12,pKAH1,3.55,20,,O5,Approximate,A72,,,"isoquinoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1917,,AH -1918,c1ccc2c(c1)CCNC2,pKAH1,9.41,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,,,"isoquinoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1918,,AH -1919,CN1CC(=O)c2ccccc2C1,pKAH1,4.90,20,C=0.01,E3bg,Approximate,M29,,,2-Methyl-4-isoquinolone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1919,,AH -1922,[O-][n+]1ccc2ccccc2c1,pKAH1,1.01,24+1,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,Isoquinoline-2-oxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1922,,AH -1923,c1ccc2ncccc2c1,pKAH1,4.90,20,C=0.017,E3bg,Approximate,A39,,"- For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1923,,AH -1923,c1ccc2ncccc2c1,pKAH1,4.89,20,C=2x10-4; buffer concentration 0.01M,O5,Approximate,A50,,"- For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1923,,AH -1923,c1ccc2ncccc2c1,pKAH1,4.81,25,I=0.18,O5,Approximate,B2,,"- For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1923,,AH -1923,c1ccc2ncccc2c1,pKAH1,4.96,20,Acetate buffers,O5,Approximate,R15,,"- For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1923,,AH -1923,c1ccc2ncccc2c1,pKAH1,4.89,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,,"- For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1923,,AH -1923,c1ccc2ncccc2c1,pKAH1,4.80,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,"- For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1923,,AH -1923,c1ccc2ncccc2c1,pKAH1,4.95,25,"""Mixed"" constant, ionic strength unknown",O5,Uncertain,M46,,"- For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1923,,AH -1923,c1ccc2ncccc2c1,pKAH1,4.93,25,"From hydrolysis of hydrochloride, ""mixed"" constant",E3ag,Uncertain,M46,,"- For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1923,,AH -1923,c1ccc2ncccc2c1,pKAH1,3.97,55,Rate of inversion of sucrose,Cat.,Uncertain,A73,,"- For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. - - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1923,,AH -1925,Nc1ccc2ccccc2n1,pKAH1,7.30,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1925,,AH -1925,Nc1ccc2ccccc2n1,pKAH1,7.78,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1925,,AH -1925,Nc1ccc2ccccc2n1,pKAH1,7.04,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1925,,AH -1926,Nc1cnc2ccccc2c1,pKAH1,4.91,20,C=0.017,E3bg,Approximate,A39,,- Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1926,,AH -1926,Nc1cnc2ccccc2c1,pKAH1,5.13,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,- Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1926,,AH -1926,Nc1cnc2ccccc2c1,pKAH1,4.73,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,- Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1926,,AH -1926,Nc1cnc2ccccc2c1,pKAH1,4.94,20,C=0.002,E3bg,Approximate,A57,,- Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1926,,AH -1927,Nc1ccnc2ccccc12,pKAH1,9.13,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1927,,AH -1927,Nc1ccnc2ccccc12,pKAH1,9.58,5.4,C=0.01,E3bg,Approximate,E23,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1927,,AH -1927,Nc1ccnc2ccccc12,pKAH1,8.68,35,C=0.01,E3bg,Approximate,E23,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1927,,AH -1927,Nc1ccnc2ccccc12,pKAH1,9.17,20,C=0.002,O,,H50,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1927,,AH -1927,Nc1ccnc2ccccc12,pKAH2,-7.11,20,C=0.002,O,,H50,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1927,,AH -1928,Nc1cccc2ncccc12,pKAH1,5.42,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1928,,AH -1928,Nc1cccc2ncccc12,pKAH1,5.69,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1928,,AH -1928,Nc1cccc2ncccc12,pKAH1,5.27,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1928,,AH -1928,Nc1cccc2ncccc12,pKAH2,0.97,not_stated,"In aq. HCl solutions, values range from 0.6 to 1.5",O5,Approximate,H41,,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1928,,AH -1929,Nc1ccc2ncccc2c1,pKAH1,5.59,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1929,,AH -1929,Nc1ccc2ncccc2c1,pKAH1,5.91,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1929,,AH -1929,Nc1ccc2ncccc2c1,pKAH1,5.45,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1929,,AH -1929,Nc1ccc2ncccc2c1,pKAH2,1.63,not_stated,"In aq. HCl solutions, values range from 1.2 to 2.1",O5,Approximate,H41,,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1929,,AH -1930,Nc1ccc2cccnc2c1,pKAH1,6.61,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1930,,AH -1931,Nc1cccc2cccnc12,pKAH1,3.95,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1931,,AH -1931,Nc1cccc2cccnc12,pKAH1,4.21,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1931,,AH -1931,Nc1cccc2cccnc12,pKAH1,3.83,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1931,,AH -1931a,Nc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1,pKAH1,~9.5,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-2-(p-aminostyryl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1931a,,AH -1932,Nc1ccnc2cc(Cl)ccc12,pKAH1,8.23,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1932,,AH -1932b,CCOc1ccc2nc(C=Cc3ccccc3)cc(N)c2c1,pKAH1,~9.5,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-6-ethoxy-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1932b,,AH -1933,Nc1ccnc2c(O)cccc12,pKAH1,6.91,20,,No details,Uncertain,A44,,,"quinoline, 4-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1933,,AH -1933,Nc1ccnc2c(O)cccc12,pKAH2,10.71,20,,No details,Uncertain,A44,,,"quinoline, 4-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1933,,AH -1934,Nc1ccc(O)c2ncccc12,pKAH1,5.67,20,,No details,Uncertain,A44,,,"quinoline, 5-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1934,,AH -1934,Nc1ccc(O)c2ncccc12,pKAH2,11.24,20,,No details,Uncertain,A44,,,"quinoline, 5-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1934,,AH -1935,COc1ccc2nccc(N)c2c1,pKAH1,8.93,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1935,,AH -1936,COc1cc(N)c2ncccc2c1,pKAH1,3.38,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1936,,AH -1937,Cc1cc(N)c2ccccc2n1,pKAH1,9.42,20,C=0.004,E3bg,Approximate,A39,,,"quinoline, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1937,,AH -1937a,Cc1cc(C)c2nc(C)cc(N)c2c1,pKAH1,10.4,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1937a,,AH -1939,Brc1ccc2ccccc2n1,pKAH1,1.05,25,Corrected from results in 10% ethanol,O5,Uncertain,K43,,,"quinoline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1939,,AH -1940,Brc1cnc2ccccc2c1,pKAH1,2.69,25,Chloroacetate buffers,O5,Approximate,B144,,,"quinoline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1940,,AH -1940,Brc1cnc2ccccc2c1,pKAH1,2.75,25,Corrected from results in 10% ethanol,O5,Uncertain,K43,,,"quinoline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1940,,AH -1941,Brc1cccc2ncccc12,pKAH1,3.62,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1941,,AH -1942,Brc1ccc2ncccc2c1,pKAH1,3.91,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 6-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1942,,AH -1943,Brc1ccc2cccnc2c1,pKAH1,3.87,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 7-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1943,,AH -1944,Brc1cccc2cccnc12,pKAH1,3.13,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 8-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1944,,AH -1945,Clc1ccnc2ccc(Br)cc12,pKAH1,2.83,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 6-bromo-4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1945,,AH -1946,Clc1ccnc2cc(Br)ccc12,pKAH1,2.83,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 7-bromo-4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1946,,AH -1948,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,pKB,11.49,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-bromo-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1948,,B -1948,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,pKAH2,6.70,not_stated (assumed),Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-bromo-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1948,,AH -1949,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,pKAH1,8.85,25,C=0.001,E3dg,Uncertain,K58,,"- For pKs of carboxyquinolines in 50% methanol at 25 deg. C, see ref. E21","quinoline, 2-butoxy-4-(2-diethylaminoethylcarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1949,,AH -1950,O=C(O)c1ccc2ccccc2n1,pKAH1,1.9,18+2,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1950,,AH -1950,O=C(O)c1ccc2ccccc2n1,pKAH2,4.98,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1950,,AH -1950,O=C(O)c1ccc2ccccc2n1,pKAH2,4.87,20,"C=0.03, I=0.055",E3bg,Approximate,W18,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1950,,AH -1950,O=C(O)c1ccc2ccccc2n1,pKAH1,0.1,25,No details,,Uncertain,L65,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1950,,AH -1950,O=C(O)c1ccc2ccccc2n1,pKAH2,4.97,25,No details,,Probably approximate,L65,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1950,,AH -1951,O=C(O)c1ccc2ncccc2c1,pKAH1,0.1,25,No details,,Uncertain,L65,,,"quinoline, 6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1951,,AH -1951,O=C(O)c1ccc2ncccc2c1,pKAH2,4.82,25,No details,,Probably approximate,L65,,,"quinoline, 6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1951,,AH -1952,O=C(O)c1cccc2cccnc12,pKAH1,2.0,18+2,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1952,,AH -1952,O=C(O)c1cccc2cccnc12,pKAH2,6.77,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1952,,AH -1952,O=C(O)c1cccc2cccnc12,pKAH1,1.82,25,I=0.01 to 0.5,"E1cg, R4",Approximate,L64,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1952,,AH -1952,O=C(O)c1cccc2cccnc12,pKAH1,1.82,25,I=0.01 to 0.5,,,L62,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1952,,AH -1952,O=C(O)c1cccc2cccnc12,pKAH2,6.87,25,I=0.01 to 0.5,,,L62,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1952,,AH -1953,O=C(O)c1ccc(O)c2ncccc12,pKAH1,4.0,20,pk1 and pk2 estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1953,,AH -1953,O=C(O)c1ccc(O)c2ncccc12,pKAH2,4.8,20,pk1 and pk2 estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1953,,AH -1953,O=C(O)c1ccc(O)c2ncccc12,pKAH3,9.32,20,pk1 and pk2 estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1953,,AH -1954,Clc1cnc2ccccc2c1,pKAH1,2.63,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1954,,AH -1955,Clc1ccnc2ccccc12,pKAH1,3.72,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1955,,AH -1955,Clc1ccnc2ccccc12,pKAH1,3.68,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1955,,AH -1956,Clc1cccc2ncccc12,pKAH1,3.65,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1956,,AH -1957,Clc1ccc2ncccc2c1,pKAH1,3.99,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1957,,AH -1957,Clc1ccc2ncccc2c1,pKAH1,4.10,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1957,,AH -1957,Clc1ccc2ncccc2c1,pKAH1,3.27,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1957,,AH -1958,Clc1ccc2cccnc2c1,pKAH1,3.85,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 7-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1958,,AH -1959,Clc1cccc2cccnc12,pKAH1,3.12,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 8-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1959,,AH -1963,CCOc1ccc2nccc(Cl)c2c1,pKAH1,3.82,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1963,,AH -1964,Fc1ccc2nccc(Cl)c2c1,pKAH1,2.95,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1964,,AH -1965,Fc1ccc2c(Cl)ccnc2c1,pKAH1,3.04,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 4-chloro-7-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1965,,AH -1966,Oc1ccc(Cl)c2cccnc12,pKAH1,3.8,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1966,,AH -1966,Oc1ccc(Cl)c2cccnc12,pKAH2,8.7,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1966,,AH -1967,Oc1c(Cl)ccc2cccnc12,pKAH1,4.0,20,pk1 estimated from results for ethanol solutions,,Uncertain,A44,,,"quinoline, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1967,,AH -1967,Oc1c(Cl)ccc2cccnc12,pKAH2,7.7,20,pk1 estimated from results for ethanol solutions,,Uncertain,A44,,,"quinoline, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1967,,AH -1968,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,pKB,11.10,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-chloro-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1968,,B -1968,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,pKAH2,6.80,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-chloro-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1968,,AH -1969,COc1ccc2nccc(Cl)c2c1,pKAH1,3.93,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1969,,AH -1970,COc1ccc2c(Cl)ccnc2c1,pKAH1,4.32,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 4-chloro-7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1970,,AH -1971,Cc1ccc2nccc(Cl)c2c1,pKAH1,3.96,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1971,,AH -1972,Cc1ccc2c(Cl)ccnc2c1,pKAH1,4.00,25,Predicted from additivity of substituent effects,,Uncertain,B3,,,"quinoline, 4-chloro-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1972,,AH -1973,Nc1cc(N)c2ccccc2n1,pKAH1,9.40,20,C=0.025,E3bg,Approximate,A39,,,"quinoline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1973,,AH -1974,Nc1cc(N)c2cccnc2c1O,pKAH1,6.96,20,No details,,Uncertain,A44,,,"quinoline, 5,7-diamino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1974,,AH -1974,Nc1cc(N)c2cccnc2c1O,pKAH2,10.83,20,No details,,Uncertain,A44,,,"quinoline, 5,7-diamino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1974,,AH -1975,Clc1ccc2nccc(Cl)c2c1,pKAH1,2.81,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin1975,,AH -1976,Clc1ccc2c(Cl)ccnc2c1,pKAH1,2.80,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 4,7-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1976,,AH -1977,Oc1c(Cl)cc(Cl)c2cccnc12,pKAH1,1.89,,,O,,N6,,,"quinoline, 5,7-dichloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1977,,AH -1977,Oc1c(Cl)cc(Cl)c2cccnc12,pKAH2,7.62,,,O,,N6,,,"quinoline, 5,7-dichloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1977,,AH -1981,CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12,pKAH1,10.20,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1981,,AH -1981,CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12,pKAH2,8.73,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1981,,AH -1981,CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12,pKAH2,-7.83,30,In aq. H2SO4 solutions,O6,Uncertain,I6,,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1981,,AH -1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,pKAH1,10.2,30,"I=0.1, ""mixed"" constants",E3bg,Uncertain,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1982,,AH -1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,pKAH2,3.48,30,"I=0.1, ""mixed"" constants",E3bg,Approximate,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1982,,AH -1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,pKAH2,3.49,30,"I=0.1, ""mixed"" constant",O5,Approximate,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1982,,AH -1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,pKAH3,-1.33,30,In aq. H2SO4 solutions,O6,Uncertain,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1982,,AH -1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,pKAH1,10.13,20,"I=0.0002 (K1), 0.009 (K2)",E3b,Approximate,C31,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1982,,AH -1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,pKAH2,3.39,20,"I=0.0002 (K1), 0.009 (K2)",E3b,Approximate,C31,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1982,,AH -1983,CCN(CC)Cc1ccc2cccnc2c1O,pKAH1,2.9,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1983,,AH -1983,CCN(CC)Cc1ccc2cccnc2c1O,pKAH2,7.2,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1983,,AH -1983,CCN(CC)Cc1ccc2cccnc2c1O,pKAH3,11.3,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1983,,AH -1986,Cn1ccc(=N)c2ccccc21,pKAH1,12.4,21,"C=0.01, as hydriodide, ""mixed"" constant",E3bg,Uncertain,A67,,,"quinoline, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1986,,AH -1987,Cn1c(=O)ccc2ccccc21,pKAH1,-0.71,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"quinoline, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1987,,AH -1988,Cn1ccc(=O)c2ccccc21,pKAH1,2.36,30,"I=0.1, ""mixed"" constant",O5,Approximate,T14,,,"quinoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1988,,AH -1989,Cn1cccc2c(=O)cccc1-2,pKAH1,6.09,20,C=0.01,E3bg,Approximate,M29,,,"quinoline, 1,5-dihydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1989,,AH -1990,Cn1cccc2ccc(=O)cc1-2,pKAH1,5.53,20,C=0.01,E3bg,Approximate,M29,,,"quinoline, 1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1990,,AH -1993,Oc1cc(O)c2ccccc2n1,pKAH1,0.76,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,A50,,,"quinoline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1993,,AH -1993,Oc1cc(O)c2ccccc2n1,pKAH2,5.90,20,"C=10-4, buffer concn. 0.01M",O5,Approximate,A50,,,"quinoline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1993,,AH -1994,Cc1cc2ccccc2nc1C,pKAH1,4.94,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1994,,AH -1995,Cc1cc(C)c2ccccc2n1,pKAH1,5.12,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1995,,AH -1996,Cc1ccc2nc(C)ccc2c1,pKAH1,6.1,25,pH-dependence of distribution between water and org. solvent,,Uncertain,G33,,,"quinoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1996,,AH -1996,Cc1ccc2nc(C)ccc2c1,pKAH1,5.46,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1996,,AH -1997,Cc1ccc2ccc(C)nc2c1,pKAH1,5.02,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1997,,AH -1998,Cc1ccc2cccc(C)c2n1,pKAH1,4.11,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin1998,,AH -1999,CN(C)Cc1ccc2cccnc2c1O,pKAH1,2.4,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1999,,AH -1999,CN(C)Cc1ccc2cccnc2c1O,pKAH2,7.8,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1999,,AH -1999,CN(C)Cc1ccc2cccnc2c1O,pKAH3,11.0,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin1999,,AH -2000,Fc1cnc2ccccc2c1,pKAH1,2.64,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2000,,AH -2000,Fc1cnc2ccccc2c1,pKAH1,2.75,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2000,,AH -2001,Fc1cccc2ncccc12,pKAH1,3.95,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2001,,AH -2001,Fc1cccc2ncccc12,pKAH1,3.96,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2001,,AH -2002,Fc1ccc2ncccc2c1,pKAH1,4.31,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2002,,AH -2002,Fc1ccc2ncccc2c1,pKAH1,4.25,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2002,,AH -2003,Fc1ccc2cccnc2c1,pKAH1,4.31,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 7-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2003,,AH -2004,Fc1cccc2cccnc12,pKAH1,3.34,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 8-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2004,,AH -2004,Fc1cccc2cccnc12,pKAH1,3.41,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 8-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2004,,AH -2005,Oc1ccc2ccccc2n1,pKAH1,-0.31,20,C=5x10-4 in aq. H2SO4 solutions,O6,Approximate,A50,,,"quinoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2005,,AH -2005,Oc1ccc2ccccc2n1,pKAH2,11.76,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2005,,AH -2006,Oc1cnc2ccccc2c1,pKAH1,4.28,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2006,,AH -2006,Oc1cnc2ccccc2c1,pKAH2,8.08,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2006,,AH -2006,Oc1cnc2ccccc2c1,pKAH1,4.18,25,In acetate buffers,O5,Approximate,B144,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2006,,AH -2006,Oc1cnc2ccccc2c1,pKAH2,8.09,20,C=0.002,E3bg,Approximate,A57,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2006,,AH -2008,Oc1cccc2ncccc12,pKAH1,5.18,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2008,,AH -2008,Oc1cccc2ncccc12,pKAH2,8.56,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2008,,AH -2009,Oc1ccc2ncccc2c1,pKAH1,5.15,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2009,,AH -2009,Oc1ccc2ncccc2c1,pKAH2,8.90,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2009,,AH -2010,Oc1ccc2cccnc2c1,pKAH1,5.46,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2010,,AH -2010,Oc1ccc2cccnc2c1,pKAH2,8.87,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2010,,AH -2011,Oc1cccc2cccnc12,pKAH1,5.017,20,(c) I=0.009 to 1.3,"E3c, E3bg, R4",Reliable,N11,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH2,9.812,25,I=0.009 to 1.3,"E3c, E3bg, R4",Reliable,N11,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH1,4.910,25,"(c), I=0.002 to 4.0","O5, R4",Reliable,N11,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH2,9.814,25,"(c), I=0.002 to 4.0","O5, R4",Reliable,N11,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH1,5.11,20,C=0.004,E3bg,Approximate,A40,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH2,9.91,20,C=0.004,E3bg,Approximate,A40,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH1,5.09,20,I=0.02,E3bg,Approximate,L1,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH2,9.82,20,I=0.02,E3bg,Approximate,L1,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKB,9.09,not_stated,I=0.02,O5,Uncertain,P36,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,B -2011,Oc1cccc2cccnc12,pKAH2,9.71,not_stated,I=0.02,O5,Uncertain,P36,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH1,4.88,20+3,I=0.1,O5,Uncertain,I4,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH2,9.89,20+3,I=0.1,O5,Uncertain,I4,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH1,5.13,20,I=0.1,Solubility,Uncertain,I4,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH2,9.82,20,I=0.1,Solubility,Uncertain,I4,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH1,4.5,18,Insufficient details,O,Uncertain,K49,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2011,Oc1cccc2cccnc12,pKAH2,9.7,18,Insufficient details,O,Uncertain,K49,,"- Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2011,,AH -2012,Cc1cc2cccc(O)c2nc1C,pKAH1,5.87,25+3,"I=0.1, ""mixed"" constants",O5,Uncertain,P34,,,"quinoline, 8-hydroxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2012,,AH -2012,Cc1cc2cccc(O)c2nc1C,pKAH2,10.20,25+3,"I=0.1, ""mixed"" constants",O5,Uncertain,P34,,,"quinoline, 8-hydroxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2012,,AH -2013,Cc1cc(C)c2cccc(O)c2n1,pKB,7.80,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2013,,B -2013,Cc1cc(C)c2cccc(O)c2n1,pKAH2,10.60,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2013,,AH -2014,Cc1cnc2c(O)cccc2c1C,pKB,8.20,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2014,,B -2014,Cc1cnc2c(O)cccc2c1C,pKAH2,10.05,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2014,,AH -2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,pKAH1,2.514,25,I=0.009 to 1.2,"E3bg, R4",Approximate,N10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2016,,AH -2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,pKAH2,7.417,25,I=0.009 to 1.2,"E3bg, R4",Approximate,N10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2016,,AH -2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,pKAH1,2.61,,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2016,,AH -2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,pKAH2,7.768,,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2016,,AH -2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,pKAH1,2.42,50,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2016,,AH -2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,pKAH2,7.267,50,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2016,,AH -2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,pKB,11.55,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2016,,B -2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,pKAH2,7.15,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2016,,AH -2017,Cc1ccc2cccc(O)c2n1,pKB,8.45,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2017,,B -2017,Cc1ccc2cccc(O)c2n1,pKAH2,10.31,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2017,,AH -2017,Cc1ccc2cccc(O)c2n1,pKAH1,5.608,25,,E,,N7,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2017,,AH -2017,Cc1ccc2cccc(O)c2n1,pKAH2,10.161,25,,E,,N7,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2017,,AH -2018,Cc1cnc2c(O)cccc2c1,pKAH1,4.94,25+3,"I=0.1, ""mixed"" constant",O5,Uncertain,P34,,,"quinoline, 8-hydroxyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2018,,AH -2018,Cc1cnc2c(O)cccc2c1,pKAH2,9.75,25+3,"I=0.1, ""mixed"" constant",O5,Uncertain,P34,,,"quinoline, 8-hydroxyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2018,,AH -2019,Cc1ccnc2c(O)cccc12,pKB,8.44,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2019,,B -2019,Cc1ccnc2c(O)cccc12,pKAH2,9.99,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2019,,AH -2022,Cc1cc(O)c2ncccc2c1S(=O)(=O)O,pKB,9.80,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-6-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2022,,B -2022,Cc1cc(O)c2ncccc2c1S(=O)(=O)O,pKAH2,8.70,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-6-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2022,,AH -2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,pKAH1,3.41,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2023,,AH -2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,pKAH2,7.82,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2023,,AH -2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,pKAH1,3.14,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2023,,AH -2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,pKAH2,7.494,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2023,,AH -2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,pKAH1,2.98,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2023,,AH -2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,pKAH2,7.254,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2023,,AH -2024,O=Nc1ccc(O)c2ncccc12,pKAH1,2.40,14+3,"I=0.1, solution was 2% in ethanol",O5,Uncertain,I12,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2024,,AH -2024,O=Nc1ccc(O)c2ncccc12,pKAH2,7.75,14+3,"I=0.1, solution was 2% in ethanol",O5,Uncertain,I12,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2024,,AH -2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,pKAH1,1.95,25,,"E, g",,N13,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2025,,AH -2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,pKAH2,5.75,25,,"E, g",,N13,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2025,,AH -2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,pKAH1,1.93,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2025,,AH -2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,pKAH2,5.919,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2025,,AH -2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,pKAH1,1.94,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2025,,AH -2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,pKAH2,5.605,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2025,,AH -2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,pKAH1,3.65,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2026,,AH -2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,pKAH2,8.180,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2026,,AH -2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,pKAH1,3.41,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2026,,AH -2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,pKAH2,7.845,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2026,,AH -2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,pKAH1,3.27,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2026,,AH -2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,pKAH2,7.610,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2026,,AH -2027,Oc1c(CN2CCCCC2)ccc2cccnc12,pKAH1,1.7,not_stated,,O5,Uncertain,P35,,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2027,,AH -2027,Oc1c(CN2CCCCC2)ccc2cccnc12,pKAH2,6.6,not_stated,,O5,Uncertain,P35,,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2027,,AH -2027,Oc1c(CN2CCCCC2)ccc2cccnc12,pKAH3,10.9,not_stated,,O5,Uncertain,P35,,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2027,,AH -2028,COc1ccc2nccc(CC3CCCCN3O)c2c1,pKAH1,9.3,30,"I=0.1, ""mixed"" constants",E3bg,Uncertain,I6,,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2028,,AH -2028,COc1ccc2nccc(CC3CCCCN3O)c2c1,pKAH2,4.36,30,"I=0.1, ""mixed"" constants",E3bg,Approximate,I6,,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2028,,AH -2028,COc1ccc2nccc(CC3CCCCN3O)c2c1,pKAH2,4.34,30,"I=0.1, ""mixed"" constants",O5,Approximate,I6,,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2028,,AH -2029,CCCc1ccc(O)c2ncccc12,pKAH1,5.0,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 8-hydroxy-5-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2029,,AH -2029,CCCc1ccc(O)c2ncccc12,pKAH2,9.7,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 8-hydroxy-5-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2029,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH1,4.112,25,I=0.04 to 1.3,"E1ch, R4",Reliable,N12,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH2,8.757,25,I=0.04 to 1.3,"E1ch, R4",Reliable,N12,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH1,4.092,25,I=0.002 to 1.2,"E3bg, R4",Approximate,N10,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH2,8.776,25,I=0.002 to 1.2,"E3bg, R4",Approximate,N10,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH1,4.405,0,I=0.002 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH2,9.125,0,I=0.002 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH1,3.813,50,I=0.002 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH2,8.491,50,I=0.002 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH1,4.18,20,C=0.005,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH2,8.80,20,C=0.005,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKB,10.10,not_stated,Visual comparisons,E3bg,Approximate,A150,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,B -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH2,8.10,,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKB,9.93,not_stated,Visual comparisons,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,B -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH2,8.86,not_stated,Visual comparisons,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH1,3.84,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R16,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2030,O=S(=O)(O)c1ccc(O)c2ncccc12,pKAH2,8.35,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R16,,,"quinoline, 8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2030,,AH -2031,Oc1ccc(C(F)(F)F)c2cccnc12,pKAH1,1.8,25,"Corrected from results in 50% ethanol, pK2 could not be measured because of decomposition",E3bg,Uncertain,B43,,,"quinoline, 8-hydroxy-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2031,,AH -2032,Oc1cc(C(F)(F)F)cc2cccnc12,pKAH1,2.6,25,Corrected from results in 50% ethanol,E3bg,Uncertain,B43,,,"quinoline, 8-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2032,,AH -2032,Oc1cc(C(F)(F)F)cc2cccnc12,pKAH2,10.10,25,I=0.05,E3bg,Uncertain,B43,,,"quinoline, 8-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2032,,AH -2033,Oc1c(C(F)(F)F)ccc2cccnc12,pKAH1,2.4,25,Corrected from results in 50% ethanol,E3bg,Uncertain,B43,,"- For pKs of some 5-substituted 8-hydroxyquinolines in 50 and 75% dioxan, see ref. T11","quinoline, 8-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2033,,AH -2033,Oc1c(C(F)(F)F)ccc2cccnc12,pKAH2,9.08,25,I=0.05,E3bg,Uncertain,B43,,"- For pKs of some 5-substituted 8-hydroxyquinolines in 50 and 75% dioxan, see ref. T11","quinoline, 8-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2033,,AH -2035,COc1cc(NCCCCC(C)NC(C)C)c2ncccc2c1,pKAH1,8.13,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-(5-isopropylamino-5-methylpentylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2035,,AH -2037,Sc1ccc2ccccc2n1,pKAH1,-1.44,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"quinoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2037,,AH -2037,Sc1ccc2ccccc2n1,pKAH2,10.25,20,C=10-4,O5,Approximate,A28,,,"quinoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2037,,AH -2038,Sc1cnc2ccccc2c1,pKAH1,2.29,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2038,,AH -2038,Sc1cnc2ccccc2c1,pKAH2,6.17,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2038,,AH -2039,Sc1ccnc2ccccc12,pKAH1,0.77,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A28,,,"quinoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2039,,AH -2039,Sc1ccnc2ccccc12,pKAH2,8.87,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2039,,AH -2040,Sc1cccc2ncccc12,pKAH1,3.27,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2040,,AH -2040,Sc1cccc2ncccc12,pKAH2,6.52,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2040,,AH -2041,Sc1ccc2ncccc2c1,pKAH1,3.91,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2041,,AH -2041,Sc1ccc2ncccc2c1,pKAH2,6.5,20,C=2.5x10-5,O5,Uncertain,A28,,,"quinoline, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2041,,AH -2042,Sc1cccc2cccnc12,pKAH1,2.01,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2042,,AH -2042,Sc1cccc2cccnc12,pKAH2,8.33,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2042,,AH -2046,COc1ccc2ccccc2n1,pKAH1,3.16,20,C=0.001,E3bg,Approximate,A50,,,"quinoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2046,,AH -2047,COc1ccnc2ccccc12,pKAH1,6.45,30,"I=0.1, ""mixed"" constant",O5,Approximate,T14,,,"quinoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2047,,AH -2048,COc1ccc2ncccc2c1,pKAH1,5.03,20,C=0.01,E3bg,Approximate,M29,,,"quinoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2048,,AH -2049,COc1cccc2cccnc12,pKB,8.99,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2049,,B -2050,COc1cccc2ccc(C)nc12,pKB,8.30,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2050,,B -2051,COC(=O)c1ccc2ccccc2n1,pKAH1,1.748,25,,E3bg,Reliable,L65,,,"quinoline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2051,,AH -2051,COC(=O)c1ccc2ccccc2n1,pKAH1,1.761,25,,O5,Reliable,L65,,,"quinoline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2051,,AH -2052,COC(=O)c1ccc2ncccc2c1,pKAH1,3.80,25,,O5,Approximate,L65,,,"quinoline, 6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2052,,AH -2053,Cc1ccc2ccccc2n1,pKAH1,5.71,22+2,"C=0.005, I=0.005",E3dg,Approximate,P57,,- Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2053,,AH -2053,Cc1ccc2ccccc2n1,pKAH1,5.83,20,Acetate buffers,O5,Approximate,R15,,- Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2053,,AH -2053,Cc1ccc2ccccc2n1,pKAH1,5.65,25,Insufficient details,E3b,Uncertain,P9,,- Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2053,,AH -2053,Cc1ccc2ccccc2n1,pKAH1,5.42,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,- Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2053,,AH -2053,Cc1ccc2ccccc2n1,pKAH1,5.69,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,- Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2053,,AH -2054,Cc1cnc2ccccc2c1,pKAH1,5.17,20,Acetate buffers,O5,Approximate,R15,,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2054,,AH -2054,Cc1cnc2ccccc2c1,pKAH1,5.14,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2054,,AH -2054,Cc1cnc2ccccc2c1,pKAH1,4.54,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2054,,AH -2055,Cc1ccnc2ccccc12,pKAH1,5.67,20,Acetate buffers,O5,Approximate,R15,,- Other measurement: G33,"quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2055,,AH -2055,Cc1ccnc2ccccc12,pKAH1,5.20,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,- Other measurement: G33,"quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2055,,AH -2055,Cc1ccnc2ccccc12,pKAH1,5.59,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,- Other measurement: G33,"quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2055,,AH -2056,Cc1cccc2ncccc12,pKAH1,5.20,20,Acetate buffers,O5,Approximate,R15,,,"quinoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2056,,AH -2056,Cc1cccc2ncccc12,pKAH1,4.62,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2056,,AH -2057,Cc1ccc2ncccc2c1,pKAH1,5.22,20,Acetate buffers,O5,Approximate,R15,,- Other measurement: G33,"quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2057,,AH -2057,Cc1ccc2ncccc2c1,pKAH1,4.92,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,- Other measurement: G33,"quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2057,,AH -2057,Cc1ccc2ncccc2c1,pKAH1,5.15,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,- Other measurement: G33,"quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2057,,AH -2058,Cc1ccc2cccnc2c1,pKAH1,5.34,20,Acetate buffers,O5,Approximate,R15,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2058,,AH -2058,Cc1ccc2cccnc2c1,pKAH1,5.08,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2058,,AH -2058,Cc1ccc2cccnc2c1,pKAH1,5.29,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2058,,AH -2058,Cc1ccc2cccnc2c1,pKAH1,8.72,not_stated,Corrected from results in 10% ethanol,"E, quinh.",Uncertain,P45,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2058,,AH -2059,Cc1cccc2cccnc12,pKAH1,5.05,20,Acetate buffers,O5,Approximate,R15,,- Other measurement: G33,"quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2059,,AH -2059,Cc1cccc2cccnc12,pKAH1,4.60,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,- Other measurement: G33,"quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2059,,AH -2059,Cc1cccc2cccnc12,pKAH1,4.91,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,- Other measurement: G33,"quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2059,,AH -2060,CSc1ccc2ccccc2n1,pKAH1,3.67,20,C=5x10-5,O5,Approximate,A28,,,"quinoline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2060,,AH -2061,CSc1cnc2ccccc2c1,pKAH1,3.84,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2061,,AH -2062,CSc1ccnc2ccccc12,pKAH1,5.85,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2062,,AH -2063,CSc1cccc2ncccc12,pKAH1,4.46,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2063,,AH -2064,CSc1ccc2ncccc2c1,pKAH1,4.71,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2064,,AH -2065,CSc1cccc2cccnc12,pKAH1,3.46,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2065,,AH -2066,O=[N+]([O-])c1cnc2ccccc2c1,pKAH1,1.03,25,In aq. H2SO4 solutions,O6,Approximate,B144,,,"quinoline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2066,,AH -2067,O=[N+]([O-])c1cccc2ncccc12,pKAH1,2.69,20,C=4x10-5,O5,Approximate,A72,,,"quinoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2067,,AH -2068,O=[N+]([O-])c1ccc2ncccc2c1,pKAH1,2.72,20,C=4x10-5,O5,Approximate,A72,,,"quinoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2068,,AH -2069,O=[N+]([O-])c1ccc2cccnc2c1,pKAH1,2.40,20,C=8x10-5,O5,Approximate,A72,,,"quinoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2069,,AH -2070,O=[N+]([O-])c1cccc2cccnc12,pKAH1,2.55,20,C=1.5x10-4,O5,Approximate,A72,,,"quinoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2070,,AH -2071,c1ccc2c(c1)CCCN2,pKAH1,5.03,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,,,"quinoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2071,,AH -2072,Oc1cccc2c1NCCC2,pKAH1,5.5,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 1,2,3,4-tetrahydro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2072,,AH -2072,Oc1cccc2c1NCCC2,pKAH2,9.4,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 1,2,3,4-tetrahydro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2072,,AH -2073,FC(F)(F)c1cccc2ncccc12,pKB,10.90,,No details,"E, quinh.",Uncertain,P45,,,"quinoline, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2073,,B -2074,FC(F)(F)c1ccc2cccnc2c1,pKB,10.84,,No details,"E, quinh.",Uncertain,P45,,,"quinoline, 7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2074,,B -2075,Cc1cc2cccc(C)c2nc1C,pKAH1,4.42,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,3,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2075,,AH -2076,Cc1cc(C)c2cccc(C)c2n1,pKAH1,4.48,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,4,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2076,,AH -2079,CN1CC(=O)Cc2ccccc21,pKAH1,5.39,20,C=0.01,E3bg,Approximate,M29,,,1-Methyl-3-quinolone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2079,,AH -2082,ON=Cc1ccnc2ccccc12,pKAH1,4.52,20,"C=10-4, 0.01M acetate and borate buffers",O5,Approximate,M31,,,Quinoline-4-aldoxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2082,,AH -2082,ON=Cc1ccnc2ccccc12,pKAH2,10.46,20,"C=10-4, 0.01M acetate and borate buffers",O5,Approximate,M31,,,Quinoline-4-aldoxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2082,,AH -2084,[O-][n+]1cccc2ccccc21,pKAH1,0.70,,,O,,K63,,,Quinoline 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2084,,AH -2085,Nc1cc[n+]([O-])c2ccccc12,pKAH2,-6.55,,In aq. H2SO4 solutions,O,,H50,,,"Quinoline 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2085,,AH -2086,[O-][n+]1c(O)ccc2ccccc21,pKAH1,<1,20,,E3bg,Uncertain,A52,,,"Quinoline 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2086,,AH -2086,[O-][n+]1c(O)ccc2ccccc21,pKAH2,6.89,20,,E3bg,Approximate,A52,,,"Quinoline 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2086,,AH -2087,C1CN2CCC1CC2,pKAH1,11.49,0,"I not given, ""mixed"" constant",E3dg,Uncertain,P10,,,Quinuclidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2087,,AH -2087,C1CN2CCC1CC2,pKAH1,10.65,22,No details,,Uncertain,W20,,,Quinuclidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2087,,AH -2087,C1CN2CCC1CC2,pKAH1,10.95,25,No details,,Uncertain,G58,,,Quinuclidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2087,,AH -2088,NC(=O)C1CN2CCC1CC2,pKAH1,9.67,25,No details,,Uncertain,G58,,,"quinuclidine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2088,,AH -2089,N#CC1CN2CCC1CC2,pKAH1,7.81,25,No details,,Uncertain,G58,,,"quinuclidine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2089,,AH -2090,CN(C)c1ccc(C2CN3CCC2CC3)cc1,pKAH1,10.29,25,No details,,Uncertain,G58,,,"quinuclidine, 3-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2090,,AH -2091,COC(=O)C1CN2CCC1CC2,pKAH1,9.40,25,No details,,Uncertain,G58,,,"quinuclidine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2091,,AH -2092,c1ccc(C2CN3CCC2CC3)cc1,pKAH1,10.23,25,No details,,Uncertain,G58,,,"quinuclidine, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2092,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,5.532,25,I=0.004 to 0.008,E3bh,Reliable,S29,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,5.68,20,"I=0.15, concentration constant",,Approximate,H40,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,5.48,20,C=0.025,E3bg,Approximate,A39,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH2,12.3,20,C=0.025,E3bg,Uncertain,A39,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,5.55,25,"Self buffers, I<10-4",O5,Approximate,W4,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH2,12.78,25,From hydrolytic equilibria,"O7, R4",Uncertain,W4,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,5.53,18+1,C=0.01,E3bg,Approximate,D14,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,5.48,25+1,C=0.01,E3bg,Approximate,D14,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,5.43,25,C=0.01,E,,P7,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH2,11.70,25,C=0.01,E,,P7,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKB,8.6,,C=0.01,E,,E15,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,B -2101,c1ccc2[nH]cnc2c1,pKAH2,12.7,,C=0.01,E,,E15,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,6.00,4+1,I=0.16 (NaNO3) fH+ assumed equal to 0.81,E3dg,Uncertain,L5,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,5.58,25,I=0.16 (NaNO3) fH+ assumed equal to 0.81,E3dg,Uncertain,L5,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2101,c1ccc2[nH]cnc2c1,pKAH1,5.36,35,I=0.16 (NaNO3) fH+ assumed equal to 0.81,E3dg,Uncertain,L5,,"- Other measurement: T5 -For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2101,,AH -2102,Nc1nc2ccccc2[nH]1,pKAH1,7.51,20,C=0.007,E3bg,Approximate,A39,,,"benzimidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2102,,AH -2107,Cc1nc2cccc(N)c2n1C,pKAH1,6.66,,,E3,,E14,,,"benzimidazole, 4-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2107,,AH -2107,Cc1nc2cccc(N)c2n1C,pKAH2,2.35,,,E3,,E14,,,"benzimidazole, 4-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2107,,AH -2108,Cc1nc2cc(N)ccc2n1C,pKAH1,7.00,,,E3,,E14,,,"benzimidazole, 5-amino-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2108,,AH -2108,Cc1nc2cc(N)ccc2n1C,pKAH2,3.38,,,E3,,E14,,,"benzimidazole, 5-amino-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2108,,AH -2110,NCc1nc2ccccc2[nH]1,pKAH1,7.69,20,I=0.1 (KCl),E1ch,Approximate,I13,,,"benzimidazole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2110,,AH -2110,NCc1nc2ccccc2[nH]1,pKAH2,3.46,20,I=0.1 (KCl),E1ch,Approximate,I13,,,"benzimidazole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2110,,AH -2112,Cn1cnc2cccc(N)c21,pKAH1,5.79,,,E3,,E14,,,"benzimidazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2112,,AH -2112,Cn1cnc2cccc(N)c21,pKAH2,2.36,,,E3,,E14,,,"benzimidazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2112,,AH -2113,Cn1cnc2cc(N)ccc21,pKAH1,6.31,25+1,"C=0.01, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2113,,AH -2113,Cn1cnc2cc(N)ccc21,pKAH2,2.86,25+1,"C=0.01, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2113,,AH -2113,Cn1cnc2cc(N)ccc21,pKAH1,6.21,,"C=0.01, as dihydrochloride",E3,,E14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2113,,AH -2113,Cn1cnc2cc(N)ccc21,pKAH2,3.29,,"C=0.01, as dihydrochloride",E3,,E14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2113,,AH -2119,c1ccc(Cc2nc3ccccc3[nH]2)cc1,pKB1,8.9,,,E,,E15,,,"benzimidazole, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2119,,B -2119,c1ccc(Cc2nc3ccccc3[nH]2)cc1,pKAH2,12.7,,,E,,E15,,,"benzimidazole, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2119,,AH -2121,CCCCn1cnc2ccccc21,pKAH1,5.29,25+1,C=0.004,E3bg,Approximate,D14,,,"benzimidazole, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2121,,AH -2122,Clc1nc2ccccc2[nH]1,pKB1,11.4,9.6,,E,,E15,,,"benzimidazole, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2122,,B -2122,Clc1nc2ccccc2[nH]1,pKAH2,9.6,9.6,,E,,E15,,,"benzimidazole, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2122,,AH -2126,Cc1nc2cc(N)c(N)cc2[nH]1,pKB1,11.9,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2126,,B -2126,Cc1nc2cc(N)c(N)cc2[nH]1,pKB2,10.7,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2126,,B -2126,Cc1nc2cc(N)c(N)cc2[nH]1,pKB3,6.5,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2126,,B -2126,Cc1nc2cc(N)c(N)cc2[nH]1,pKAH4,10.9,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2126,,AH -2128,Cc1nc2ccccc2n1C,pKAH1,6.55,,,E3,,E14,,,"benzimidazole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2128,,AH -2130,Cc1cc2nc[nH]c2cc1C,pKAH1,5.96,25+1,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2130,,AH -2130,Cc1cc2nc[nH]c2cc1C,pKAH1,6.09,20,C=0.002,E3bg,Approximate,B119,,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2130,,AH -2130,Cc1cc2nc[nH]c2cc1C,pKAH2,12.52,20,No details,E3bg,Uncertain,B119,,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2130,,AH -2131,CN(C)c1nc2ccccc2[nH]1,pKB1,6.6,,,E,,E15,,,"benzimidazole, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2131,,B -2131,CN(C)c1nc2ccccc2[nH]1,pKAH2,11.5,,,E,,E15,,,"benzimidazole, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2131,,AH -2132,Cc1nc2cc([N+](=O)[O-])ccc2n1C,pKAH1,4.40,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1,2-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2132,,AH -2133,Cc1nc2ccc([N+](=O)[O-])cc2n1C,pKAH1,4.20,25,"In mono-, di-, and trichloracetate buffers",O5,Approximate,R19,,,"benzimidazole, 1,2-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2133,,AH -2135,CCn1cnc2ccccc21,pKAH1,5.59,25+1,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2135,,AH -2135,CCn1cnc2ccccc21,pKAH1,5.67,25+1,"C=0.008, as hydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2135,,AH -2136,CCc1nc2ccccc2[nH]1,pKAH1,6.18,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2136,,AH -2136,CCc1nc2ccccc2[nH]1,pKAH1,6.90,4+1,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2136,,AH -2136,CCc1nc2ccccc2[nH]1,pKAH1,6.27,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2136,,AH -2136,CCc1nc2ccccc2[nH]1,pKAH1,6.14,35,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2136,,AH -2137,OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O,pKAH1,3.97,25+1,"C=0.01, as hydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-glucopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2137,,AH -2138,Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C,pKAH1,4.60,25+1,C=0.007,E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-glucopyranosyl-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2138,,AH -2139,Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,pKAH1,4.29,25+1,C=0.006,E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-glucopyranosyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2139,,AH -2140,Oc1nc2ccccc2[nH]1,pKB1,11.6,,C=5x10-5,E,,E15,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2140,,B -2140,Oc1nc2ccccc2[nH]1,pKAH2,12.7,,C=5x10-5,E,,E15,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2140,,AH -2140,Oc1nc2ccccc2[nH]1,pKAH1,-1.7,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,B113,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2140,,AH -2140,Oc1nc2ccccc2[nH]1,pKAH2,11.99,20,C=5x10-5,O5,Approximate,B113,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2140,,AH -2141,OCCn1cnc2ccccc21,pKAH1,5.26,25+1,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2141,,AH -2142,OCn1cnc2ccccc21,pKAH1,5.41,25+1,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2142,,AH -2143,OCc1nc2ccccc2[nH]1,pKB1,8.4,,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E,,E15,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2143,,B -2143,OCc1nc2ccccc2[nH]1,pKAH2,10.6,,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E,,E15,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2143,,AH -2143,OCc1nc2ccccc2[nH]1,pKAH1,5.40,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2143,,AH -2143,OCc1nc2ccccc2[nH]1,pKAH2,11.55,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2143,,AH -2144,Cn1c(CO)nc2ccccc21,pKAH1,5.55,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2144,,AH -2144,Cn1c(CO)nc2ccccc21,pKAH2,11.45,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2144,,AH -2145,CC(C)n1cnc2ccccc21,pKAH1,5.71,25,C=0.011,E3bg,Approximate,D14,,,"benzimidazole, 1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2145,,AH -2146,CC(C)c1nc2ccccc2[nH]1,pKAH1,6.21,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2146,,AH -2147,COC(=O)Cc1nc2ccccc2[nH]1,pKB1,9.4,,,E,,E15,,,"benzimidazole, 2-methoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2147,,B -2147,COC(=O)Cc1nc2ccccc2[nH]1,pKAH2,11.7,,,E,,E15,,,"benzimidazole, 2-methoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2147,,AH -2148,Cn1cnc2ccccc21,pKAH1,5.54,25+1,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2148,,AH -2148,Cn1cnc2ccccc21,pKAH1,5.66,25+1,"C=0.009, as hydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2148,,AH -2148,Cn1cnc2ccccc21,pKAH1,5.57,25+1,"C=0.009, as hydrochloride",E3,,E14,,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2148,,AH -2149,Cc1nc2ccccc2[nH]1,pKAH1,6.190,25,I=0.0025 to 0.005,E3bh,Reliable,S29,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2149,,AH -2149,Cc1nc2ccccc2[nH]1,pKAH1,6.17,25+1,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2149,,AH -2149,Cc1nc2ccccc2[nH]1,pKAH1,6.15,25,C=0.002,E,,P7,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2149,,AH -2149,Cc1nc2ccccc2[nH]1,pKAH2,11.48,25,C=0.002,E,,P7,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2149,,AH -2149,Cc1nc2ccccc2[nH]1,pKB1,8.3,,C=0.002,E,,E15,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2149,,B -2149,Cc1nc2ccccc2[nH]1,pKAH2,10.5,,C=0.002,E,,E15,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2149,,AH -2149,Cc1nc2ccccc2[nH]1,pKAH1,6.96,4+1,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2149,,AH -2149,Cc1nc2ccccc2[nH]1,pKAH1,6.29,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2149,,AH -2149,Cc1nc2ccccc2[nH]1,pKAH1,6.18,35,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2149,,AH -2152,Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1,pKAH1,0.7,,,E,,E15,,,"benzimidazole, 2-methyl-5,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2152,,AH -2152,Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1,pKB2,11.2,,,E,,E15,,,"benzimidazole, 2-methyl-5,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2152,,B -2153,Cn1cnc2c([N+](=O)[O-])cccc21,pKAH1,3.86,25,"In mono-, di-, and trichloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2153,,AH -2154,Cn1cnc2cc([N+](=O)[O-])ccc21,pKAH1,3.40,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2154,,AH -2155,Cn1cnc2ccc([N+](=O)[O-])cc21,pKAH1,3.67,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2155,,AH -2156,Cn1cnc2cccc([N+](=O)[O-])c21,pKAH1,3.25,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2156,,AH -2158,Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,pKAH1,4.15,25+1,C=0.0024,E3bg,Approximate,D14,,,"benzimidazole, 5-methyl-1-β-D-xylopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2158,,AH -2162,c1ccc(CCc2nc3ccccc3[nH]2)cc1,pKB1,7.9,,,E,,E15,,,"benzimidazole, 2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2162,,B -2162,c1ccc(CCc2nc3ccccc3[nH]2)cc1,pKAH2,11.4,,,E,,E15,,,"benzimidazole, 2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2162,,AH -2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,pKAH1,5.23,25,"Self-buffers, I<10-4",O5,Approximate,W4,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2163,,AH -2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,pKAH2,11.91,25,From hydrolytic equilibria,"O7, R4",Approximate,W4,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2163,,AH -2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,pKB1,9.2,,From hydrolytic equilibria,E,,E15,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2163,,B -2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,pKAH2,12.5,,From hydrolytic equilibria,E,,E15,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2163,,AH -2165,CCCn1cnc2ccccc21,pKAH1,5.44,25,C=0.0051,E3bg,Approximate,D14,,,"benzimidazole, 1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2165,,AH -2166,c1cncc(-c2nc3ccccc3[nH]2)c1,pKB1,12,,,E,,E15,,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2166,,B -2166,c1cncc(-c2nc3ccccc3[nH]2)c1,pKB2,11.3,,,E,,E15,,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2166,,B -2166,c1cncc(-c2nc3ccccc3[nH]2)c1,pKAH3,11.1,,,E,,E15,,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2166,,AH -2167,O[C@H]1[C@H](O)CO[C@@H](n2cnc3ccccc32)[C@@H]1O,pKAH1,3.89,25+1,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-xylopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2167,,AH -2170,Nc1nc2ccccc2s1,pKAH1,4.48,20,C=0.007,E3bg,Approximate,A39,,,"benzothiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2170,,AH -2170,Nc1nc2ccccc2s1,pKAH1,4.3,,C=0.007,,,C48,,,"benzothiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2170,,AH -2171,COc1cccc2sc(N)nc12,pKAH1,4.29,,,,,C48,,,"benzothiazole, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2171,,AH -2172,COc1ccc2sc(N)nc2c1,pKAH1,4.35,,,,,C48,,,"benzothiazole, 2-amino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2172,,AH -2173,COc1ccc2nc(N)sc2c1,pKAH1,4.50,,,,,C48,,,"benzothiazole, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2173,,AH -2174,Cc1cccc2sc(N)nc12,pKAH1,4.7,,,,,C48,,,"benzothiazole, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2174,,AH -2175,Cc1ccc2sc(N)nc2c1,pKAH1,4.6,,,,,C48,,,"benzothiazole, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2175,,AH -2176,Cc1ccc2nc(N)sc2c1,pKAH1,4.6,,,,,C48,,,"benzothiazole, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2176,,AH -2177,Cc1cccc2nc(N)sc12,pKAH1,4.25,,,,,C48,,,"benzothiazole, 2-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2177,,AH -2178,Oc1cccc2scnc12,pKAH1,1.2,not_stated,"C=3x10-5, I=0.1",O5,Uncertain,F13,,"- For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2178,,AH -2178,Oc1cccc2scnc12,pKAH2,8.85,not_stated,"C=3x10-5, I=0.1",O5,Uncertain,F13,,"- For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2178,,AH -2178,Oc1cccc2scnc12,pKAH1,1.3,not_stated (assumed),"C=3x10-5, I=0.1",E3bg,Uncertain,F13,,"- For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2178,,AH -2178,Oc1cccc2scnc12,pKAH2,8.7,not_stated (assumed),"C=3x10-5, I=0.1",E3bg,Uncertain,F13,,"- For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2178,,AH -2179,Nc1nc2ccccc2o1,pKAH1,3.70,20,C=0.01,E3bg,Approximate,A39,,"- For pKs of 4-hydroxy- and 4-hydroxy-2-methyl-benzoxazole in 50% dioxan, see ref. L7","benzoxazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2179,,AH -2180,C1NCC2CNCC1C2,pKAH1,10.25,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,Bispidine,"['chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2180,,AH -2183,c1ccc2nnccc2c1,pKAH1,2.27,20,C=0.004,E3bg,Approximate,O7,,- For pKs of some 4-substituted cinnolines in 50% ethanol see ref. K11,Cinnoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2183,,AH -2183,c1ccc2nnccc2c1,pKAH1,2.37,20,C=2x10-5,O5,Approximate,A25,,- For pKs of some 4-substituted cinnolines in 50% ethanol see ref. K11,Cinnoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2183,,AH -2184,Nc1cc2ccccc2nn1,pKAH1,3.69,20,C=0.001,E3bg,Approximate,O7,,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2184,,AH -2184,Nc1cc2ccccc2nn1,pKAH1,3.70,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2184,,AH -2184,Nc1cc2ccccc2nn1,pKAH1,3.61,20,C=0.002,E3bg,Approximate,A57,,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2184,,AH -2185,Nc1cnnc2ccccc12,pKAH1,6.81,20,C=0.006,E3bg,Approximate,A39,,,"cinnoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2185,,AH -2185,Nc1cnnc2ccccc12,pKAH1,6.83,20,C=0.0025,E3bg,Approximate,O7,,,"cinnoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2185,,AH -2186,Nc1cccc2nnccc12,pKAH1,2.69,20,C=0.001,E3bg,Uncertain,O7,,,"cinnoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2186,,AH -2187,Nc1ccc2nnccc2c1,pKAH1,5.03,20,C=0.001,E3bg,Approximate,O7,,,"cinnoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2187,,AH -2188,Nc1ccc2ccnnc2c1,pKAH1,4.83,20,C=0.00257,E3bg,Approximate,O7,,,"cinnoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2188,,AH -2189,Nc1cccc2ccnnc12,pKAH1,3.66,20,C=0.00257,E3bg,Approximate,O7,,,"cinnoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2189,,AH -2190,Nc1cc2cc(Cl)ccc2nn1,pKAH1,3.24,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2190,,AH -2191,Nc1cc2ccc(Cl)cc2nn1,pKAH1,3.28,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2191,,AH -2192,Cn1ncc(=O)c2ccccc21,pKAH1,0.91,20,"C=2.5x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"cinnoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2192,,AH -2194,Oc1cc2ccccc2nn1,pKAH1,0.21,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Approximate,A50,,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2194,,AH -2194,Oc1cc2ccccc2nn1,pKAH2,8.63,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2194,,AH -2194,Oc1cc2ccccc2nn1,pKAH2,8.62,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2194,,AH -2195,Oc1cnnc2ccccc12,pKAH1,-0.35,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,A50,,,"cinnoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2195,,AH -2195,Oc1cnnc2ccccc12,pKAH2,9.30,20 (assumed),C=0.01,E3bg,Approximate,A50,,,"cinnoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2195,,AH -2196,Oc1cccc2nnccc12,pKAH1,1.90,20,"C=0.002, as perchlorate",E3bg,Uncertain,O6,,,"cinnoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2196,,AH -2196,Oc1cccc2nnccc12,pKAH2,7.42,20,"C=0.001, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2196,,AH -2197,Oc1ccc2nnccc2c1,pKAH1,3.63,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2197,,AH -2197,Oc1ccc2nnccc2c1,pKAH2,7.55,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2197,,AH -2198,Oc1ccc2ccnnc2c1,pKAH1,3.29,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2198,,AH -2198,Oc1ccc2ccnnc2c1,pKAH2,7.59,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2198,,AH -2199,Oc1cccc2ccnnc12,pKAH1,2.71,20,C=0.005 (K2),E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2199,,AH -2199,Oc1cccc2ccnnc12,pKAH2,8.22,20,C=0.005 (K2),E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2199,,AH -2199,Oc1cccc2ccnnc12,pKAH1,2.54,20,"C=0.002, as perchlorate",E3bg,Uncertain,O6,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2199,,AH -2199,Oc1cccc2ccnnc12,pKAH2,8.20,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2199,,AH -2199,Oc1cccc2ccnnc12,pKAH1,2.67,20,"C=0.002, as perchlorate",O5,Approximate,O6,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2199,,AH -2199,Oc1cccc2ccnnc12,pKAH1,2.86,25,"C=0.008, as perchlorate",E3bg,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2199,,AH -2199,Oc1cccc2ccnnc12,pKAH2,8.35,25,"C=0.008, as perchlorate",E3bg,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2199,,AH -2199,Oc1cccc2ccnnc12,pKAH1,2.86,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2199,,AH -2199,Oc1cccc2ccnnc12,pKAH2,8.13,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2199,,AH -2200,Cc1cnnc2c(O)cccc12,pKAH1,3.16,20,"C=0.005 (K1), 0.002 (K2)",E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2200,,AH -2200,Cc1cnnc2c(O)cccc12,pKAH2,8.36,20,"C=0.005 (K1), 0.002 (K2)",E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2200,,AH -2200,Cc1cnnc2c(O)cccc12,pKAH1,3.28,14+3,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2200,,AH -2200,Cc1cnnc2c(O)cccc12,pKAH2,8.67,14+3,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2200,,AH -2201,Sc1cnnc2ccccc12,pKAH1,-1.83,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"cinnoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2201,,AH -2201,Sc1cnnc2ccccc12,pKAH2,7.13,20,C=4x10-5,O5,Approximate,A29,,,"cinnoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2201,,AH -2202,COc1cnnc2ccccc12,pKAH1,3.15,20,C=0.033,E3bg,Approximate,A40,,,"cinnoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2202,,AH -2203,CSc1cnnc2ccccc12,pKAH1,3.09,20,C=5x10-5,O5,Approximate,A29,,,"cinnoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2203,,AH -2204,c1cc2c(nn1)CCCC2,pKAH1,4.30,17,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"cinnoline, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2204,,AH -2205,Cc1nnc2c(c1C)CCCC2,pKAH1,5.41,18.5,C=0.003,E3d,Uncertain,L29,,,"cinnoline, 5,6,7,8-tetrahydro-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2205,,AH -2206,Cc1cc2c(nn1)CCCC2,pKAH1,4.96,14.5,C=0.002,E3d,Uncertain,L29,,,"cinnoline, 5,6,7,8-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2206,,AH -2208,c1cc2c(nn1)CCC2,pKAH1,4.12,14,C=0.002,E3d,Uncertain,L29,,,"4,5-Diazaindan","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2208,,AH -2209,Cc1nnc2c(c1C)CCC2,pKAH1,5.36,17,C=0.003,E3d,Uncertain,L29,,,"4,5-Diazaindan, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2209,,AH -2210,Cc1cc2c(nn1)CCC2,pKAH1,4.93,14.5,"C=0.002, no hydrolysis correction",E3d,Uncertain,L29,,,"4,5-Diazaindan, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2210,,AH -2211,c1cnc2cc[nH]c2c1,pKAH1,6.92,20,C=0.005,E3bg,Approximate,A8,,,"1,4-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2211,,AH -2212,c1cc2[nH]ccc2cn1,pKAH1,8.24,20,C=0.005,E3bg,Approximate,A8,,,"1,5-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2212,,AH -2213,c1cc2cc[nH]c2cn1,pKAH1,7.93,20,C=0.005,E3bg,Approximate,A8,,,"1,6-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2213,,AH -2214,c1cnc2[nH]ccc2c1,pKAH1,4.57,20,C=0.005,E3bg,Approximate,A8,,,"1,7-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2214,,AH -2216,c1ccc2[nH]ncc2c1,pKAH1,1.22,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Approximate,A8,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2216,,AH -2216,c1ccc2[nH]ncc2c1,pKAH2,14,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Uncertain,A8,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2216,,AH -2216,c1ccc2[nH]ncc2c1,pKAH1,1.3,20,C=0.01,E3bg,Uncertain,A39,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2216,,AH -2217,Nc1n[nH]c2ccccc12,pKAH1,3.12,20,C=0.01,E3bg,Approximate,A39,,,"1H-Indazole, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2217,,AH -2218,Nc1cccc2[nH]ncc12,pKAH1,3.26,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2218,,AH -2219,Nc1ccc2[nH]ncc2c1,pKAH1,5.12,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2219,,AH -2220,Nc1ccc2cn[nH]c2c1,pKAH1,3.99,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2220,,AH -2221,Nc1cccc2cn[nH]c12,pKAH1,3.02,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2221,,AH -2223,c1cnc2cccnc2c1,pKAH1,2.84,20,C=0.05,E3bg,Approximate,A50,,,"1,5-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2223,,AH -2224,Oc1ccnc2cccnc12,pKAH1,2.81,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,5-Naphthyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2224,,AH -2224,Oc1ccnc2cccnc12,pKAH2,10.03,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,5-Naphthyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2224,,AH -2225,c1cnc2ccncc2c1,pKAH1,3.76,20,C=0.003,E3bg,Approximate,A23,,,"1,6-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2225,,AH -2226,Oc1cncc2cccnc12,pKAH1,4.05,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,6-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2226,,AH -2226,Oc1cncc2cccnc12,pKAH2,8.35,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,6-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2226,,AH -2227,O=[N+]([O-])c1cnc2ccncc2c1,pKAH1,2.32,20,C=7 X10-5 06,O5,Approximate,A72,,,"1,6-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2227,,AH -2229,c1cnc2cnccc2c1,pKAH1,3.61,20,C=0.005,E3bg,Approximate,A23,,,"1,7-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2229,,AH -2230,Oc1nccc2cccnc12,pKAH1,2.53,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Uncertain,A40,,,"1,7-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2230,,AH -2230,Oc1nccc2cccnc12,pKAH2,12.04,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Uncertain,A40,,,"1,7-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2230,,AH -2231,c1cnc2ncccc2c1,pKAH1,3.36,20,C=0.01,E3bg,Approximate,A31,,,"1,8-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2231,,AH -2233,c1ccc2cnncc2c1,pKAH1,3.43,5,C=0.013,E3bg,Approximate,A39,,,Phthalazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2233,,AH -2233,c1ccc2cnncc2c1,pKAH1,3.47,20,C=0.005,E3bg,Approximate,A26,,,Phthalazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2233,,AH -2233,c1ccc2cnncc2c1,pKAH1,3.47,20,C=0.005,O,,F39,,,Phthalazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2233,,AH -2234,Nc1nncc2ccccc12,pKAH1,6.57,20,C=0.007,E3bg,Approximate,A39,,,"phthalazine, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2234,,AH -2235,Cn1ncc2ccccc2c1=O,pKAH1,-4.3,20,"C=1.3x10-4, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"phthalazine, 1,2-dihydro-2-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2235,,AH -2237,Oc1nncc2ccccc12,pKAH1,-2,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"phthalazine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2237,,AH -2237,Oc1nncc2ccccc12,pKAH2,11.99,20,C=0.01,E3bg,Approximate,A50,,,"phthalazine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2237,,AH -2238,Sc1nncc2ccccc12,pKAH1,-3.43,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"phthalazine, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2238,,AH -2238,Sc1nncc2ccccc12,pKAH2,9.99,20,C=0.001,E3bg,Approximate,A29,,,"phthalazine, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2238,,AH -2239,COc1nncc2ccccc12,pKAH1,3.73,20,C=1.5x10-4,O5,Approximate,A29,,,"phthalazine, 1-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2239,,AH -2240,Cc1nncc2ccccc12,pKAH1,4.37,20,C=0.005,E3bg,Approximate,A26,,,"phthalazine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2240,,AH -2241,CSc1nncc2ccccc12,pKAH1,3.44,20,C=2x10-5,O5,Approximate,A29,,,"phthalazine, 1-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2241,,AH -2242,c1ccc(-c2nncc3ccccc23)cc1,pKAH1,3.51,20,In 1% ethanol,O,,F39,,,"phthalazine, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2242,,AH -2243,COc1cc(=O)n2ccccc2n1,pKAH1,1.36,24+1,In aq. H2SO4 solutions,O6,Uncertain,K7,,,"pyrido[1,2-a]pyrimidine, 2-methoxy-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2243,,AH -2246,c1ccc2ncncc2c1,pKAH1,3.43,20,"C=0.07, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A39,,- For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2246,,AH -2246,c1ccc2ncncc2c1,pKAH1,3.49,20,"C=0.004, equilibrium pK",E3bg,Approximate,O7,,- For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2246,,AH -2246,c1ccc2ncncc2c1,pKAH1(predict),1.5,20,Predicted true value for quinazoline (assuming no covalent hydration),,Very uncertain,A26,,- For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2246,,AH -2246,c1ccc2ncncc2c1,pKAH2(anhydrous),-5.5,20,"For ""anhydrous"" species, in aq. H2SO4 solutions",O6,Uncertain,A26,,- For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2246,,AH -2247,Nc1ncc2ccccc2n1,pKAH1,4.75,20,C=0.007,E3bg,Approximate,A20,,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2247,,AH -2247,Nc1ncc2ccccc2n1,pKAH1,4.81,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2247,,AH -2248,Nc1ncnc2ccccc12,pKAH1,5.70,20,C=0.007,E3bg,Approximate,A39,,,"quinazoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2248,,AH -2248,Nc1ncnc2ccccc12,pKAH1,5.84,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2248,,AH -2249,Nc1cccc2ncncc12,pKAH1,3.56,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2249,,AH -2250,Nc1ccc2ncncc2c1,pKAH1,3.28,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2250,,AH -2251,Nc1ccc2cncnc2c1,pKAH1,4.59,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2251,,AH -2252,Nc1cccc2cncnc12,pKAH1,2.80,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2252,,AH -2253,CC(C)(C)C1NC=Nc2ccccc21,pKAH1,9.36,20,C=0.005,E3bg,Approximate,A72,,,"quinazoline, 4-t-butyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2253,,AH -2254,Clc1ncc2ccccc2n1,pKAH1,-1.6,20,C=2.5x10-5,O6,Uncertain,A71,,,"quinazoline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2254,,AH -2255,Clc1cccc2ncncc12,pKAH1,3.73,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2255,,AH -2256,Clc1ccc2ncncc2c1,pKAH1,3.53,20,"C=0.0025, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2256,,AH -2257,Clc1ccc2cncnc2c1,pKAH1,3.25,20,"C=4x10-6, equilibrium pK, cation hydrates covalently",O5,Approximate,A71,,,"quinazoline, 7-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2257,,AH -2258,Clc1cccc2cncnc12,pKAH1,3.28,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 8-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2258,,AH -2259,Clc1cc(Cl)c2ncncc2c1,pKAH1,3.02,20,"C=5x10-5, equilibrium pK, cation hydrates covalently",O5,Approximate,A71,,,"quinazoline, 6,8-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2259,,AH -2261,C1=Nc2ccccc2CN1,pKAH1,9.17,20,C=0.002,E3bg,Approximate,A26,,,"quinazoline, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2261,,AH -2262,OC1NC=Nc2ccccc21,pKAH1,7.77,20,"Rapid flow method, neutral molecule reverts quickly to quinazoline",O5,Uncertain,A27,,,"quinazoline, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2262,,AH -2263,CN1Cc2ccccc2N=C1O,pKAH1,7.26,20,C=2.5x10-4,O5,Approximate,B13,,,"quinazoline, 3,4-dihydro-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2263,,AH -2263,CN1Cc2ccccc2N=C1O,pKAH2,>14.5,20,C=2.5x10-4,O7,Very uncertain,B13,,,"quinazoline, 3,4-dihydro-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2263,,AH -2264,CN1C=Nc2ccccc2C1O,pKAH1,7.62,20,C=0.002,E3bg,Uncertain,A27,,,"quinazoline, 3,4-dihydro-4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2264,,AH -2265,CN1C(S)=NCc2ccccc21,pKAH1,-2.36,20,In aq. H2SO4 solutions,O6,Uncertain,B13,,,"quinazoline, 1,4-dihydro-2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2265,,AH -2265,CN1C(S)=NCc2ccccc21,pKAH2,>14,20,In aq. H2SO4 solutions,O7,Very uncertain,B13,,,"quinazoline, 1,4-dihydro-2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2265,,AH -2266,COC1c2ccccc2N=CN1C,pKAH1,7.66,20,C=0.004,E3bg,Approximate,A72,,,"quinazoline, 3,4-dihydro-4-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2266,,AH -2267,CN1C=NCc2ccccc21,pKAH1,9.41,20,C=0.005,E3bg,Approximate,A26,,,"quinazoline, 1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2267,,AH -2268,CC1=Nc2ccccc2CN1,pKAH1,10.14,20,C=0.005,E3bg,Approximate,A26,,,"quinazoline, 3,4-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2268,,AH -2269,CN1C=Nc2ccccc2C1,pKAH1,9.22,20,C=0.001,E3bg,Approximate,A26,,,"quinazoline, 3,4-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2269,,AH -2270,CC1NC=Nc2ccccc21,pKAH1,9.15,20,,O5,Approximate,A27,,,"quinazoline, 3,4-dihydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2270,,AH -2271,Cn1cnc(=O)c2ccccc21,pKAH1,3.15,20,C=4.5x10-5,O5,Approximate,A29,,,"quinazoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2271,,AH -2272,Cn1cc2ccccc2nc1=O,pKAH1,2.15,20,In aq. HCl solutions,O6,Approximate,B13,,,"quinazoline, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2272,,AH -2273,Cn1cnc2ccccc2c1=O,pKAH1,2.18,20,"C=2.7x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2273,,AH -2277,Cc1nc(C)c2ccccc2n1,pKAH1,3.58,20,"C=0.002, equilibrium pK, partial covalent hydration of cation",E3bg,Approximate,A26,,,"quinazoline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2277,,AH -2278,Oc1ncc2ccccc2n1,pKAH1,1.30,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"quinazoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2278,,AH -2278,Oc1ncc2ccccc2n1,pKAH2,10.73,20,"C=2x10-4, buffer concn. 0.01M",O5,Approximate,A50,,,"quinazoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2278,,AH -2280,Oc1cccc2ncncc12,pKAH1,3.62,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2280,,AH -2280,Oc1cccc2ncncc12,pKAH2,7.41,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2280,,AH -2281,Oc1ccc2ncncc2c1,pKAH1,3.10,20,C=0.005,E3bg,Approximate,A50,,,"quinazoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2281,,AH -2281,Oc1ccc2ncncc2c1,pKAH2,8.21,20,C=0.005,E3bg,Approximate,A50,,,"quinazoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2281,,AH -2282,Oc1ccc2cncnc2c1,pKAH1,3.20,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2282,,AH -2282,Oc1ccc2cncnc2c1,pKAH2,7.39,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2282,,AH -2283,Oc1cccc2cncnc12,pKAH1,3.37,20,"C=0.01(K1), 0.005(K2)",E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2283,,AH -2283,Oc1cccc2cncnc12,pKAH2,8.67,20,"C=0.01(K1), 0.005(K2)",E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2283,,AH -2283,Oc1cccc2cncnc12,pKAH1,3.36,14+3,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2283,,AH -2283,Oc1cccc2cncnc12,pKAH2,8.54,14+3,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2283,,AH -2284,Cc1nc(C)c2cccc(O)c2n1,pKAH1,3.79,14+3,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2284,,AH -2284,Cc1nc(C)c2cccc(O)c2n1,pKAH2,9.41,14+3,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2284,,AH -2285,Cc1ncnc2c(O)cccc12,pKAH1,2.88,20,C=0.005 (K1) 0.002 (K2),E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2285,,AH -2285,Cc1ncnc2c(O)cccc12,pKAH2,8.77,20,C=0.005 (K1) 0.002 (K2),E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2285,,AH -2286,Sc1ncc2ccccc2n1,pKAH1,0.26,20,"C=3x10-6, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2286,,AH -2286,Sc1ncc2ccccc2n1,pKAH2,8.18,20,C=3x10-5,O5,Approximate,A29,,,"quinazoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2286,,AH -2287,Sc1ncnc2ccccc12,pKAH1,1.51,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2287,,AH -2287,Sc1ncnc2ccccc12,pKAH2,8.47,20 (assumed),C=4x10-5,O5,Approximate,A29,,,"quinazoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2287,,AH -2288,COc1ncc2ccccc2n1,pKAH1,1.31,20,C=0.02,E3bg,Uncertain,A50,,,"quinazoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2288,,AH -2289,COc1ncnc2ccccc12,pKAH1,3.07,20,C=0.033,E3bg,Approximate,A40,,,"quinazoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2289,,AH -2290,COc1cccc2ncncc12,pKAH1,3.39,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2290,,AH -2291,COc1ccc2ncncc2c1,pKAH1,2.83,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2291,,AH -2292,COc1ccc2cncnc2c1,pKAH1,2.87,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2292,,AH -2293,COc1cccc2cncnc12,pKAH1,3.49,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2293,,AH -2294,Cc1ncc2ccccc2n1,pKAH1,4.50,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A26,,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2294,,AH -2295,Cc1ncnc2ccccc12,pKAH1,2.44,20,"C=0.07, equilibrium pK partial covalent hydration of cation",E3bg,Approximate,A34,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2295,,AH -2295,Cc1ncnc2ccccc12,pKAH1,2.35,20,"True pK, for no hydration of cation",,Approximate,A26,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2295,,AH -2295,Cc1ncnc2ccccc12,pKAH2(anhydrous),-4.4,20,"For ""anhydrous"" species, in aq. H2SO4 solutions",O6,Uncertain,A26,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2295,,AH -2296,Cc1cccc2ncncc12,pKAH1,3.61,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2296,,AH -2297,Cc1ccc2ncncc2c1,pKAH1,3.39,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2297,,AH -2298,Cc1ccc2cncnc2c1,pKAH1,3.15,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2298,,AH -2299,Cc1cccc2cncnc12,pKAH1,3.18,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2299,,AH -2300,CSc1ncc2ccccc2n1,pKAH1,1.60,20,"C=2.5x10-5, in aq. H2SO4 solutions, equilibrium pK, cation hydrates covalently",O6,Approximate,A29,,,"quinazoline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2300,,AH -2301,CSc1ncnc2ccccc12,pKAH1,2.97,20,"C=10-4, equilibrium pK partial covalent hydration of cation",O5,Approximate,A29,,,"quinazoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2301,,AH -2302,O=[N+]([O-])c1cccc2ncncc12,pKAH1,3.73,20,C=0.005,E3bg,Approximate,A71,,,"quinazoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2302,,AH -2303,O=[N+]([O-])c1ccc2ncncc2c1,pKAH1,4.16,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2303,,AH -2304,O=[N+]([O-])c1ccc2cncnc2c1,pKAH1,4.03,,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2304,,AH -2305,O=[N+]([O-])c1cccc2cncnc12,pKAH1,3.98,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2305,,AH -2306,c1ccc2c(c1)CNCN2,pKAH1,7.63,20,C=0.005,E3bg,Approximate,A26,,,"quinazoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2306,,AH -2309,[O-][n+]1cnc2cc(Cl)ccc2c1,pKAH1,1.54,20,"C=5x10-5, in aq. solutions, left 30 min to come to equilibrium",O6,Approximate,A72,,,"quinazoline, 3-oxide, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2309,,AH -2310,Cc1ccc2c(C)[n+]([O-])cnc2c1,pKAH1,0.40,20,"C=10-4, in aq. solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2310,,AH -2311,COc1cccc2nc[n+]([O-])cc12,pKAH1,1.20,20,"C=8x10-5, in aq. solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2311,,AH -2312,COc1ccc2nc[n+]([O-])cc2c1,pKAH1,0.58,20,"C=5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2312,,AH -2313,COc1ccc2c[n+]([O-])cnc2c1,pKAH1,0.66,20,"C=10-4, readings taken immediately after preparing solutions",O6,Uncertain,A72,,,"quinazoline, 3-oxide, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2313,,AH -2313,COc1ccc2c[n+]([O-])cnc2c1,pKAH1,0.96,20,"C=10-4, at equilibrium",O6,Uncertain,A72,,,"quinazoline, 3-oxide, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2313,,AH -2314,COc1cccc2c[n+]([O-])cnc12,pKAH1,1.21,20,"C=2.5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2314,,AH -2315,COc1ccc2c(C)[n+]([O-])cnc2c1,pKAH1,0.74,20,"C=5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 7-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2315,,AH -2316,COc1cccc2c(C)[n+]([O-])cnc12,pKAH1,0.02,20,"C=2.5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 8-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2316,,AH -2317,Cc1c2ccccc2nc[n+]1[O-],pKAH1,0.06,20,In aq. HCl solutions,O6,Approximate,A72,,,"quinazoline, 3-oxide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2317,,AH -2318,Cc1ccc2c[n+]([O-])cnc2c1,pKAH1,1.03,20,"C=5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2318,,AH -2319,c1ccc2nccnc2c1,pKAH1,0.56,20,"C=5x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2319,,AH -2319,c1ccc2nccnc2c1,pKAH1,0.7,20,C=0.1,E3bg,Uncertain,A39,,,Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2319,,AH -2320,Nc1cnc2ccccc2n1,pKAH1,3.93,20,C=0.007,E3bg,Approximate,A39,,,"quinoxaline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2320,,AH -2320,Nc1cnc2ccccc2n1,pKAH1,3.87,25,C=0.01,E3bg,Approximate,C23,,,"quinoxaline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2320,,AH -2321,Nc1cccc2nccnc12,pKAH1,2.59,20,C=0.007,E3bg,Approximate,A39,,,"quinoxaline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2321,,AH -2322,Nc1ccc2nccnc2c1,pKAH1,2.92,20,C=0.007,E3bg,Approximate,A39,,,"quinoxaline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2322,,AH -2323,NC(=O)c1cnc2ccccc2n1,pKAH1,-0.4,,No details,O,Uncertain,R29,,,"quinoxaline, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2323,,AH -2324,Nc1nc2ccccc2nc1N,pKAH1,4.68,20,C=0.004,E3bg,Approximate,A39,,,"quinoxaline, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2324,,AH -2325,Cc1nc2ccccc2n(C)c1=O,pKAH1,0.51,20+5,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 1,2-dihydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2325,,AH -2326,Cn1c(=O)cnc2ccccc21,pKAH1,-1.15,20,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C23,,,"quinoxaline, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2326,,AH -2328,COc1nc2ccccc2nc1OC,pKAH1,-1.15,20+5,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,C23,,,"quinoxaline, 2,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2328,,AH -2329,CN(C)c1cnc2ccccc2n1,pKAH1,3.69,25,"C=0.01, in 10% ethanol solution -Transcription note: pKa tabulated in parentheses i.e. (3.69)",E3bg,Uncertain,C23,,,"quinoxaline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2329,,AH -2330,Oc1cnc2ccccc2n1,pKAH1,-1.37,20,"C=0.003, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2330,,AH -2330,Oc1cnc2ccccc2n1,pKAH2,9.10,20,"C=0.003, in aq. H2SO4 solutions",E3bg,Approximate,A3,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2330,,AH -2330,Oc1cnc2ccccc2n1,pKAH1,-1.38,20+5,"C=6X10-5, in aq. H2SO4 solutions",O6,Uncertain,C23,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2330,,AH -2330,Oc1cnc2ccccc2n1,pKAH2,9.14,25,C=0.0025,E3bg,Approximate,C23,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2330,,AH -2331,Oc1cccc2nccnc12,pKAH1,0.9,20,C=0.01,E3bg,Uncertain,A40,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2331,,AH -2331,Oc1cccc2nccnc12,pKAH2,8.68,20 (assumed),C=0.01,E3bg,Approximate,A40,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2331,,AH -2331,Oc1cccc2nccnc12,pKAH1,0.8,14+3,I=0.3(NaCl),O5,Uncertain,I12,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2331,,AH -2331,Oc1cccc2nccnc12,pKAH2,8.75,14+3,I=0.3(NaCl),O5,Uncertain,I12,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2331,,AH -2331,Oc1cccc2nccnc12,pKAH1,2.15,,"C=0.014, no details",,Uncertain,F33,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2331,,AH -2331,Oc1cccc2nccnc12,pKAH2,8.73,,"C=0.014, no details",,Uncertain,F33,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2331,,AH -2332,Oc1ccc2nccnc2c1,pKAH1,1.40,20,"C=2X10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"quinoxaline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2332,,AH -2332,Oc1ccc2nccnc2c1,pKAH2,7.94,20,C=0.002,E3bg,Approximate,A50,,,"quinoxaline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2332,,AH -2333,Cc1nc2ccccc2nc1O,pKAH1,0.48,20+5,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2333,,AH -2333,Cc1nc2ccccc2nc1O,pKAH2,9.90,25,C=0.0025,E3bg,Approximate,C23,,,"quinoxaline, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2333,,AH -2334,Sc1cnc2ccccc2n1,pKAH1,-1.24,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2334,,AH -2334,Sc1cnc2ccccc2n1,pKAH2,7.20,20,C=2x10-4,O5,Approximate,A29,,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2334,,AH -2334,Sc1cnc2ccccc2n1,pKAH1,-1.11,20+5,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,C33,,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2334,,AH -2335,COc1cnc2ccccc2n1,pKAH1,0.28,20+5,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2335,,AH -2336,COc1nc2ccccc2nc1C,pKAH1,1.38,20+5,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2336,,AH -2337,Cc1cnc2ccccc2n1,pKAH1,0.95,20,C=0.1,E3bg,Uncertain,A34,,,"quinoxaline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2337,,AH -2338,CNc1cnc2ccccc2n1,pKAH1,4.07,25,C=0.01,E3bg,Approximate,C23,,,"quinoxaline, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2338,,AH -2339,CSc1cnc2ccccc2n1,pKAH1,0.29,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinoxaline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2339,,AH -2339,CSc1cnc2ccccc2n1,pKAH1,0.26,20+5,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2339,,AH -2340,c1ccc2c(c1)NCCN2,pKAH1,4.84,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2340,,AH -2340,c1ccc2c(c1)NCCN2,pKAH2,2.11,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2340,,AH -2341,COc1ccc2c(c1)NCCN2,pKAH1,5.26,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2341,,AH -2341,COc1ccc2c(c1)NCCN2,pKAH2,1.93,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2341,,AH -2342,Cc1ccc2c(c1)NCCN2,pKAH1,4.97,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2342,,AH -2342,Cc1ccc2c(c1)NCCN2,pKAH2,2.03,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2342,,AH -2344,C1CN2CCN1CC2,pKAH1,8.19,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2344,,AH -2344,C1CN2CCN1CC2,pKAH2,4.18,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2344,,AH -2344,C1CN2CCN1CC2,pKAH1,8.8,25,From titration of 0.4M solution with HCl,,Uncertain,J8,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2344,,AH -2347,c1cnc2nc[nH]c2c1,pKAH1,3.92,20,C=0.01,E3bg,Approximate,M28,,,"1H-Imidazo[4,5-b]pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2347,,AH -2347,c1cnc2nc[nH]c2c1,pKAH2,11.11,20,C=0.01,E3bg,Approximate,M28,,,"1H-Imidazo[4,5-b]pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2347,,AH -2349,c1ccc2nncnc2c1,pKAH1,-0.82,20,In aq. H2SO4 solutions,O6,Uncertain,A72,,,"1,2,4-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2349,,AH -2350,Oc1ncnc2cccnc12,pKAH1,<2,20,C=0.01,E3bg,Uncertain,A40,,,"1,3,5-Triazanaphthalene, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2350,,AH -2350,Oc1ncnc2cccnc12,pKAH2,8.98,20,C=0.009,E3bg,Approximate,A40,,,"1,3,5-Triazanaphthalene, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2350,,AH -2351,Oc1ncc2cccnc2n1,pKAH1,1.81,20,C=0.005,E3bg,Uncertain,A41,,,"1,3,8-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2351,,AH -2351,Oc1ncc2cccnc2n1,pKAH2,10.06,20,"C=0.0025, equilibrium pK, covalent hydration occurs",E3bg,Approximate,A41,,,"1,3,8-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2351,,AH -2352,c1cnc2nccnc2c1,pKAH1,1.20,20,C=0.05,E3bg,Uncertain,A50,,,"1,4,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2352,,AH -2353,Nc1ccc2nccnc2n1,pKAH1,4.25,20,C=2x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2353,,AH -2353,Nc1ccc2nccnc2n1,pKAH2,< -2,20,C=2x10-5,O6,Uncertain,B13,,,"1,4,5-Triazanaphthalene, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2353,,AH -2354,OC1=Nc2cccnc2NC1,pKAH1,5.24,20,C=5x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2354,,AH -2354,OC1=Nc2cccnc2NC1,pKAH2,12.11,20,"C=7x10-5, in aq. KOH solutions",O7,Approximate,B13,,,"1,4,5-Triazanaphthalene, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2354,,AH -2355,Oc1nc2cccnc2nc1O,pKAH1,0.10,20,C=6x10-5 in aq. HCl solutions,O6,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2355,,AH -2355,Oc1nc2cccnc2nc1O,pKAH2,8.49,20,C=3x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2355,,AH -2355,Oc1nc2cccnc2nc1O,pKAH3,11.86,20,"C=2.5X10-5, in aq. KOH solutions",O7,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2355,,AH -2356,Oc1cnc2ncccc2n1,pKAH1,2.70,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2356,,AH -2356,Oc1cnc2ncccc2n1,pKAH2,7.88,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2356,,AH -2357,Oc1cnc2cccnc2n1,pKAH1,0.12,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,A25,,,"1,4,5-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2357,,AH -2357,Oc1cnc2cccnc2n1,pKAH2,8.03,20,C=0.01,E3bg,Approximate,A25,,,"1,4,5-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2357,,AH -2358,Oc1ccnc2nccnc12,pKAH1,0.6,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"1,4,5-Triazanaphthalene, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2358,,AH -2358,Oc1ccnc2nccnc12,pKAH2,8.81,20,C=0.01,E3bg,Approximate,A40,,,"1,4,5-Triazanaphthalene, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2358,,AH -2359,c1cc2nccnc2cn1,pKAH1,3.05,20,True pK by rapid titration of neutral solution,E3bg,Approximate,P25,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2359,,AH -2359,c1cc2nccnc2cn1,pKAH1,4.60,20,"Equilibrium pK, cation covalently hydrated",E3bg,Approximate,P25,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2359,,AH -2359,c1cc2nccnc2cn1,pKAH1(hydrated),8.50,20,pK of covalently hydrated species obtained by rapid titration,E3bg,Approximate,P25,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2359,,AH -2359,c1cc2nccnc2cn1,pKAH1,2.5,20,pK on rapid titration of neutral solution,E3bg,Uncertain,A48,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2359,,AH -2359,c1cc2nccnc2cn1,pKAH1,4.52,20,Equilibrium pK,E3bg,Approximate,A48,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2359,,AH -2359,c1cc2nccnc2cn1,pKAH1,8.53,20,pK for rapid neutralization of acid solutions,E3bg,Approximate,A48,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2359,,AH -2360,OC1=Nc2cnccc2NC1,pKAH1,7.92,20,C=5x10-5,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2360,,AH -2360,OC1=Nc2cnccc2NC1,pKAH2,12.13,20,"C=5x10-5, in aq. KOH solutions",O7,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2360,,AH -2360,OC1=Nc2cnccc2NC1,pKAH1,7.96,20,C=6x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2360,,AH -2360,OC1=Nc2cnccc2NC1,pKAH2,12.24,20,"C=4x10-5, in aq. KOH solutions",O7,Approximate,A25,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2360,,AH -2361,CC1Nc2ccncc2N=C1O,pKAH1,7.85,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2361,,AH -2361,CC1Nc2ccncc2N=C1O,pKAH2,12.28,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2361,,AH -2362,Oc1nc2ccncc2nc1O,pKAH1,1.37,20,"C=7x10-5, in aq. solutions",O6,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2362,,AH -2362,Oc1nc2ccncc2nc1O,pKAH2,8.08,20,C=5-7x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2362,,AH -2362,Oc1nc2ccncc2nc1O,pKAH3,13.5,20 (assumed),C=5-7x10-5,O5,Uncertain,A25,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2362,,AH -2363,Oc1cnc2cnccc2n1,pKAH1,3.76,20,C=7x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2363,,AH -2363,Oc1cnc2cnccc2n1,pKAH2,7.90,20,C=7x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2363,,AH -2364,Oc1nccc2nccnc12,pKAH1,-0.78,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"1,4,6-Triazanaphthalene, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2364,,AH -2364,Oc1nccc2nccnc12,pKAH2,11.08,20,C=0.01,E3bg,Approximate,A40,,,"1,4,6-Triazanaphthalene, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2364,,AH -2365,Cc1nc2ccncc2nc1O,pKAH1,4.57,20,,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2365,,AH -2365,Cc1nc2ccncc2nc1O,pKAH2,8.33,20,,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2365,,AH -2366,c1cnc2ncncc2n1,pKAH1,4.05,20,"C=0.05, (equilibrium, cation is covalently hydrated)",E3bg,Approximate,A31,,,Pteridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2366,,AH -2366,c1cnc2ncncc2n1,pKAH1,4.09,not_stated,"(Equilibrium pK), in 0.02M acetate buffers",O5,Uncertain,D29,,,Pteridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2366,,AH -2366,c1cnc2ncncc2n1,pKAH2,11.9,20,"Equilibrium pK due to formation of 3,4-dihydro-4-hydroxy-pteridine",O5,Approximate,P23,,,Pteridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2366,,AH -2367,CC(=O)Nc1ncc2nccnc2n1,pKAH1,2.63,20,"C=0.02, sensitive to acids",E3bg,Approximate,A34,,,"pteridine, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2367,,AH -2368,CC(=O)Nc1ncnc2nccnc12,pKAH1,1.21,20,C=0.1,E3bg,Approximate,A34,,,"pteridine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2368,,AH -2369,COc1nc(NC(C)=O)nc2nccnc12,pKAH1,1.95,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-acetamido-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2369,,AH -2370,CC(=O)CC1Nc2ncncc2N=C1O,pKAH1,4.69,20,C=0.005,O5,Approximate,A25,,,"pteridine, 7-acetonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2370,,AH -2370,CC(=O)CC1Nc2ncncc2N=C1O,pKAH2,10.81,20,C=0.005,E3bg,Approximate,A25,,,"pteridine, 7-acetonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2370,,AH -2371,CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21,pKAH1,5.45,20,,O5,Approximate,B106,,,"pteridine, 5-acetyl-8-benzyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2371,,AH -2372,CC(=O)N1CCNc2ncnc(C)c21,pKAH1,5.23,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5-acetyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2372,,AH -2373,Nc1ncc2nccnc2n1,pKAH1,4.26,20,"C=0.01 (equilibrium pK, cation is covalently hydrated)",E3bg,Approximate,A31,,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2373,,AH -2373,Nc1ncc2nccnc2n1,pKAH1,4.326,not_stated,In 0.02M acetate buffers,O5,Uncertain,D29,,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2373,,AH -2374,Nc1ncnc2nccnc12,pKAH1,3.54,20,"C=0.005, equilibrium covalent hydration occurs",E3bg,Approximate,A31,,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2374,,AH -2374,Nc1ncnc2nccnc12,pKAH2,>14,20,Equilibrium pK due to covalent hydration,E3bg,Uncertain,A31,,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2374,,AH -2374,Nc1ncnc2nccnc12,pKAH1,3.454,not_stated,In 0.02M acetate buffers,O5,Uncertain,D29,,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2374,,AH -2375,Nc1cnc2ncncc2n1,pKAH1,4.13,20,C=0.005,E3bg,Approximate,A32,,,"pteridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2375,,AH -2376,Nc1cnc2cncnc2n1,pKAH1,2.20,20,C=0.01,E3bg,Approximate,J1a,,,"pteridine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2376,,AH -2379,Cn1ccnc2c(N)nc(=N)nc1-2,pKAH1,8.84,20,,O5,Approximate,B123,,,"pteridine, 4-amino-2,8-dihydro-2-imino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2379,,AH -2380,Cc1nc2c(N)nc(=N)n(C)c2nc1C,pKAH1,11.86,20,,O5,Approximate,B123,,,"pteridine, 4-amino-1,2-dihydro-2-imino-1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2380,,AH -2381,Cn1c(N)nc(=O)c2nccnc21,pKAH1,2.80,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2381,,AH -2381,Cn1c(N)nc(=O)c2nccnc21,pKAH1,2.86,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,B123,,,"pteridine, 2-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2381,,AH -2382,Cn1c(N)nc2nccnc2c1=O,pKAH1,2.21,20,"I not stated, may not be thermodynamic constant",O5,Approximate,B102,,,"pteridine, 2-amino-3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2382,,AH -2382,Cn1c(N)nc2nccnc2c1=O,pKAH1,2.18,,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2382,,AH -2383,Cn1ccnc2c(=O)nc(N)nc1-2,pKAH1,5.40,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2383,,AH -2383,Cn1ccnc2c(=O)nc(N)nc1-2,pKAH2,11.5,20,C=0.005,E3bg,Uncertain,B123,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2383,,AH -2384,Cn1c(=O)cnc2cnc(N)nc21,pKAH1,2.05,20,,O6,Approximate,P31,,,"pteridine, 2-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2384,,AH -2385,Cn1c(=O)nc(N)c2nccnc21,pKAH1,2.94,20,C=0.0025,E3bg,Approximate,B123,,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2385,,AH -2385,Cn1c(=O)nc(N)c2nccnc21,pKAH2,12,20,C=0.0025,E3bg,Uncertain,B123,,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2385,,AH -2386,Cc1nc2c(=O)nc(N)n(C)c2nc1C,pKAH1,3.2,,No details,O,Uncertain,A66,,,"pteridine, 2-amino-1,4-dihydro-1,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2386,,AH -2387,Cc1nc2nc(N)n(C)c(=O)c2nc1C,pKAH1,2.6,,No details,O,Uncertain,A66,,,"pteridine, 2-amino-3,4-dihydro-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2387,,AH -2388,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,pKAH1,6.08,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2388,,AH -2388,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,pKAH2,12.01,20,C=0.005,O5,Approximate,B123,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2388,,AH -2389,Cc1nc2c(N)nc(=O)n(C)c2nc1C,pKAH1,3.62,20,,O5,Approximate,B123,,,"pteridine, 4-amino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2389,,AH -2390,Nc1nc(O)c2nc(O)cnc2n1,pKAH1,1.6,20,C=5x10-5,O6,Uncertain,A33,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2390,,AH -2390,Nc1nc(O)c2nc(O)cnc2n1,pKAH2(anhydrous),6.59,20,"""Anhydrous"" species",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2390,,AH -2390,Nc1nc(O)c2nc(O)cnc2n1,pKAH3(anhydrous),9.31,20,"""Anhydrous"" species",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2390,,AH -2390,Nc1nc(O)c2nc(O)cnc2n1,pKAH2,6.88,20,"Equilibrium pKs, partial covalent hydration",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2390,,AH -2390,Nc1nc(O)c2nc(O)cnc2n1,pKAH3,9.32,20,"Equilibrium pKs, partial covalent hydration",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2390,,AH -2390,Nc1nc(O)c2nc(O)cnc2n1,pKAH2(hydrated),8.65,20,Covalently hydrated species,E3bg,Uncertain,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2390,,AH -2390,Nc1nc(O)c2nc(O)cnc2n1,pKAH3(hydrated),9.99,20,Covalently hydrated species,E3bg,Uncertain,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2390,,AH -2391,Cc1cnc2nc(N)nc(C)c2n1,pKAH1,2.66,20,C=10-4,O5,Approximate,A42,,,"pteridine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2391,,AH -2392,Cc1cnc2c(C)nc(N)nc2n1,pKAH1,2.59,20,C=10-4,O5,Approximate,A42,,,"pteridine, 2-amino-4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2392,,AH -2393,Cc1nc2cnc(N)nc2nc1C,pKAH1,3.39,20,"C=0.0025, equilibrium pK, cation is partially covalently hydrated",E3bg,Approximate,A42,,,"pteridine, 2-amino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2393,,AH -2394,Cc1nc2ncnc(N)c2nc1C,pKAH1,3.78,20,C=0.0025,E3bg,Approximate,B122,,,"pteridine, 4-amino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2394,,AH -2395,Cc1nc2nc(N)nc(O)c2nc1C,pKAH1,2.6,,No details,O,Uncertain,A66,,,"pteridine, 2-amino-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2395,,AH -2396,Nc1nc(O)c2nccnc2n1,pKAH1,2.27,20,"C=2x10-5 (K1), 4x10-5 (K2)",O5,Approximate,A33,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2396,,AH -2396,Nc1nc(O)c2nccnc2n1,pKAH2,7.96,20,"C=2x10-5 (K1), 4x10-5 (K2)",O5,Approximate,A33,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2396,,AH -2396,Nc1nc(O)c2nccnc2n1,pKAH1,2.20,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2396,,AH -2396,Nc1nc(O)c2nccnc2n1,pKAH2,7.86,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2396,,AH -2397,Nc1ncc2ncc(O)nc2n1,pKAH1,1.5,20,,O5,Uncertain,P31,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2397,,AH -2397,Nc1ncc2ncc(O)nc2n1,pKAH2,7.50,20,,O5,Uncertain,P31,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2397,,AH -2398,Nc1nc(O)nc2nccnc12,pKAH1,2.95,20,C=0.002,O5,Approximate,B123,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2398,,AH -2398,Nc1nc(O)nc2nccnc12,pKAH1,3.19,20,C=0.002,E3bg,Uncertain,A33,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2398,,AH -2398,Nc1nc(O)nc2nccnc12,pKAH2,9.99,20,C=0.002,E3bg,Approximate,A33,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2398,,AH -2399,Cc1nc2nc(O)nc(N)c2nc1C,pKAH1,3.45,20,,O5,Approximate,B123,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2399,,AH -2399,Cc1nc2nc(O)nc(N)c2nc1C,pKAH2,10.73,20,,O5,Approximate,B123,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2399,,AH -2400,CC(C)Oc1nc(N)nc2nccnc12,pKAH1,3.67,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2400,,AH -2401,Cc1nc2nc(N)nc(OC(C)C)c2nc1C,pKAH1,4.34,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-isopropoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2401,,AH -2402,COc1nc(N)nc2nccnc12,pKAH1,3.44,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2402,,AH -2402,COc1nc(N)nc2nccnc12,pKAH1,3.50,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2402,,AH -2403,COc1nc(N)nc2nc(C)c(C)nc12,pKAH1,3.99,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-methoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2403,,AH -2404,Cc1nc(N)nc2nccnc12,pKAH1,2.81,20,C=0.0025,E3bg,Approximate,A42,,,"pteridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2404,,AH -2405,Cc1cnc2nc(N)ncc2n1,pKAH1,4.03,20,"C=0.005, equilibrium cation is partially covalently hydrated",E3bg,Approximate,A42,,,"pteridine, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2405,,AH -2406,Cc1cnc2cnc(N)nc2n1,pKAH1,3.73,20,"C=0.01, equilibrium cation is partially covalently hydrated",E3bg,Approximate,A42,,,"pteridine, 2-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2406,,AH -2407,Cc1nc(N)c2nccnc2n1,pKAH1,4.28,20,C=0.005,E3bg,Approximate,A42,,,"pteridine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2407,,AH -2408,CC1Nc2nc(N)nc(O)c2NC1C,pKAH1,5.6,Not stated,,E,Uncertain,P41,,,"pteridine, 2-amino-5,6,7,8-tetrahydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2408,,AH -2408,CC1Nc2nc(N)nc(O)c2NC1C,pKAH2,10.4,Not stated,,E,Uncertain,P41,,,"pteridine, 2-amino-5,6,7,8-tetrahydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2408,,AH -2409,Cc1nc2nc(N)nc(C)c2nc1C,pKAH1,2.99,20,C=5x10-5,O5,Approximate,A42,,,"pteridine, 2-amino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2409,,AH -2410,Oc1ncnc2ncc(CNc3ccccc3)nc12,pKAH1,<3,20,C=0.001,E3bg,Very uncertain,A15,,,"pteridine, 6-anilinomethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2410,,AH -2410,Oc1ncnc2ncc(CNc3ccccc3)nc12,pKAH2,7.93,20 (assumed),C=0.001,E3bg,Approximate,A15,,,"pteridine, 6-anilinomethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2410,,AH -2411,Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C,pKAH1,0.25,20,"I not stated, may not be thermodynamic constant","E, I",Uncertain,P30,,,"pteridine, 8-benzyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2411,,AH -2411,Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C,pKAH2,9.04,20,"I not stated, may not be thermodynamic constant","E, I",Uncertain,P30,,,"pteridine, 8-benzyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2411,,AH -2412,Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1,pKAH1,5.42,20,,O5,Approximate,B106,,,"pteridine, 8-benzyl-5-formyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2412,,AH -2413,O=C(O)c1nc(Cl)nc2c1N=C(O)CN2,pKAH1,-0.19,Room,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pteridine, 4-carboxy-2-chloro-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2413,,AH -2413,O=C(O)c1nc(Cl)nc2c1N=C(O)CN2,pKAH2,2.94,Room,C=0.005,E3bg,Uncertain,C36,,,"pteridine, 4-carboxy-2-chloro-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2413,,AH -2413,O=C(O)c1nc(Cl)nc2c1N=C(O)CN2,pKAH3,12.31,Room,In aq. NaOH solutions,O7,Uncertain,C36,,,"pteridine, 4-carboxy-2-chloro-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2413,,AH -2414,CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2,pKAH1,7.31,Room,C=0.0015,E3bg,Uncertain,C36,,,"pteridine, 4-carboxy-2-dimethylamino-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2414,,AH -2415,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,pKAH1,0.81,Room,In aq. NaOH solutions,O6,Uncertain,C36,,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2415,,AH -2415,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,pKAH2,5.31,Room,C=0.004,E3bg,Uncertain,C36,,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2415,,AH -2415,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,pKAH3,12.83,Room,In aq. NaOH solutions,O7,Uncertain,C36,,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2415,,AH -2416,Clc1cnc2ncncc2n1,pKAH1,3.68,20,"C=10-4, in 0.01M formate buffers, cation hydrates covalently, equilibrium pK",O5,Approximate,C34,,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2416,,AH -2417,CCOC(=O)c1nc(Cl)nc2c1N=C(O)CN2,pKAH1,-0.54,Room,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pteridine, 2-chloro-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2417,,AH -2418,CCN1CCNc2c(C)nc(Cl)nc21,pKAH1,3.76,20,,O5,Uncertain,B107,,,"pteridine, 2-chloro-8-ethyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2418,,AH -2419,N#CCC1Nc2ncncc2N=C1O,pKAH1,4.16,20,C=0.0025,E3bg,Approximate,A25,,,"pteridine, 7-cyanomethyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2419,,AH -2419,N#CCC1Nc2ncncc2N=C1O,pKAH2,9.91,20,C=0.0025,E3bg,Approximate,A25,,,"pteridine, 7-cyanomethyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2419,,AH -2420,CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21,pKAH1,2.12,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5,8-diacetyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2420,,AH -2421,Nc1nc(N)c2nccnc2n1,pKAH1,5.30,20,C=0.002,E3bg,Approximate,A33,,,"pteridine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2421,,AH -2421,Nc1nc(N)c2nccnc2n1,pKAH2,<0.5,20,C=0.017,E3bg,Uncertain,A33,,,"pteridine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2421,,AH -2422,Nc1cnc2ncnc(N)c2n1,pKAH1,4.33,20,C=2x10-4,O5,Approximate,A43,,,"pteridine, 4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2422,,AH -2423,Nc1cnc2c(N)ncnc2n1,pKAH1,4.96,20,C=0.001,E3bg,Approximate,A43,,,"pteridine, 4,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2423,,AH -2424,CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O,pKAH1,4.11,20,"C=0.0025 (K1), 0.005 (K2)",E3bg,Approximate,A25,,,"pteridine, 7-di(ethoxycarbonyl)methyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2424,,AH -2424,CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O,pKAH2,10.19,20,"C=0.0025 (K1), 0.005 (K2)",E3bg,Approximate,A25,,,"pteridine, 7-di(ethoxycarbonyl)methyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2424,,AH -2425,OC1=Nc2cnc(O)nc2NC1,pKAH1,2.80,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2425,,AH -2425,OC1=Nc2cnc(O)nc2NC1,pKAH2,10.22,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2425,,AH -2426,CN1c2cncnc2N=C(O)C1O,pKAH1,2.88,20,C=0.01,E3bg,Approximate,B128,,,"pteridine, 5,6-dihydro-6,7-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2426,,AH -2426,CN1c2cncnc2N=C(O)C1O,pKAH2,9.36,20,C=0.01,E3bg,Approximate,B128,,,"pteridine, 5,6-dihydro-6,7-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2426,,AH -2427,CC1=Nc2c(C)ncnc2NC1,pKAH1,6.00,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 7,8-dihydro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2427,,AH -2428,OC1=Nc2nccnc2CN1,pKAH1,0,20,"C=10-4, unstable in alkali",O6,Uncertain,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2428,,AH -2428,OC1=Nc2nccnc2CN1,pKAH2,12.6,20 (assumed),"C=10-4, unstable in alkali",O7,Uncertain,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2428,,AH -2429,OC1NC=Nc2nccnc21,pKAH1,4.75,20,Neutral molecule partially dehydrates to pteridine,O5,Approximate,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2429,,AH -2429,OC1NC=Nc2nccnc21,pKAH2,11.25,20,Neutral molecule partially dehydrates to pteridine,O5,Approximate,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2429,,AH -2430,Oc1ncnc2c1NCC=N2,pKAH1,2.94,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2430,,AH -2430,Oc1ncnc2c1NCC=N2,pKAH2,10.24,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2430,,AH -2431,OC1=Nc2ncncc2NC1,pKAH1,3.34,20,C=0.0025,E3bg,Approximate,A32,,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2431,,AH -2431,OC1=Nc2ncncc2NC1,pKAH2,9.96,20,C=0.0025,E3bg,Approximate,A32,,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2431,,AH -2432,Oc1ncc2c(n1)NCC=N2,pKAH1,3.46,20,C=0.02,E3bg,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2432,,AH -2433,Oc1ncnc2c1N=CCN2,pKAH1,0.32,20,,O6,Approximate,A46,,,"pteridine, 7,8-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2433,,AH -2433,Oc1ncnc2c1N=CCN2,pKAH2,12.13,20 (assumed),,O7,Uncertain,A46,,,"pteridine, 7,8-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2433,,AH -2434,OC1=Nc2cncnc2NC1,pKAH1,4.76,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2434,,AH -2434,OC1=Nc2cncnc2NC1,pKAH2,10.56,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2434,,AH -2435,CC1=Nc2c(C)nc(O)nc2NC1,pKAH1,3.96,20,C=0.01,E3bg,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2435,,AH -2435,CC1=Nc2c(C)nc(O)nc2NC1,pKAH2,12.50,20,C=10-4,O7,Uncertain,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2435,,AH -2437,Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C,pKAH1,0.50,20,"I not stated, may not be thermodynamic constants",E or O,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2437,,AH -2437,Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C,pKAH2,9.35,20,"I not stated, may not be thermodynamic constants",E or O,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2437,,AH -2438,Cc1nc2c(O)nc(=N)nc-2n(C)c1C,pKAH1,5.84,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-4-hydroxy-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2438,,AH -2438,Cc1nc2c(O)nc(=N)nc-2n(C)c1C,pKAH2,8.91,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-4-hydroxy-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2438,,AH -2439,Cc1cnc2c(n1)CNC(O)=N2,pKAH1,0.20,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2439,,AH -2439,Cc1cnc2c(n1)CNC(O)=N2,pKAH2,13.05,20,C=10-4,O7,Uncertain,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2439,,AH -2440,CC1=Nc2nccnc2C(O)N1,pKAH1,5.45,20,"From equilibrium pK of 2-methyl pteridine, taking concentration ratio of 2-methylpteridine to 3,4-dihydro-4-hydroxy-2-methylpteridine of 2.8",,Uncertain,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2440,,AH -2441,Cc1cnc2c(n1)N=CNC2O,pKAH1,4.91,25,"From equilibrium pK of 7-methylpteridine, taking concentration ratio of 7-methylpteridine to 3,4-dihydro-4-hydroxy-7-methylpteridine of 25",,Uncertain,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2441,,AH -2441,Cc1cnc2c(n1)N=CNC2O,pKAH2,11.76,25,"From equilibrium pK of 7-methylpteridine, taking concentration ratio of 7-methylpteridine to 3,4-dihydro-4-hydroxy-7-methylpteridine of 25",,Uncertain,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2441,,AH -2442,CC1=Nc2cnc(O)nc2NC1,pKAH1,3.38,20,C=0.02,E3bg,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2442,,AH -2442,CC1=Nc2cnc(O)nc2NC1,pKAH2,11.89,20,C=10-4,O5,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2442,,AH -2443,Cn1c(=O)nc(O)c2nccnc21,pKAH1,-2.81,room_temp.,In aq. H2SO4 solutions,O6,Uncertain,L52,,,"pteridine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2443,,AH -2443,Cn1c(=O)nc(O)c2nccnc21,pKAH2,8.45,20,May not be thermodynamic constant,E or O,Uncertain,P26,,,"pteridine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2443,,AH -2445,Cc1nc2c(=O)nc(O)nc-2n(C)c1C,pKAH1,0.85,20,"I not stated, may not be thermodynamic constant",E or I,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2445,,AH -2445,Cc1nc2c(=O)nc(O)nc-2n(C)c1C,pKAH2,9.86,20,"I not stated, may not be thermodynamic constant",E or I,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2445,,AH -2446,Cn1cnc(=N)c2nccnc21,pKAH1,9.48,20,"C=0.005, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2446,,AH -2447,Cc1nc2c(=N)ncn(C)c2nc1C,pKAH1,10.44,20,"C=0.005, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-4-imino-1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2447,,AH -2448,Cc1nc2cnc(=N)nc-2n(C)c1C,pKAH1,5.59,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2448,,AH -2449,CN=c1ncn(C)c2nccnc12,pKAH1,10.30,20,"C=0.01, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-1-methyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2449,,AH -2450,Cn1c(=O)ncc2nccnc21,pKAH1,<1,20,C=0.01,E3bg,Very uncertain,A35,,,"pteridine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2450,,AH -2450,Cn1c(=O)ncc2nccnc21,pKAH2,11.46,20 (assumed),C=0.01,E3bg,Approximate,A35,,,"pteridine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2450,,AH -2451,Cn1cnc(=O)c2nccnc21,pKAH1,1.18,20,C=0.025,E3bg,Uncertain,B128,,,"pteridine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2451,,AH -2452,Cn1cc2nccnc2nc1=O,pKAH1,<1,20,C=0.01,E3bg,Very uncertain,A135,,,"pteridine, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2452,,AH -2452,Cn1cc2nccnc2nc1=O,pKAH2,11.04,20,C=0.01,E3bg,Approximate,A135,,,"pteridine, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2452,,AH -2453,Cn1cnc2nccnc2c1=O,pKAH1,-0.47,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,B128,,,"pteridine, 3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2453,,AH -2454,Cn1c(=O)cnc2ncncc21,pKAH1,3.70,20,C=0.01,E3bg,Approximate,A35,,,"pteridine, 5,6-dihydro-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2454,,AH -2454,Cn1c(=O)cnc2ncncc21,pKAH2,10.6,20,C=0.01,E3bg,Uncertain,A35,,,"pteridine, 5,6-dihydro-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2454,,AH -2455,Cn1c(=O)cnc2cncnc21,pKAH1,1.1,20,C=0.03,E3bg,Uncertain,A32,,,"pteridine, 7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2455,,AH -2456,CN=c1ncn(C)c2nc(C)c(C)nc12,pKAH1,11.39,20,"C=0.01, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-1,6,7-trimethyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2456,,AH -2457,CN=c1ncc2nc(C)c(C)n(C)c-2n1,pKAH1,6.1,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2457,,AH -2458,CN=c1ncnc2n(C)c(C)c(C)nc1-2,pKAH1,6.62,20,"C=0.0017, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2458,,AH -2459,Cc1nc2c(=O)ncn(C)c2nc1C,pKAH1,1.73,20,C=2.5x10-5,O6,Approximate,B122,,,"pteridine, 1,4-dihydro-1,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2459,,AH -2460,Cc1nc2cn(C)c(=O)nc2nc1C,pKAH1,<2,20,C=0.05,E3bg,Very uncertain,B128,,,"pteridine, 2,3-dihydro-3,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2460,,AH -2460,Cc1nc2cn(C)c(=O)nc2nc1C,pKAH2,11.43,20,C=0.05,E3bg,Approximate,B128,,,"pteridine, 2,3-dihydro-3,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2460,,AH -2461,Cc1nc2cnc(=O)nc-2n(C)c1C,pKAH1,<2,20,C=0.0025,E3bg,Very uncertain,B128,,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2461,,AH -2461,Cc1nc2cnc(=O)nc-2n(C)c1C,pKAH2,10.28,20,C=0.0025,E3bg,Approximate,B128,,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2461,,AH -2462,Cc1nc2ncn(C)c(=O)c2nc1C,pKAH1,-0.05,20,No details,,Uncertain,B117,,,"pteridine, 3,4-dihydro-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2462,,AH -2463,Cc1nc2c(=O)ncnc-2n(C)c1C,pKAH1,4.70,20,Not thermodynamic constants,E3bg,Uncertain,B128,,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2463,,AH -2463,Cc1nc2c(=O)ncnc-2n(C)c1C,pKAH2,9.46,20,Not thermodynamic constants,E3bg,Uncertain,B128,,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2463,,AH -2464,Oc1nc(O)c2nccnc2n1,pKAH1,<1.0,20,C=0.05,E3bg,Uncertain,A32,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2464,,AH -2464,Oc1nc(O)c2nccnc2n1,pKAH2,7.94,20,C=0.01,E3bg,Approximate,A32,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2464,,AH -2464,Oc1nc(O)c2nccnc2n1,pKAH1,-3.00,room_temp.,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,L52,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2464,,AH -2464,Oc1nc(O)c2nccnc2n1,pKAH3,12.64,room_temp. (assumed),Also calculates pK excited states from spectral shifts,O6,Uncertain,L52,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2464,,AH -2464,Oc1nc(O)c2nccnc2n1,pKAH2,7.95,,May not be thermodynamic constant,E or O,Uncertain,P26,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2464,,AH -2465,Oc1nc2cncnc2nc1O,pKAH1,<2.7,20,C=0.002,E3bg,Uncertain,A32,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2465,,AH -2465,Oc1nc2cncnc2nc1O,pKAH3,10.0,20,C=0.002,E3bg,Uncertain,A32,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2465,,AH -2465,Oc1nc2cncnc2nc1O,pKAH2,6.89,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2465,,AH -2466,Cc1nc2cncnc2nc1C,pKAH1,2.86,20,C=0.05 probably equilibrium pK involving covalently-hydrated cation,E3bg,Approximate,A71,,,"pteridine, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2466,,AH -2467,CN(C)c1ncc2nccnc2n1,pKAH1,3.00,20,C=0.01,E3bg,Approximate,A31,,,"pteridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2467,,AH -2468,CN(C)c1ncnc2nccnc12,pKAH1,4.30,20,C=0.01,E3bg,Approximate,A33,,,"pteridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2468,,AH -2469,CN(C)c1cnc2ncncc2n1,pKAH1,4.29,20,C=0.005,E3bg,Approximate,A32,,,"pteridine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2469,,AH -2470,CN(C)c1cnc2cncnc2n1,pKAH1,2.50,20,C=0.01,E3bg,Approximate,A34,,,"pteridine, 7-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2470,,AH -2471,Cc1nc2ncnc(N(C)C)c2nc1C,pKAH1,4.82,20,C=0.0025,E3bg,Approximate,B122,,,"pteridine, 4-dimethylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2471,,AH -2472,CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)CN2,pKAH1,4.53,Room,,O5,Uncertain,C36,,,"pteridine, 2-dimethylamino-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2472,,AH -2473,CN(C)c1nc(O)c2nccnc2n1,pKAH1,2.26,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2473,,AH -2473,CN(C)c1nc(O)c2nccnc2n1,pKAH2,7.81,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2473,,AH -2474,CNc1ncnc2nc(C)c(C)nc12,pKAH1,4.15,20,C=0.0025,E3bg,Approximate,B122,,,"pteridine, 6,7-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2474,,AH -2475,CCOC(=O)c1nc(O)nc2c1N=C(O)CN2,pKAH1,1.75,Room,,O5,Uncertain,C36,,,"pteridine, 4-ethoxycarbonyl-7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2475,,AH -2476,CCOC(=O)c1nc(OCC)nc2c1N=C(O)CN2,pKAH1,3.14,Room,C=4x10-5,O5,Uncertain,C36,,,"pteridine, 2-ethoxy-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2476,,AH -2477,CCn1c2nc(O)nc(=O)c-2nc(C)c1C,pKAH1,0.90,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P30,,,"pteridine, 8-ethyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2477,,AH -2477,CCn1c2nc(O)nc(=O)c-2nc(C)c1C,pKAH2,10.12,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P30,,,"pteridine, 8-ethyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2477,,AH -2478,O=CN1CCNc2ncncc21,pKAH1,4.99,20,C=0.0025,E3bg,Approximate,B107,,,"pteridine, 5-formyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2478,,AH -2479,Cc1ncnc2c1N(C=O)CCN2,pKAH1,5.42,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5-formyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2479,,AH -2480,NNc1ncnc2nccnc12,pKAH1,3.98,20,C=0.005,E3bg,Approximate,A34,,,"pteridine, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2480,,AH -2481,Oc1ncc2nccnc2n1,pKAH1,<2,20,C=0.01,E3bg,Uncertain,A31,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2481,,AH -2481,Oc1ncc2nccnc2n1,pKAH2,11.16,20,C=0.01,E3bg,Approximate,A31,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2481,,AH -2481,Oc1ncc2nccnc2n1,pKAH2(anhydrous),7.7,20,"True of anhydrous species, rapid titration",E3bg,Uncertain,P25,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2481,,AH -2481,Oc1ncc2nccnc2n1,pKAH2(hydrated),10.15,20,Equilibrium pK involving covalently hydrated neutral molecule,E3bg,Approximate,P25,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2481,,AH -2481,Oc1ncc2nccnc2n1,pKAH2(hydrated),11.05,20,"pK of covalently hydrated species, rapid titration",E3bg,Approximate,P25,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2481,,AH -2482,Oc1ncnc2nccnc12,pKAH1,-0.17,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,B128,,,"pteridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2482,,AH -2482,Oc1ncnc2nccnc12,pKAH2,7.92,20,C=0.01,E3bg,Approximate,A31,,,"pteridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2482,,AH -2483,Oc1cnc2ncncc2n1,pKAH1,3.65,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2483,,AH -2483,Oc1cnc2ncncc2n1,pKAH2,6.7,20,C=0.002,E3bg,Uncertain,A32,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2483,,AH -2483,Oc1cnc2ncncc2n1,pKAH2,6.45,20,"C=0.001, true pK of 6-hydroxypteridine",E3bg,Approximate,P25,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2483,,AH -2483,Oc1cnc2ncncc2n1,pKAH2,8.55,20 (assumed),Equilibrium involving anhydrous and covalently- hydrated species,E3bg,Approximate,P25,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2483,,AH -2483a,OC1=Nc2cncnc2NC1O,pKAH2,9.90,20,Transcription note: Originally from entry for 6-hydroxypteridine; original tabulation seems erroneous,E3bg,Approximate,P25,,,"pteridine, 7,8-dihydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2483a,,AH -2484,Oc1cnc2cncnc2n1,pKAH1,-2.0,20,C=0.005,O6,Uncertain,A32,,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2484,,AH -2484,Oc1cnc2cncnc2n1,pKAH2,1.2,20,C=0.005,O6,Uncertain,A32,,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2484,,AH -2484,Oc1cnc2cncnc2n1,pKAH3,6.43,20,C=0.005,E3bg,Approximate,A32,,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2484,,AH -2485,CNc1nc(O)c2nc(C)c(C)nc2n1,pKAH1,2.4,,No details,O,Uncertain,A66,,,"pteridine, 4-hydroxy-6,7-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2485,,AH -2486,COc1nc(O)c2nccnc2n1,pKAH1,-0.93,room_temp.,In aq. H2SO4 solutions,O6,Uncertain,L52,,,"pteridine, 4-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2486,,AH -2487,Cc1cnc2nc(O)ncc2n1,pKAH1,-0.2,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A45,,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2487,,AH -2487,Cc1cnc2nc(O)ncc2n1,pKAH2(hydrated),11.0,20,"C=0.02, rapid titration, pK is for covalently hydrated species",E3bg,Uncertain,A45,,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2487,,AH -2487,Cc1cnc2nc(O)ncc2n1,pKAH2(anhydrous),8.0,20,"Rapid titration, pK is for anhydrous species",E3bg,Uncertain,A45,,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2487,,AH -2488,Cc1ncc2nc(O)cnc2n1,pKAH1,4.65,20,"C=0.004, equilibrium covalent hydration occurs",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2488,,AH -2488,Cc1ncc2nc(O)cnc2n1,pKAH2(anhydrous),6.33,20,"C=0.004, pK of anhydrous species",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2488,,AH -2488,Cc1ncc2nc(O)cnc2n1,pKAH2(hydrated),9.5,20,"C=0.004, pK of covalently hydrated species",E3bg,Uncertain,A53,,,"pteridine, 6-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2488,,AH -2488,Cc1ncc2nc(O)cnc2n1,pKAH2(anhydrous),6.53,20,"Rapid titration, pK of anhydrous species",E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2488,,AH -2488,Cc1ncc2nc(O)cnc2n1,pKAH2,8.50,20,Equilibrium pK involving covalently hydrated species,E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2488,,AH -2488,Cc1ncc2nc(O)cnc2n1,pKAH2(hydrated),10.05,20,"pK of covalently hydrated species, rapid titration",E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2488,,AH -2489,Cc1ncnc2ncc(O)nc12,pKAH1,4.08,20,"C=0.001, equilibrium pk, covalent hydration occurs",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2489,,AH -2489,Cc1ncnc2ncc(O)nc12,pKAH2(anhydrous),6.41,20,C=0.001 pK of anhydrous species,E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2489,,AH -2489,Cc1ncnc2ncc(O)nc12,pKAH2(hydrated),9.5,20,C=0.001 pK of covalently hydrated species,E3bg,Uncertain,A53,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2489,,AH -2489,Cc1ncnc2ncc(O)nc12,pKAH2(anhydrous),6.3,20,"pK of anhydrous species, rapid titration",E3bg,Uncertain,I3,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2489,,AH -2489,Cc1ncnc2ncc(O)nc12,pKAH2,8.20,20,Equilibrium pK involving covalent hydration,E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2489,,AH -2489,Cc1ncnc2ncc(O)nc12,pKAH2(hydrated),10.0,20,"pK of covalently hydrated species, rapid titration",E3bg,Uncertain,I3,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2489,,AH -2490,Cc1nc2ncncc2nc1O,pKAH1,3.69,20,"C=0.007, equilibrium values, covalent hydration",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2490,,AH -2490,Cc1nc2ncncc2nc1O,pKAH2,7.20,20,"C=0.007, equilibrium values, covalent hydration",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2490,,AH -2490,Cc1nc2ncncc2nc1O,pKAH2(hydrated),7.09,20,"pK of anhydrous species, rapid titration",E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2490,,AH -2490,Cc1nc2ncncc2nc1O,pKAH2,7.46,20,"Equilibrium pk, involving covalently hydrated species",E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2490,,AH -2490,Cc1nc2ncncc2nc1O,pKAH2(hydrated),10.0,20,"pk of covalently hydrated species, rapid titration",E3bg,Uncertain,I3,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2490,,AH -2491,Cc1ncc2ncc(O)nc2n1,pKAH1,1.68,20,C=0.01,E3bg,Uncertain,A53,,,"pteridine, 7-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2491,,AH -2491,Cc1ncc2ncc(O)nc2n1,pKAH2,6.70,20,C=0.005,E3bg,Approximate,A53,,,"pteridine, 7-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2491,,AH -2492,CNc1nc(O)c2nccnc2n1,pKAH1,1.96,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B123,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2492,,AH -2492,CNc1nc(O)c2nccnc2n1,pKAH2,8.18,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B123,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2492,,AH -2492,CNc1nc(O)c2nccnc2n1,pKAH1,1.95,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2492,,AH -2492,CNc1nc(O)c2nccnc2n1,pKAH2,7.95,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2492,,AH -2494,COc1ncc2nccnc2n1,pKAH1,2.10,20,C=0.01,E3bg,Uncertain,A33,,,"pteridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2494,,AH -2495,COc1ncnc2nccnc12,pKAH1,1.04,20,C=0.033,E3bg,Uncertain,A34,,,"pteridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2495,,AH -2496,COc1cnc2ncncc2n1,pKAH1,3.57,20,C=0.01,E3bg,Approximate,A32,,,"pteridine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2496,,AH -2497,COc1cnc2cncnc2n1,pKAH1,1.64,20,C=0.02 probably equilibrium pK involving partial covalent hydration of cation,E3bg,Approximate,A34,,,"pteridine, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2497,,AH -2498,Cc1ncc2nccnc2n1,pKAH1,4.80,20,"C=0.05, equilibrium pk, cation hydrates covalently",E3bg,Approximate,A34,,,"pteridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2498,,AH -2498,Cc1ncc2nccnc2n1,pKAH2,12.54,20,"Equilibrium pk due to formation of 3,4-hihydro-4-hydroxy-2-methylpteridine",O7,Uncertain,P23,,,"pteridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2498,,AH -2499,Cc1ncnc2nccnc12,pKAH1,2.87,20,"C=0.07, sensitive to acids, probably equilibrium pK. involving hydrated cation and anhydrous neutral molecule",E3bg,Uncertain,A34,,,"pteridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2499,,AH -2500,Cc1cnc2cncnc2n1,pKAH1,3.42,20,"C=0.05, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A34,,,"pteridine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2500,,AH -2500,Cc1cnc2cncnc2n1,pKAH2,13.18,20,"Equilibrium pK due to formation of 3,4-dihydro-4-hydroxy-7-methylpteridine",O7,Uncertain,P23,,,"pteridine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2500,,AH -2501,CNc1ncc2nccnc2n1,pKAH1,3.59,20,C=0.01,E3bg,Approximate,A33,,,"pteridine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2501,,AH -2502,CNc1ncnc2nccnc12,pKAH1,3.68,20,C=0.005,E3bg,Approximate,B122,,,"pteridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2502,,AH -2503,CSc1ncnc2nc(C)cnc12,pKAH1,<2,20,C=0.02,E3bg,Uncertain,A34,,,"pteridine, 7-methyl-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2503,,AH -2504,CSc1ncc2nccnc2n1,pKAH1,2.2,20,"C=0.01, sensitive to acids",E3bg,Uncertain,A34,,,"pteridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2504,,AH -2505,CSc1ncnc2nccnc12,pKAH1,2.53,20,C=0.04,E3bg,Approximate,A34,,,"pteridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2505,,AH -2506,CSc1cnc2cncnc2n1,pKAH1,2.46,20,C=0.01,E3bg,Approximate,A34,,,"pteridine, 7-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2506,,AH -2507,c1ncc2c(n1)NCCN2,pKAH1,6.60,20,C=0.01,E3bg,Approximate,B107,,,"pteridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2507,,AH -2509,Oc1ncc2c(n1)NCCN2,pKAH1,4.31,20,C=0.02,E3bg,Approximate,A45,,,"pteridine, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2509,,AH -2509,Oc1ncc2c(n1)NCCN2,pKAH2,12.5,20,C=0.02,O6,Uncertain,A45,,,"pteridine, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2509,,AH -2510,Oc1ncnc2c1NCCN2,pKAH1,3.86,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6,7,8-tetrahydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2510,,AH -2510,Oc1ncnc2c1NCCN2,pKAH2,10.13,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6,7,8-tetrahydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2510,,AH -2511,Cn1c(=O)c2ncc(O)nc2n(C)c1=O,pKAH1,-2.2,20,May not be thermodynamic constant,O6,Uncertain,P27,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2511,,AH -2511,Cn1c(=O)c2ncc(O)nc2n(C)c1=O,pKAH2,3.47,20,May not be thermodynamic constant,E or O,Uncertain,P27,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2511,,AH -2512,Cc1ncnc2c1NCCN2,pKAH1,6.71,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2512,,AH -2513,Nc1nc(N)c2nc(N)c(N)nc2n1,pKAH1,6.82,20,C=10-4,O5,Approximate,A43,,,"pteridine, 2,4,6,7-tetramino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2513,,AH -2514,Nc1cnc2c(N)nc(N)nc2n1,pKAH1,6.29,20,C=0.001,E3bg,Approximate,A43,,,"pteridine, 2,4,7-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2514,,AH -2515,Nc1nc2ncnc(N)c2nc1N,pKAH1,5.56,20,C=0.001,E3bg,Approximate,A43,,,"pteridine, 4,6,7-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2515,,AH -2516,Cc1ncc2nc(C)c(C)nc2n1,pKAH1,3.69,20,"C=0.05, probably equilibrium pK involving covalently-hydrated cation",E3bg,Approximate,A34,,,"pteridine, 2,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2516,,AH -2517,c1ncc2[nH]cnc2n1,pKAH1,2.30,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2517,,AH -2517,c1ncc2[nH]cnc2n1,pKAH2,8.96,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2517,,AH -2517,c1ncc2[nH]cnc2n1,pKAH1,2.48,not_stated,"C=0.1 (K1), 0.01 (K2)",O5,Uncertain,B51,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2517,,AH -2517,c1ncc2[nH]cnc2n1,pKAH2,8.96,not_stated,"C=0.1 (K1), 0.01 (K2)",O5,Uncertain,B51,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2517,,AH -2518,Nc1ncc2[nH]cnc2n1,pKAH1,-0.28,20,C=0.05,O6,Approximate,A30,,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2518,,AH -2518,Nc1ncc2[nH]cnc2n1,pKAH2,3.73,20,C=0.05,E3bg,Approximate,A30,,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2518,,AH -2518,Nc1ncc2[nH]cnc2n1,pKAH3,10.00,20,C=0.05,E3bg,Approximate,A30,,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2518,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.12,25,C=0.0012 to 0.007,E3bh,Approximate,T5,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,9.83,25,C=0.0012 to 0.007,E3bh,Approximate,T5,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.12,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,9.75,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.07,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,9.52,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.18,20,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,10.00,20,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.08,30,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,9.71,30,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.02,40,Approximate thermodynamic quantities are derived from the results,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,9.53,40,Approximate thermodynamic quantities are derived from the results,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.19,20,C=0.01,E3bg,Approximate,A15,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,<1,20,"C=0.05, as hydrochloride",E3bg,Uncertain,A30,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,4.20,20,C=0.005,E3bg,Approximate,A30,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.30,10,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.15,25,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,9.7,25,I=0.005,E3bg,Uncertain,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,3.99,40,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,2.2,,No details,,Uncertain,L13,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,9.8,,No details,,Uncertain,L13,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.15,,No details,O,Uncertain,S74,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,9.80,,No details,O,Uncertain,S74,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.1,25,No details,E3bh,Uncertain,O4,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.16,,No details,,,K69,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH1,4.20,25,No details,"E3bg, R4",Approximate,I15,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2519,Nc1ncnc2nc[nH]c12,pKAH2,9.87,25 (assumed),No details,"E3bg, R4",Approximate,I15,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2519,,AH -2520,Nc1nc2ncncc2[nH]1,pKAH1,4.64,20,"C=0.01, as hydrochloride",E3bg,Approximate,A30,,,"purine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2520,,AH -2520,Nc1nc2ncncc2[nH]1,pKAH2,9.38,20,C=0.003,E3bg,Approximate,A30,,,"purine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2520,,AH -2522,Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1,pKAH1,0.3,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6,8-bistrifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2522,,AH -2522,Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1,pKAH2,5.02,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6,8-bistrifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2522,,AH -2523,Nc1ncnc2c1ncn2NC1CCCCC1,pKAH1,4.19,,No details,,Uncertain,L13,,,"purine, 6-amino-9-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2523,,AH -2524,Nc1nc(O)c2[nH]cnc2n1,pKAH1,3.3,25,C=0.0012 to 0.007,E3bh,Uncertain,T5,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2524,,AH -2524,Nc1nc(O)c2[nH]cnc2n1,pKAH2,9.2,25,C=0.0012 to 0.007,E3bh,Uncertain,T5,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2524,,AH -2524,Nc1nc(O)c2[nH]cnc2n1,pKAH3,12.3,25 (assumed),C=0.0012 to 0.007,E3bh,Uncertain,T5,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2524,,AH -2524,Nc1nc(O)c2[nH]cnc2n1,pKAH2,9.36,,No details,,Uncertain,C15,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2524,,AH -2524,Nc1nc(O)c2[nH]cnc2n1,pKAH1,3.2,,No details,O,Uncertain,C44,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2524,,AH -2524,Nc1nc(O)c2[nH]cnc2n1,pKAH2,9.6,,No details,O,Uncertain,C44,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2524,,AH -2525,Nc1nc(O)nc2nc[nH]c12,pKAH1,4.47,20,,O5,Uncertain,A30,,,"purine, 6-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2525,,AH -2525,Nc1nc(O)nc2nc[nH]c12,pKAH2,9.03,20,,O5,Uncertain,A30,,,"purine, 6-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2525,,AH -2526,Nc1ncc2[nH]c(-c3ccccc3)nc2n1,pKAH1,3.97,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2-amino-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2526,,AH -2526,Nc1ncc2[nH]c(-c3ccccc3)nc2n1,pKAH2,9.21,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2-amino-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2526,,AH -2527,Nc1nc(C(F)(F)F)c2[nH]cnc2n1,pKAH1,1.85,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2527,,AH -2527,Nc1nc(C(F)(F)F)c2[nH]cnc2n1,pKAH2,8.87,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2527,,AH -2528,O=C(O)c1nc2ncncc2[nH]1,pKAH1,0,20,,Solubility,Very uncertain,A24,,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2528,,AH -2528,O=C(O)c1nc2ncncc2[nH]1,pKAH2,2.93,20,,E3bg,Approximate,A24,,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2528,,AH -2528,O=C(O)c1nc2ncncc2[nH]1,pKAH3,9.41,20,,E3bg,Approximate,A24,,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2528,,AH -2529,Clc1ncnc2nc[nH]c12,pKAH1,<2,20,C=0.03,E3bg,Uncertain,A30,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2529,,AH -2529,Clc1ncnc2nc[nH]c12,pKAH2,7.85,20 (assumed),C=0.01,E3bg,Approximate,A30,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2529,,AH -2529,Clc1ncnc2nc[nH]c12,pKAH2,7.68,not_stated,C=0.01,O5,Uncertain,B51,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2529,,AH -2530,N#Cc1ncnc2nc[nH]c12,pKAH1,0.3,not_stated,,O,Uncertain,G13,,,"purine, 6-cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2530,,AH -2530,N#Cc1ncnc2nc[nH]c12,pKAH2,6.88,not_stated (assumed),,"O, E",Uncertain,G13,,,"purine, 6-cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2530,,AH -2531,c1nc(NC2CCCCC2)c2[nH]cnc2n1,pKAH1,4.2,,No details,,Uncertain,L13,,,"purine, 6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2531,,AH -2531,c1nc(NC2CCCCC2)c2[nH]cnc2n1,pKAH2,10.2,,No details,,Uncertain,L13,,,"purine, 6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2531,,AH -2532,c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1,pKAH1,4.4,,No details,,Uncertain,L13,,,"purine, 9-cyclohexyl-6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2532,,AH -2533,Nc1nc(N)c2[nH]cnc2n1,pKAH1,<1,20,"C=1.2x210-5, in 0.01M acetate buffers",,Uncertain,A30,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2533,,AH -2533,Nc1nc(N)c2[nH]cnc2n1,pKAH2,5.05,20,C=0.02,E3bg,Approximate,A30,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2533,,AH -2533,Nc1nc(N)c2[nH]cnc2n1,pKAH3,10.81,20,C=0.02,E3bg,Approximate,A30,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2533,,AH -2533,Nc1nc(N)c2[nH]cnc2n1,pKAH2,4.98,20,"C=1.2x210-5, in 0.01M acetate buffers",O5,Uncertain,L68,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2533,,AH -2534,Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1,pKAH1,3.68,not_stated,,O5,Uncertain,G14,,,"purine, 2,6-diamino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2534,,AH -2534,Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1,pKAH2,7.55,not_stated,,O5,Uncertain,G14,,,"purine, 2,6-diamino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2534,,AH -2535,Cn1cnc2ncn(C)c2c1=O,pKAH1,2.13,20,C=0.01,E3bg,Approximate,B129,,,"purine, 1,6-dihydro-1,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2535,,AH -2536,Cn1c(=O)n(C)c2ncncc21,pKAH1,2.8,20,,E3bg,Uncertain,B129,,,"purine, 7,8-dihydro-7,9-dimethyl-8-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2536,,AH -2538,Cn1cnc2nc(O)[nH]c2c1=O,pKAH1,<2,20,C=0.0025,E3bg,Uncertain,B117,,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2538,,AH -2538,Cn1cnc2nc(O)[nH]c2c1=O,pKAH2,8.54,20,C=0.0025,E3bg,Approximate,B117,,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2538,,AH -2538,Cn1cnc2nc(O)[nH]c2c1=O,pKAH3,11.87,20,C=0.0025,E3bg,Uncertain,B117,,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2538,,AH -2539,Cn1c(=O)ncc2[nH]c(O)nc21,pKAH1,1.25,28?,,O,Uncertain,B58,,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2539,,AH -2539,Cn1c(=O)ncc2[nH]c(O)nc21,pKAH2,8.0,28?,,O,Uncertain,B58,,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2539,,AH -2539,Cn1c(=O)ncc2[nH]c(O)nc21,pKAH3,13.0,28?,,O,Uncertain,B58,,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2539,,AH -2540,Cn1cnc2nc[nH]c2c1=N,pKAH1,11.0,20,"I=0.05, ""mixed"" constants",O,Uncertain,B108,,,"purine, 1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2540,,AH -2540,Cn1cnc2nc[nH]c2c1=N,pKAH2,7.0,20,"I=0.05, ""mixed"" constants",O,Uncertain,B108,,,"purine, 1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2540,,AH -2543,Oc1nc(O)c2[nH]cnc2n1,pKAH2,7.45,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2543,,AH -2543,Oc1nc(O)c2[nH]cnc2n1,pKAH3,11.13,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2543,,AH -2543,Oc1nc(O)c2[nH]cnc2n1,pKAH2,7.7,18+0.5,C=0.001,E3bh,Uncertain,O3,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2543,,AH -2543,Oc1nc(O)c2[nH]cnc2n1,pKAH1,0.8,,No details,O,Uncertain,C44,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2543,,AH -2543,Oc1nc(O)c2[nH]cnc2n1,pKAH2,7.7,,No details,O,Uncertain,C44,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2543,,AH -2543,Oc1nc(O)c2[nH]cnc2n1,pKAH3,12,,No details,O,Uncertain,C44,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2543,,AH -2544,Oc1ncc2[nH]c(O)nc2n1,pKAH1,0.5,,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2544,,AH -2544,Oc1ncc2[nH]c(O)nc2n1,pKAH2,7.4,,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2544,,AH -2544,Oc1ncc2[nH]c(O)nc2n1,pKAH3,12.3,,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2544,,AH -2545,Cn1c(O)nc2c(O)ncnc21,pKAH1,<1.5,20,C=0.005,E3bg,Uncertain,B117,,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2545,,AH -2545,Cn1c(O)nc2c(O)ncnc21,pKAH2,8.34,20,C=0.005,E3bg,Approximate,B117,,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2545,,AH -2545,Cn1c(O)nc2c(O)ncnc21,pKAH3,11.79,20,C=0.005,E3bg,Uncertain,B117,,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2545,,AH -2546,Cn1c(O)nc2nc(O)ncc21,pKAH1,0,28?,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2546,,AH -2546,Cn1c(O)nc2nc(O)ncc21,pKAH2,7.7,28?,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2546,,AH -2546,Cn1c(O)nc2nc(O)ncc21,pKAH3,12.0,28?,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2546,,AH -2547,Cn1c(O)nc2cnc(O)nc21,pKAH1,0.3,28?,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2547,,AH -2547,Cn1c(O)nc2cnc(O)nc21,pKAH2,8.5,28?,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2547,,AH -2548,CN(C)c1ncc2[nH]cnc2n1,pKAH1,4.00,20,C=0.002,E3bg,Approximate,A30,,,"purine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2548,,AH -2548,CN(C)c1ncc2[nH]cnc2n1,pKAH2,10.24,20,C=0.002,E3bg,Approximate,A30,,,"purine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2548,,AH -2549,CN(C)c1ncnc2nc[nH]c12,pKAH1,<1,20,"C=0.02, decomposed by alkali",,Uncertain,A30,,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2549,,AH -2549,CN(C)c1ncnc2nc[nH]c12,pKAH2,3.83,20,"C=0.02, decomposed by alkali",E3bg,Approximate,A30,,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2549,,AH -2549,CN(C)c1ncnc2nc[nH]c12,pKAH3,10.5,20,"C=0.02, decomposed by alkali",E3bg,Uncertain,A30,,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2549,,AH -2550,CN(C)c1nc2ncncc2[nH]1,pKAH1,<1,20,"C=0.03 (K2), 0.02 (K3)",,Uncertain,A30,,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2550,,AH -2550,CN(C)c1nc2ncncc2[nH]1,pKAH2,4.75,20,"C=0.03 (K2), 0.02 (K3)",E3bg,Approximate,A30,,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2550,,AH -2550,CN(C)c1nc2ncncc2[nH]1,pKAH3,9.77,20,"C=0.03 (K2), 0.02 (K3)",E3bg,Approximate,A30,,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2550,,AH -2551,CN(C)C(=O)c1ncnc2nc[nH]c12,pKAH1,0,not_stated,,"O5, O6",Very uncertain,G13,,,"purine, 6-dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2551,,AH -2551,CN(C)C(=O)c1ncnc2nc[nH]c12,pKAH2,7.9,not_stated,,"O5, O6",Uncertain,G13,,,"purine, 6-dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2551,,AH -2552,CCOC(=O)Nc1ncnc2nc[nH]c12,pKAH1,2.4,not_stated,,O5,Uncertain,G13,,,"purine, 6-(ethoxycarbonyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2552,,AH -2552,CCOC(=O)Nc1ncnc2nc[nH]c12,pKAH2,9.63,not_stated,,O5,Uncertain,G13,,,"purine, 6-(ethoxycarbonyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2552,,AH -2552,CCOC(=O)Nc1ncnc2nc[nH]c12,pKAH3,12.2,not_stated,,O5,Uncertain,G13,,,"purine, 6-(ethoxycarbonyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2552,,AH -2553,CCNc1nc(C)nc2nc[nH]c12,pKAH1,5.01,20,"C=7X10-5, in 0.01M acetate buffers",O5,Uncertain,L68,,,"purine, 6-ethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2553,,AH -2554,O=Cc1ncnc2nc[nH]c12,pKAH1,2.4,not_stated,,O5,Uncertain,G15,,,"purine, 6-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2554,,AH -2554,O=Cc1ncnc2nc[nH]c12,pKAH2,8.8,not_stated,,O5,Uncertain,G15,,,"purine, 6-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2554,,AH -2555,NN=Cc1ncnc2nc[nH]c12,pKAH1,2.8,not_stated,,O5,Uncertain,G15,,,"purine, 6-hydrazonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2555,,AH -2555,NN=Cc1ncnc2nc[nH]c12,pKAH2,9.2,not_stated,,O5,Uncertain,G15,,,"purine, 6-hydrazonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2555,,AH -2556,Oc1ncc2[nH]cnc2n1,pKAH1,1.65,20,C=0.02,E3bg,Uncertain,A30,,,"purine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2556,,AH -2556,Oc1ncc2[nH]cnc2n1,pKAH2,8.47,20 (assumed),C=0.02,E3bg,Approximate,A30,,,"purine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2556,,AH -2556,Oc1ncc2[nH]cnc2n1,pKAH3,11.98,20 (assumed),C=0.02,E3bg,Approximate,A30,,,"purine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2556,,AH -2557,Oc1ncnc2nc[nH]c12,pKAH1,1.91,20,"C=0.025, as hydrochloride","E3bg, E3bg",Approximate,A30,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2557,,AH -2557,Oc1ncnc2nc[nH]c12,pKAH2,8.96,20,C=0.005,E3bg,Approximate,A30,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2557,,AH -2557,Oc1ncnc2nc[nH]c12,pKAH3,12.18,20,C=0.02,E3bg,Uncertain,A30,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2557,,AH -2557,Oc1ncnc2nc[nH]c12,pKAH2,8.7,25,C=0.02,E3bh,Uncertain,O4,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2557,,AH -2558,Oc1nc2ncncc2[nH]1,pKAH1,2.56,20,C=0.005,E3bg,Approximate,A30,,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2558,,AH -2558,Oc1nc2ncncc2[nH]1,pKAH2,8.26,20,C=0.005,E3bg,Approximate,A30,,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2558,,AH -2558,Oc1nc2ncncc2[nH]1,pKAH3,>12,20,C=0.005,E3bg,Uncertain,A30,,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2558,,AH -2560,ONc1ncnc2nc[nH]c12,pKAH1,1.23,,No details,O,Uncertain,S74,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2560,,AH -2560,ONc1ncnc2nc[nH]c12,pKAH2,6.73,,No details,O,Uncertain,S74,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2560,,AH -2560,ONc1ncnc2nc[nH]c12,pKAH1,3.80,not_stated,No details,O5,Uncertain,G13,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2560,,AH -2560,ONc1ncnc2nc[nH]c12,pKAH2,9.83,not_stated,No details,O5,Uncertain,G13,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2560,,AH -2560,ONc1ncnc2nc[nH]c12,pKAH3,>12,not_stated (assumed),No details,"O5, E",Very uncertain,G13,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2560,,AH -2561,Cn1cnc2cnc(O)nc21,pKAH1,<1.5,20,C=0.01,E3bg,Uncertain,B129,,,"purine, 2-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2561,,AH -2561,Cn1cnc2cnc(O)nc21,pKAH2,9.22,20,C=0.01,E3bg,Approximate,B129,,,"purine, 2-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2561,,AH -2562,Cn1cnc2c(O)ncnc21,pKAH1,1.83,20,C=0.01,E3bg,Uncertain,B129,,,"purine, 6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2562,,AH -2562,Cn1cnc2c(O)ncnc21,pKAH2,9.35,20,C=0.01,E3bg,Approximate,B129,,,"purine, 6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2562,,AH -2563,Cn1c(O)nc2ncncc21,pKAH1,2.66,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2563,,AH -2563,Cn1c(O)nc2ncncc21,pKAH2,8.23,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2563,,AH -2564,OCc1nc2ncncc2[nH]1,pKAH1,2.58,20,C=0.02,E3bg,Approximate,A19,,,"purine, 8-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2564,,AH -2564,OCc1nc2ncncc2[nH]1,pKAH2,8.83,20,C=0.02,E3bg,Approximate,A19,,,"purine, 8-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2564,,AH -2565,Cn1c(O)nc2cncnc21,pKAH1,2.77,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2565,,AH -2565,Cn1c(O)nc2cncnc21,pKAH2,9.08,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2565,,AH -2566,Oc1nc(C(F)(F)F)nc2nc[nH]c12,pKAH1,1.1,not_stated,,O5,Uncertain,G14,,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2566,,AH -2566,Oc1nc(C(F)(F)F)nc2nc[nH]c12,pKAH2,5.1,not_stated,,O5,Uncertain,G14,,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2566,,AH -2566,Oc1nc(C(F)(F)F)nc2nc[nH]c12,pKAH3,11.2,not_stated,,O5,Uncertain,G14,,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2566,,AH -2567,Sc1ncc2[nH]cnc2n1,pKAH1,0.5,20,"C=0.0025, decomposed by alkali",O5,Uncertain,A30,,,"purine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2567,,AH -2567,Sc1ncc2[nH]cnc2n1,pKAH2,7.17,20,"C=0.0025, decomposed by alkali",E3bg,Approximate,A30,,,"purine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2567,,AH -2567,Sc1ncc2[nH]cnc2n1,pKAH3,10.4,20,"C=0.0025, decomposed by alkali",E3bg,Uncertain,A30,,,"purine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2567,,AH -2568,Cn1c(S)nc2cncnc21,pKAH1,<2.5,20,C=0.002,E3bg,Uncertain,B129,,,"purine, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2568,,AH -2568,Cn1c(S)nc2cncnc21,pKAH2,7.50,20,C=0.002,E3bg,Approximate,B129,,,"purine, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2568,,AH -2569,COc1ncc2[nH]cnc2n1,pKAH1,2.43,20,"C=0.001 (K1), 0.01 (K2)",E3bg,Uncertain,A30,,,"purine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2569,,AH -2569,COc1ncc2[nH]cnc2n1,pKAH2,9.2,20,"C=0.001 (K1), 0.01 (K2)",E3bg,Uncertain,A30,,,"purine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2569,,AH -2570,COc1ncnc2nc[nH]c12,pKAH1,2.17,20,"C=0.02 (K1), 0.005 (K2)",E3bg,Approximate,A30,,,"purine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2570,,AH -2570,COc1ncnc2nc[nH]c12,pKAH2,9.18,20,"C=0.02 (K1), 0.005 (K2)",E3bg,Approximate,A30,,,"purine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2570,,AH -2571,COc1nc2ncncc2[nH]1,pKAH1,3.11,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2571,,AH -2571,COc1nc2ncncc2[nH]1,pKAH2,7.76,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2571,,AH -2573,Cc1ncnc2nc[nH]c12,pKAH1,2.5,20,C=0.1,E3bg,Uncertain,A30,,,"purine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2573,,AH -2573,Cc1ncnc2nc[nH]c12,pKAH2,9.05,20,C=0.01,E3bg,Approximate,A30,,,"purine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2573,,AH -2574,Cn1cnc2ncncc21,pKAH1,2.25,not_stated,,O5,Uncertain,B51,,,"purine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2574,,AH -2575,Cc1nc2ncncc2[nH]1,pKAH1,2.76,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,"purine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2575,,AH -2575,Cc1nc2ncncc2[nH]1,pKAH2,9.40,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,"purine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2575,,AH -2576,Cn1cnc2cncnc21,pKAH1,2.27,20,C=0.1,E3bg,Approximate,A30,,,"purine, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2576,,AH -2576,Cn1cnc2cncnc21,pKAH1,2.44,not_stated,C=0.1,O5,Uncertain,B51,,,"purine, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2576,,AH -2577,CNc1ncnc2nc[nH]c12,pKAH1,<1,,C=0.007,,Uncertain,A30,,,"purine, 6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2577,,AH -2577,CNc1ncnc2nc[nH]c12,pKAH2,4.15,20,C=0.007,E3bg,Approximate,A30,,,"purine, 6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2577,,AH -2577,CNc1ncnc2nc[nH]c12,pKAH3,10.02,20,C=0.007,E3bg,Approximate,A30,,,"purine, 6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2577,,AH -2578,CNc1nc2ncncc2[nH]1,pKAH1,4.75,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2578,,AH -2578,CNc1nc2ncncc2[nH]1,pKAH2,9.59,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2578,,AH -2580,CNc1nc(C)nc2nc[nH]c12,pKAH1,5.04,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,,,"purine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2580,,AH -2581,CSc1nc2cncnc2n1C,pKAH1,2.95,20,C=0.01,E3bg,Approximate,B129,,,"purine, 9-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2581,,AH -2582,CSc1ncc2[nH]cnc2n1,pKAH1,1.89,20,C=0.0025,E3bg,Uncertain,A30,,,"purine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2582,,AH -2582,CSc1ncc2[nH]cnc2n1,pKAH2,8.93,20 (assumed),C=0.0025,E3bg,Approximate,A30,,,"purine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2582,,AH -2583,CSc1ncnc2nc[nH]c12,pKAH1,0,20,C=0.0025,O6,Uncertain,A30,,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2583,,AH -2583,CSc1ncnc2nc[nH]c12,pKAH2,8.76,20,C=0.0025,E3bg,Approximate,A30,,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2583,,AH -2584,CSc1nc2ncncc2[nH]1,pKAH1,2.92,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2584,,AH -2584,CSc1nc2ncncc2[nH]1,pKAH2,7.70,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2584,,AH -2585,c1ccc(CCNc2ncnc3nc[nH]c23)cc1,pKAH1,4.2,,No details,,Uncertain,L13,,,"purine, 6-phenethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2585,,AH -2585,c1ccc(CCNc2ncnc3nc[nH]c23)cc1,pKAH2,10.1,,No details,,Uncertain,L13,,,"purine, 6-phenethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2585,,AH -2586,c1ccc(-c2nc3ncncc3[nH]2)cc1,pKAH1,2.66,20,"C=0.0017, as hydrochloride",E3bg,Uncertain,A30,,,"purine, 8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2586,,AH -2586,c1ccc(-c2nc3ncncc3[nH]2)cc1,pKAH2,8.10,20,C=0.001,E3bg,Approximate,A30,,,"purine, 8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2586,,AH -2588,Nc1nc(N)c2[nH]c(N)nc2n1,pKAH1,2.31,20,C=0.033,E3bg,Approximate,A30,,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2588,,AH -2588,Nc1nc(N)c2[nH]c(N)nc2n1,pKAH2,6.17,20,C=0.033,E3bg,Approximate,A30,,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2588,,AH -2588,Nc1nc(N)c2[nH]c(N)nc2n1,pKAH3,10.85,20,C=0.033,E3bg,Approximate,A30,,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2588,,AH -2589,FC(F)(F)c1ncnc2nc[nH]c12,pKAH1,<0,not_stated,,O5,Uncertain,G14,,,"purine, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2589,,AH -2589,FC(F)(F)c1ncnc2nc[nH]c12,pKAH2,7.35,not_stated,,O5,Uncertain,G14,,,"purine, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2589,,AH -2590,FC(F)(F)c1nc2ncncc2[nH]1,pKAH1,1.0,not_stated,,O5,Uncertain,G14,,,"purine, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2590,,AH -2590,FC(F)(F)c1nc2ncncc2[nH]1,pKAH2,5.12,not_stated,,O5,Uncertain,G14,,,"purine, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2590,,AH -2591,NC(=O)Nc1ncnc2nc[nH]c12,pKAH1,2.35,not_stated,,O5,Uncertain,G13,,,"purine, 6-ureido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2591,,AH -2591,NC(=O)Nc1ncnc2nc[nH]c12,pKAH2,9.95,not_stated,,O5,Uncertain,G13,,,"purine, 6-ureido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2591,,AH -2592,Nc1c2[nH]cnc2nc[n+]1[O-],pKAH1,2.69,20,No details,E3bg,Approximate,P21,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2592,,AH -2592,Nc1c2[nH]cnc2nc[n+]1[O-],pKAH2,8.845,20,No details,E3bg,Approximate,P21,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2592,,AH -2592,Nc1c2[nH]cnc2nc[n+]1[O-],pKAH3,15.4,20,No details,O7,Uncertain,P21,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2592,,AH -2592,Nc1c2[nH]cnc2nc[n+]1[O-],pKAH1,2.6,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2592,,AH -2592,Nc1c2[nH]cnc2nc[n+]1[O-],pKAH2,9.0,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2592,,AH -2592,Nc1c2[nH]cnc2nc[n+]1[O-],pKAH3,13,,No details,O,Very uncertain,S74,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2592,,AH -2593,Nc1nc2nc[nH]c2c(N)[n+]1[O-],pKAH1,1.0,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2593,,AH -2593,Nc1nc2nc[nH]c2c(N)[n+]1[O-],pKAH2,3.7,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2593,,AH -2593,Nc1nc2nc[nH]c2c(N)[n+]1[O-],pKAH3,9.7,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2593,,AH -2593,Nc1nc2nc[nH]c2c(N)[n+]1[O-],pKAH4,12.0,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2593,,AH -2601,Cn1ncc2c(N)nc(Cl)nc21,pKAH1,2.65,20,"C=1.3x10-4, in 0.01M glycine buffers",O5,Uncertain,L68,,"- Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-chloro-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2601,,AH -2602,Cc1nc(N)c2cnn(C)c2n1,pKAH1,4.96,20,"C=1.3x10-4, in 0.01M acetate and phosphate buffers",O5,Uncertain,L68,,"- Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’,2-dimethyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2602,,AH -2604,COc1nc(N)c2cnn(C)c2n1,pKAH1,3.62,20,"C=9x10-5, in 0.01M formate buffers",O5,Uncertain,L68,,"- Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methoxy-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2604,,AH -2605,Cn1ncc2c(N)ncnc21,pKAH1,4.28,20,"C=7x10-5, in 0.01M acetate buffers",O5,Approximate,L68,,"- Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2605,,AH -2608,Cc1nc(N)c2cnn(-c3ccccc3)c2n1,pKAH1,4.48,20,"C=4.2x10-5, in 0.01M acetate buffers",O5,Approximate,L68,,"- Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-1’-phenyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2608,,AH -2609,Nc1ncnc2c1cnn2-c1ccccc1,pKAH1,3.85,20,"C=1.2x10-4, in 0.01M formate and acetate buffers",O5,Approximate,L68,,"- Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’-phenyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2609,,AH -2611,Cn1ncc2c(Nc3ccccc3)ncnc21,pKAH1,3.49,20,"C=9x10-5, in 0.01M formate buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-anilino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-anilino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2611,,AH -2613,Cn1ncc2c(NCc3ccccc3)ncnc21,pKAH1,3.62,20,"C=9x10-5, in 0.01M formate buffers",O9,Uncertain,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2613,,AH -2616,CCCCNc1ncnc2c1cnn2C,pKAH1,4.18,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2616,,AH -2619,Nc1nc(N)c2cnn(-c3ccccc3)c2n1,pKAH1,4.45,20,"C=3.8x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-diamino-1’-phenyl-""","pyrazolo[3,4-d]pyrimidine, 6,4-diamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2619,,AH -2621,Cc1ncc2cnn(C)c2n1,pKAH1,3.23,20,"C=1.4x10-5, in 0.01M formate buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’,2-dimethyl-""","pyrazolo[3,4-d]pyrimidine, 1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2621,,AH -2623,CN(C)c1ncnc2c1cnn2C,pKAH1,4.02,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Uncertain,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2623,,AH -2624,CNc1nc(C)nc2c1cnn2C,pKAH1,4.96,20,"C=1.2x10-4, in 0.01M acetate and phosphate buffers",O5,Uncertain,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’,2-dimethyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 1,6-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2624,,AH -2626,CCNc1ncnc2c1cnn2C,pKAH1,4.2,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2626,,AH -2629,Cn1ncc2c(NCc3ccco3)ncnc21,pKAH1,3.76,20,"C=9x10-5, in 0.01M formate buffers",O5,Uncertain,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2629,,AH -2631,CCCCCCNc1ncnc2c1cnn2C,pKAH1,4.20,20,"C=8x10-5, in 0.01M acetate buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-hexylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-hexylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2631,,AH -2634,COc1ncnc2c1cnn2C,pKAH1,2.47,20,"C=1.3x10-4, in 0.01M glycine buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methoxy-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2634,,AH -2635,Cn1ncc2cncnc21,pKAH1,2.46,20,"C=1.5x10-4, in 0.01M glycine buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2635,,AH -2639,CC(C)Nc1ncnc2c1cnn2C,pKAH1,4.18,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2639,,AH -2640,CNc1ncnc2c1cnn2C,pKAH1,4.20,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2640,,AH -2642,CCCNc1ncnc2c1cnn2C,pKAH1,4.21,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,,"- Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-propylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2642,,AH -2647,c1cnc2nccnc2n1,pKAH1,2.47,20,"Equilibrium pK, cation hydrates covalently",O5,Approximate,A72,,,"1,4,5,8-Tetra-azanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2647,,AH -2648,Cc1nc2nc(C)c(C)nc2nc1C,pKAH1,-0.02,20,In aq. HCl solutions,O6,Approximate,A72,,,"1,4,5,8-Tetra-azanaphthalene, 2,3,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2648,,AH -2649,Nc1ncnc2scnc12,pKAH1,2.74,20,C=0.01,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2649,,AH -2650,CCCCc1nc(N)c2ncsc2n1,pKAH1,3.46,20,C=0.01,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-amino-5-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2650,,AH -2651,Cc1nc(N)c2ncsc2n1,pKAH1,3.54,20,C=0.005,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2651,,AH -2652,CNc1ncnc2scnc12,pKAH1,2.81,20,C=0.01,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2652,,AH -2655,c1ccc2nc3ccccc3cc2c1,pKAH1,5.58,20,"C=2x10-4, buffer conc. 0.01M",O5,Approximate,A50,,- For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2655,,AH -2655,c1ccc2nc3ccccc3cc2c1,pKAH1,5.45,15,Extrapolation from results in aq. methanol,O5,Uncertain,P18,,- For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2655,,AH -2655,c1ccc2nc3ccccc3cc2c1,pKAH1,5.15,30,Extrapolation from results in aq. methanol,O5,Uncertain,P18,,- For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2655,,AH -2655,c1ccc2nc3ccccc3cc2c1,pKAH1,4.85,45,Extrapolation from results in aq. methanol,O5,Uncertain,P18,,- For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2655,,AH -2655,c1ccc2nc3ccccc3cc2c1,pKAH1,5.45,not_stated,Extrapolation from results in aq. methanol,O,Uncertain,W15,,- For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2655,,AH -2655,c1ccc2nc3ccccc3cc2c1,pKAH(excited),10.97,15,pK of excited species C=7x10-5,Fluorescence,Uncertain,W15,,- For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2655,,AH -2655,c1ccc2nc3ccccc3cc2c1,pKAH(excited),10.65,25,pK of excited species C=7x10-5,Fluorescence,Uncertain,W15,,- For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2655,,AH -2655,c1ccc2nc3ccccc3cc2c1,pKAH(excited),10.40,35,pK of excited species C=7x10-5,Fluorescence,Uncertain,W15,,- For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2655,,AH -2656,Nc1cccc2nc3ccccc3cc12,pKAH1,6.00,20,"C=1.7x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2656,,AH -2657,Nc1ccc2nc3ccccc3cc2c1,pKAH1,5.84,20,"C=1.7x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2657,,AH -2658,Nc1ccc2cc3ccccc3nc2c1,pKAH1,8.00,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2658,,AH -2659,Nc1cccc2cc3ccccc3nc12,pKAH1,4.36,20,"C=3x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2659,,AH -2660,Nc1c2ccccc2nc2ccccc12,pKAH1,9.95,20,"C=4x10-4, in 0.01M buffers",O5,Approximate,A38,,- For pKs of fluoro- derivatives of 9-aminoacridine in 50% ethanol see ref. W29,"acridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2660,,AH -2661,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1,pKAH1,2.3,20,"C=10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2661,,AH -2661,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1,pKAH2,8.0,20,"C=10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2661,,AH -2662,Nc1ccc2cc3ccc(Cl)cc3nc2c1,pKAH1,7.22,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2662,,AH -2663,Nc1ccc2cc3cc(Cl)ccc3nc2c1,pKAH1,6.91,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2663,,AH -2664,Nc1ccc2c(Cl)c3ccccc3nc2c1,pKAH1,6.70,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-9-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2664,,AH -2665,CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3nc2c1,pKAH1,7.5,20,"C=10-4, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 9-amino-3-ethoxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2665,,AH -2666,Nc1c2ccccc2nc2cccc(O)c12,pKAH1,5.57,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2666,,AH -2666,Nc1c2ccccc2nc2cccc(O)c12,pKAH1(half-ethanol),6.00,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2666,,AH -2666,Nc1c2ccccc2nc2cccc(O)c12,pKAH2(half-ethanol),12.3,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2666,,AH -2667,Nc1c2ccccc2nc2ccc(O)cc12,pKAH1,7.67,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2667,,AH -2667,Nc1c2ccccc2nc2ccc(O)cc12,pKAH1(half-ethanol),8.55,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2667,,AH -2667,Nc1c2ccccc2nc2ccc(O)cc12,pKAH2(half-ethanol),>12,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2667,,AH -2669,Nc1ccc2cc3ccccc3nc2c1O,pKAH1,7.01,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2669,,AH -2669,Nc1ccc2cc3ccccc3nc2c1O,pKAH1(half-ethanol),7.79,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2669,,AH -2669,Nc1ccc2cc3ccccc3nc2c1O,pKAH2(half-ethanol),>12,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2669,,AH -2670,COC(=O)c1ccc2nc3cc(N)ccc3cc2c1,pKAH1,7.1,20,"C=10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2670,,AH -2671,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,pKAH1,<2,20,"C=5x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2671,,AH -2671,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,pKAH2,7.6,20,"C=5x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2671,,AH -2672,O=C(O)c1ccc2nc3ccccc3cc2c1,pKAH2,5.26,20,"C=8x10-5, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2672,,AH -2672,O=C(O)c1ccc2nc3ccccc3cc2c1,pKAH1(half-ethanol),2.9,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2672,,AH -2672,O=C(O)c1ccc2nc3ccccc3cc2c1,pKAH2(half-ethanol),5.42,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2672,,AH -2673,O=C(O)c1cccc2cc3ccccc3nc12,pKAH2,7.76,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2673,,AH -2673,O=C(O)c1cccc2cc3ccccc3nc12,pKAH1(half-ethanol),3.1,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2673,,AH -2673,O=C(O)c1cccc2cc3ccccc3nc12,pKAH2(half-ethanol),7.98,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2673,,AH -2674,O=C(O)c1c2ccccc2nc2ccccc12,pKAH1,3,20,"C=3x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 9-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2674,,AH -2674,O=C(O)c1c2ccccc2nc2ccccc12,pKAH2,5.0,20,"C=3x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 9-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2674,,AH -2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH(dihydrochloride),8.1,18?,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2675,,AH -2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH1,10.16,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2675,,AH -2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,7.96,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2675,,AH -2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,7.99,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2675,,AH -2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH(dihydrochloride),7.29,18?,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2676,,AH -2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH1,9.68,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2676,,AH -2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,7.29,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2676,,AH -2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,7.31,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2676,,AH -2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH(dihydrochloride),6.47,18?,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2677,,AH -2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH1,10.41,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2677,,AH -2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,8.21,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2677,,AH -2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,8.23,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2677,,AH -2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH(dihydrochloride),8.26,18?,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2678,,AH -2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH1,10.35,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2678,,AH -2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,8.17,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2678,,AH -2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,8.19,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2678,,AH -2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH(dihydrochloride),8.24,18?,"C=0.01, as dihydrochloride -pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2685,,AH -2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH1,10.29,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2685,,AH -2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,8.06,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2685,,AH -2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKAH2,8.09,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2685,,AH -2687,Nc1ccc2nc3ccc(N)cc3cc2c1,pKAH1,6.14,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2687,,AH -2688,Nc1ccc2cc3ccc(N)cc3nc2c1,pKAH1,9.65,20,C=10-5,O5,Uncertain,A13,,,"acridine, 3,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2688,,AH -2689,Nc1ccc2nc3cc(N)ccc3cc2c1,pKAH1,8.11,20,C=3x10-5,O5,Uncertain,A13,,,"acridine, 3,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2689,,AH -2690,Nc1ccc2c(N)c3ccccc3nc2c1,pKAH1,11.46,20,C=0.006,E3bg,Approximate,A38,,,"acridine, 3,9-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2690,,AH -2691,CCN(CC)CCCNc1c2ccccc2nc2ccccc12,pKAH1,8.78,18?,"C=0.01, as dihydrochloride -pk1, pk2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 9-(3-diethylaminopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2691,,AH -2692,CN1c2ccccc2C(O)(c2ccccc2)c2ccccc21,pKAH1,9.58,,,,,G17,,,"acridine, 9,10-dihydro-9-hydroxy-10-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2692,,AH -2693,Oc1cccc2nc3ccccc3cc12,pKAH1,5.52,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2693,,AH -2693,Oc1cccc2nc3ccccc3cc12,pKAH2,8.31,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2693,,AH -2693,Oc1cccc2nc3ccccc3cc12,pKAH1,5.35,25,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2693,,AH -2693,Oc1cccc2nc3ccccc3cc12,pKAH1,5.17,35,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2693,,AH -2693,Oc1cccc2nc3ccccc3cc12,pKAH1,5.04,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2693,,AH -2694,Oc1ccc2nc3ccccc3cc2c1,pKAH1,5.48,20,"C=2x10-5, buffer concn. 0.01M",O5,Approximate,A50,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2694,,AH -2694,Oc1ccc2nc3ccccc3cc2c1,pKAH2,8.85,20,"C=2x10-5, buffer concn. 0.01M",O5,Approximate,A50,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2694,,AH -2694,Oc1ccc2nc3ccccc3cc2c1,pKAH1,5.42,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2694,,AH -2694,Oc1ccc2nc3ccccc3cc2c1,pKAH2,8.65,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2694,,AH -2694,Oc1ccc2nc3ccccc3cc2c1,pKAH1,5.22,25,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2694,,AH -2694,Oc1ccc2nc3ccccc3cc2c1,pKAH1,5.07,35,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2694,,AH -2694,Oc1ccc2nc3ccccc3cc2c1,pKAH1,4.87,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2694,,AH -2695,Oc1ccc2cc3ccccc3nc2c1,pKAH1,5.10,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2695,,AH -2695,Oc1ccc2cc3ccccc3nc2c1,pKAH2,9.52,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2695,,AH -2695,Oc1ccc2cc3ccccc3nc2c1,pKAH1,4.9,30,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2695,,AH -2695,Oc1ccc2cc3ccccc3nc2c1,pKAH1,4.74,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2695,,AH -2696,Oc1cccc2cc3ccccc3nc12,pKAH1,5.28,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2696,,AH -2696,Oc1cccc2cc3ccccc3nc12,pKAH2,9.75,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2696,,AH -2696,Oc1cccc2cc3ccccc3nc12,pKAH1,5.07,25,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2696,,AH -2696,Oc1cccc2cc3ccccc3nc12,pKAH1,4.90,35,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2696,,AH -2696,Oc1cccc2cc3ccccc3nc12,pKAH1,4.74,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2696,,AH -2697,Oc1c2ccccc2nc2ccccc12,pKAH1,-0.32,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"acridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2697,,AH -2698,COc1c2ccccc2nc2ccccc12,pKAH1,~7,20,Hydrolyses rapidly,E3bg,Uncertain,A50,,,"acridine, 9-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2698,,AH -2699,COC(=O)c1c2ccccc2nc2ccccc12,pKAH1,3.41,20,"C=7x10-5, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2699,,AH -2700,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1,pKAH2,4.78,20,"C=1.7x10-3, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2700,,AH -2700,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1,pKAH1(half-ethanol),2.5,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2700,,AH -2700,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1,pKAH2(half-ethanol),3.96,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2700,,AH -2701,C[n+]1c2ccccc2cc2c(N)cccc21.[OH-],pKAH1,10.0,20,A pseudo-base is formed,E3bg,Uncertain,A37,,,1-Amino-10-methylacridinium hydroxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2701,,AH -2702,C[n+]1c2ccccc2cc2cc(N)ccc21.[OH-],pKAH1,9.8,20,A pseudo-hase is formed,E3bg,Uncertain,A37,,,2-Amino-10-methylacridinium hydroxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2702,,AH -2703,C[n+]1c2ccccc2cc2ccc(N)cc21.[Br-],pKAH1,11.85,25,"C=2x10-5, fluorescence measurements",O5,Uncertain,G27,,,3-Amino-10-methylacridinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2703,,AH -2704,C[n+]1c2ccccc2c(N)c2ccccc21.[Br-],pKAH1,11.01,25,"C=2x10-5, fluorescence measurements",O5,Uncertain,G27,,,9-Amino-10-methylacridinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2704,,AH -2705,C[n+]1c2ccccc2c(N)c2ccccc21.[OH-],pKAH1,10.1,20,A pseudo-base is formed,E3bg,Uncertain,A37,,,9-Amino-10-methylacridinium hydroxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2705,,AH -2706,C[n+]1c2ccccc2cc2ccccc21.[Br-],pKAH1,9.75,25,"C=3x10-5, fluorescence measurements",O5,Uncertain,G27,,,10-Methylacridinium bromide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2706,,AH -2707,c1ccc2c(c1)ccc1ncccc12,pKAH1,5.11,20,C=10-4,O5,Approximate,A39,,- For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2707,,AH -2707,c1ccc2c(c1)ccc1ncccc12,pKAH1,4.80,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2707,,AH -2707,c1ccc2c(c1)ccc1ncccc12,pKAH1,4.70,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2707,,AH -2707,c1ccc2c(c1)ccc1ncccc12,pKAH1,4.55,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2707,,AH -2707,c1ccc2c(c1)ccc1ncccc12,pKAH1,4.50,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2707,,AH -2708,Nc1cccc2c1ccc1ncccc12,pKAH1,5.16,20,,O5,Approximate,A39,,,"benzo[f]quinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2708,,AH -2709,Nc1cccc2ccc3ncccc3c12,pKAH1,4.99,20,C=10-4,O5,Approximate,A39,,,"benzo[f]quinoline, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2709,,AH -2710,Cc1cc(N)nc2ccc3ccccc3c12,pKAH1,7.10,20,C=10-5,O5,Approximate,A39,,,"benzo[f]quinoline, 3-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2710,,AH -2711,c1ccc2cc3ncccc3cc2c1,pKAH1,5.01,20,C=10-4,O5,Approximate,A39,,- For pKs of some substituted benzo[g]quinolines in 50% ethanol see ref. A39,Benzo[g]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2711,,AH -2712,Nc1cnc2cc3ccccc3cc2c1,pKAH1,4.74,20,C=10-4,O5,Approximate,A39,,,"benzo[g]quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2712,,AH -2713,c1ccc2c(c1)ccc1cccnc12,pKAH1,4.21,20,C=10-4,O5,Approximate,A39,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2713,,AH -2713,c1ccc2c(c1)ccc1cccnc12,pKAH1,3.95,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2713,,AH -2713,c1ccc2c(c1)ccc1cccnc12,pKAH1,3.80,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2713,,AH -2713,c1ccc2c(c1)ccc1cccnc12,pKAH1,3.65,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2713,,AH -2713,c1ccc2c(c1)ccc1cccnc12,pKAH1,3.53,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2713,,AH -2714,Cc1cc(N)nc2c1ccc1ccccc12,pKAH1,6.70,20,C=5x10-5,O5,Approximate,A39,,- For pKs of some substituted benzo[h]quinolines in 50% ethanol see ref. A39,"benzo[h]quinoline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2714,,AH -2715,c1ccc2c(c1)C1CCN2CC1,pKAH1,7.76,25,C~0.007,E3dg,Approximate,W20,,,Benzoquinuclidine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2715,,AH -2717,COc1cccc2c1NC1CCCCC21,pKAH1,5.43,25,,O,Uncertain,E35,,,"carbazole, 1,2,3,4,4a,9a-hexahydro-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2717,,AH -2722,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,pKAH1,8.98,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2722,,AH -2722,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,pKAH1,8.29,20,"C between 0.002 and 0.01, as tartrate",E3bg,Uncertain,L54,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2722,,AH -2723,c1ccc2c(c1)cnc1ccccc12,pKAH1,4.61,20,C=10-4; buffer conc. 0.01M,O5,Approximate,A50,,,Phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2723,,AH -2723,c1ccc2c(c1)cnc1ccccc12,pKAH1,4.48,20,C=10-4; buffer conc. 0.01M,O5,Approximate,O7,,,Phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2723,,AH -2724,Nc1nc2ccccc2c2ccccc12,pKAH1,7.27,20,C=8x10-5,O5,Approximate,A39,,,"phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2724,,AH -2725,Nc1ccc2cnc3ccccc3c2c1,pKAH1,6.84,20,,O5,Approximate,O7,,"- For pKs of aminophenanthridines in 50% ethanol, see refs. A39 and A58","phenanthridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2725,,AH -2726,Oc1ccc2c(c1)ncc1ccccc12,pKAH1,4.78,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2726,,AH -2726,Oc1ccc2c(c1)ncc1ccccc12,pKAH2,8.83,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2726,,AH -2727,Oc1nc2ccccc2c2ccccc12,pKAH1,< -1.5,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"phenanthridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2727,,AH -2728,Oc1ccc2c(cnc3ccccc32)c1,pKAH1,4.35,20,C=5x10-4,O5,Approximate,M29,,,"phenanthridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2728,,AH -2728,Oc1ccc2c(cnc3ccccc32)c1,pKAH2,8.72,20,C=5x10-4,O5,Approximate,M29,,,"phenanthridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2728,,AH -2729,Oc1ccc2cnc3ccccc3c2c1,pKAH1,5.31,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2729,,AH -2729,Oc1ccc2cnc3ccccc3c2c1,pKAH2,8.47,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2729,,AH -2730,COc1nc2ccccc2c2ccccc12,pKAH1,2.38,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"phenanthridine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2730,,AH -2731,Cc1c2ccccc2c2ccccc2[n+]1C.[Cl-],pKAH1,10.1,25,,O5,Uncertain,M9,,,"5,6-Dimethylphenanthridinium chloride","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2731,,AH -2732,C[n+]1cc2ccccc2c2ccccc21.[Cl-],pKAH1,10.4,25,,O5,Uncertain,M9,,,5-Methylphenanthridinium chloride,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2732,,AH -2733,c1ccc2c(c1)nnc1ccccc12,pKAH1,2.20,20,C=2x10-4,O,Uncertain,G38,,,Benzo[c]cinnoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2733,,AH -2734,Nc1ccc2nnc3ccccc3c2c1,pKAH1,6.68,20,C=2x10-4,O,Uncertain,G38,,,"benzo[c]cinnoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2734,,AH -2735,C1CCc2c(nnc3c2CCCC3)C1,pKAH1,6.12,20,C=0.002,E3d,Uncertain,L29,,,"benzo[c]cinnoline, 1,2,3,4,7,8,9,10-octahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2735,,AH -2738,O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3,pKAH1,5.09,20,,O5,Approximate,B120,,"- Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2738,,AH -2738,O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3,pKAH2,11.91,20,,O5,Approximate,B120,,"- Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2738,,AH -2739,Clc1nc2ccc3c(c2[nH]1)CCCC3,pKAH1,2.54,20,,O5,Approximate,B120,,"- Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-chloro-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-chloro-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2739,,AH -2740,CN(C)c1nc2ccc3c(c2[nH]1)CCCC3,pKAH1,7.54,20,,O5,Approximate,B120,,"- Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2740,,AH -2741,c1nc2ccc3c(c2[nH]1)CCCC3,pKAH1,5.95,20,,O5,Approximate,B120,,"- Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2741,,AH -2741,c1nc2ccc3c(c2[nH]1)CCCC3,pKAH2,12.8,20,,O5,Uncertain,B120,,"- Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2741,,AH -2742,CSC1(N(C)C)Nc2ccc3c(c2N1)CCCC3,pKAH1,4.7,20,,O5,Uncertain,B120,,"- Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-2-methylthio-”","1H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2742,,AH -2743,c1ccc2cc3[nH]cnc3cc2c1,pKAH1,5.21,20,C=0.01,E3bg,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2743,,AH -2743,c1ccc2cc3[nH]cnc3cc2c1,pKAH2,12.56,20,C=5x10-5,O7,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2743,,AH -2744,Nc1nc2cc3ccccc3cc2[nH]1,pKAH1,<1,20,C=0.001,O6,Very uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2744,,AH -2744,Nc1nc2cc3ccccc3cc2[nH]1,pKAH3,12.8,20,C=0.001,O7,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2744,,AH -2744,Nc1nc2cc3ccccc3cc2[nH]1,pKAH2,6.99,20,C=0.001,O7,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2744,,AH -2745,Nc1nc2cc3c(cc2[nH]1)CCCC3,pKAH1,7.64,20,C=1.3x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2745,,AH -2746,O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,pKAH1,1.9,20,C=1.3x10-5,O6,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-carboxymethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2746,,AH -2746,O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,pKAH2,4.72,20,C=1.3x10-5,O5,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-carboxymethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2746,,AH -2747,Clc1nc2cc3c(cc2[nH]1)CCCC3,pKAH1,2.64,20,C=1.3x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2747,,AH -2748,CN(C)c1nc2cc3c(cc2[nH]1)CCCC3,pKAH1,7.61,20,C=1.3x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-dimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2748,,AH -2748,CN(C)c1nc2cc3c(cc2[nH]1)CCCC3,pKAH3,>13,20,C=1.3x10-5,O7,Very uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 2-dimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2748,,AH -2749,CCc1nc2cc3ccccc3cc2[nH]1,pKAH1,6.13,20,C=2.5x10-4,E3bg,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2749,,AH -2749,CCc1nc2cc3ccccc3cc2[nH]1,pKAH2,12.9,20,C=2x10-4,O7,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2749,,AH -2750,CCc1nc2cc3c(cc2[nH]1)CCCC3,pKAH1,6.60,20,C=2.5x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2750,,AH -2751,Oc1nc2cc3ccccc3cc2[nH]1,pKAH1,<0,20,C=1.3x10-5,O6,Very uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2751,,AH -2751,Oc1nc2cc3ccccc3cc2[nH]1,pKAH2,11.66,20,C=1.3x10-5,O5,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2751,,AH -2752,Cc1nc2cc3ccccc3cc2[nH]1,pKAH1,6.1,20,C=2.5x10-4,E3bg,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2752,,AH -2752,Cc1nc2cc3ccccc3cc2[nH]1,pKAH2,12.9,20,C=5x10-5,O7,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2752,,AH -2753,c1nc2cc3c(cc2[nH]1)CCCC3,pKAH1,5.96,20,C=0.001,E3bg,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2753,,AH -2753,c1nc2cc3c(cc2[nH]1)CCCC3,pKAH2,13.33,20,C=2.5x10-5,O7,Uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2753,,AH -2754,CSc1nc2cc3c(cc2[nH]1)CCCC3,pKAH1,5.0,20,C=6x10-6,O5,Uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2754,,AH -2754,CSc1nc2cc3c(cc2[nH]1)CCCC3,pKAH2,13,20,C=6x10-6,O7,Uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2754,,AH -2756,C1=Nc2cccc3cccc(c23)N1,pKAH1,6.35,20,C=10-4,O5,Approximate,E30,,,Perimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2756,,AH -2757,c1ccc2c(c1)cnc1cccnc12,pKAH1,4.10,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2757,,AH -2757,c1ccc2c(c1)cnc1cccnc12,pKAH2,0.75,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2757,,AH -2757,c1ccc2c(c1)cnc1cccnc12,pKAH1,4.05,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2757,,AH -2757,c1ccc2c(c1)cnc1cccnc12,pKAH1,4.00,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2757,,AH -2757,c1ccc2c(c1)cnc1cccnc12,pKAH1,3.95,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2757,,AH -2758,c1cnc2c(c1)ccc1ncccc12,pKAH1,~4,20+0.5,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K6i,,,"1,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2758,,AH -2758,c1cnc2c(c1)ccc1ncccc12,pKAH2,~1,20+0.5,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K6i,,,"1,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2758,,AH -2759,Cc1cc(O)c2c(O)cc3c(C)nccc3c2n1,pKAH1,7.75,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 4,5-dihydroxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2759,,AH -2759,Cc1cc(O)c2c(O)cc3c(C)nccc3c2n1,pKAH2,-3.8,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 4,5-dihydroxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2759,,AH -2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,pKAH1,7.75,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2760,,AH -2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,pKAH2,-3.8,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2760,,AH -2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,pKAH1,6.90,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2760,,AH -2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,pKAH1,6.80,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2760,,AH -2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,pKAH1,6.75,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2760,,AH -2761,Cc1ccc2ccc3c(C)nccc3c2n1,pKAH1,5.12,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2761,,AH -2761,Cc1ccc2ccc3c(C)nccc3c2n1,pKAH2,2.36,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2761,,AH -2761,Cc1ccc2ccc3c(C)nccc3c2n1,pKAH1,5.00,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2761,,AH -2761,Cc1ccc2ccc3c(C)nccc3c2n1,pKAH2,2.15,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2761,,AH -2761,Cc1ccc2ccc3c(C)nccc3c2n1,pKAH1,4.90,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2761,,AH -2761,Cc1ccc2ccc3c(C)nccc3c2n1,pKAH2,2.00,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2761,,AH -2761,Cc1ccc2ccc3c(C)nccc3c2n1,pKAH1,4.75,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2761,,AH -2761,Cc1ccc2ccc3c(C)nccc3c2n1,pKAH2,1.85,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2761,,AH -2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,pKAH1,7.06,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2762,,AH -2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,pKAH1,6.90,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2762,,AH -2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,pKAH1,6.85,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2762,,AH -2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,pKAH1,6.70,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2762,,AH -2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,pKAH1,5.15,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2763,,AH -2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,pKAH2,3.20,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2763,,AH -2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,pKAH1,5.05,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2763,,AH -2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,pKAH2,3.00,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2763,,AH -2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,pKAH1,4.95,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2763,,AH -2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,pKAH2,2.85,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2763,,AH -2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,pKAH1,4.85,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2763,,AH -2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,pKAH2,2.75,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2763,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,5.07,20,"I=0.1, concentration constant",E3dg,Approximate,H39,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.84,25,C=0.005,E3dg,Approximate,S11,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.92,25,"C=0.001, I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y1,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.65,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH2,-1.4,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.55,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.50,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.40,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,5.079,0,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.857,25,"C=10-4, extrapolated from results in aq. methanol",E1cg,,N14,Thermodynamic quantities are derived from the results,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.641,50,"C=10-4, extrapolated from results in aq. methanol",E1cg,,N14,Thermodynamic quantities are derived from the results,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.94,not_stated,C=0.0025,E3d,Uncertain,B92,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH2,-0.7,25,In aq. HClO4 solutions,O6,Uncertain,M12,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.77,25,I=0.001 to 1.0,"E3bg, R4",Approximate,L12,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2764,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.96,25,I=0.001 to 1.0,C1,Uncertain,L12,,- Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2764,,AH -2765,Brc1ccnc2c1ccc1cccnc12,pKAH1,4.01,25,"C=0.005, extrapolated from results in 12.40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2765,,AH -2766,Clc1cnc2c(ccc3cccnc32)c1,pKAH1,3.97,25,"C=0.005, extrapolated from results in 12.40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2766,,AH -2767,Clc1ccnc2c1ccc1cccnc12,pKAH1,4.30,20,I=0.1,O5,Approximate,H39,,,"1,10-Phenanthroline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2767,,AH -2768,Clc1cc2cccnc2c2ncccc12,pKAH1,4.24,not_stated,"C=0.0025, extrapolated from results in dioxan, water mix- tures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2768,,AH -2769,Cc1cc(Cl)c2ccc3cccnc3c2n1,pKAH1,4.53,20,C=5x10-5,O5,Approximate,H38,,,"1,10-Phenanthroline, 4-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2769,,AH -2770,N#Cc1ccnc2c1ccc1cccnc12,pKAH1,3.56,20,C=1.5x10-5,O5,Approximate,H38,,,"1,10-Phenanthroline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2770,,AH -2774,Brc1cnc2c(ccc3cc(Br)cnc32)c1,pKAH1,3.88,25,"C=0.005, extrapolated from results in 52-68% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,8-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2774,,AH -2775,Clc1ccnc2c1ccc1c(Cl)ccnc12,pKAH1,3.01,25,"C=0.005, extrapolated from results in 40-56% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2775,,AH -2776,Clc1c(Cl)c2cccnc2c2ncccc12,pKAH1,3.45,25,"C=0.005, extrapolated from results in 28-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 5,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2776,,AH -2778,CCc1ccnc2c1ccc1c(CC)ccnc12,pKAH1,5.58,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2778,,AH -2779,COc1ccnc2c1ccc1c(OC)ccnc12,pKAH1,6.43,25,"C=0.005, extrapolated from results in 40-60% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2779,,AH -2780,COc1c(OC)c2cccnc2c2ncccc12,pKAH1,4.40,25,C=0.005,E3dg,Approximate,S11,,,"1,10-Phenanthroline, 5,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2780,,AH -2781,Cc1cc(C)c2ccc3cccnc3c2n1,pKAH1,5.94,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2781,,AH -2782,Cc1ccc2ccc3ccc(C)nc3c2n1,pKAH1,6.15,25,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y3,,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2782,,AH -2782,Cc1ccc2ccc3ccc(C)nc3c2n1,pKAH1,6.15,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2782,,AH -2783,Cc1cnc2c(ccc3cccnc32)c1C,pKAH1,5.60,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2783,,AH -2784,Cc1cnc2c(ccc3c(C)ccnc32)c1,pKAH1,5.55,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2784,,AH -2785,Cc1cnc2c(ccc3cc(C)cnc32)c1,pKAH1,5.21,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2785,,AH -2787,Cc1ccnc2c1ccc1c(C)ccnc12,pKAH1,5.94,25,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y3,,,"1,10-Phenanthroline, 4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2787,,AH -2788,c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1,pKAH1,5.32,25,"C=0.005, extrapolated from results in 38-60% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2788,,AH -2789,c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1,pKAH1,4.67,25,"C=0.005, extrapolated from results in 40-72% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2789,,AH -2790,c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1,pKAH1,4.82,25,"C=0.005, extrapolated from results in 40-60% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2790,,AH -2791,CCc1cnc2c(ccc3cccnc32)c1,pKAH1,4.96,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2791,,AH -2792,CCc1ccnc2c1ccc1cccnc12,pKAH1,5.42,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2792,,AH -2793,Oc1ccnc2c1ccc1cccnc12,pKAH1,2.17,20,C=0.005,E3dg,Uncertain,H39,,,"1,10-Phenanthroline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2793,,AH -2794,Cc1ccc2ccc3cccnc3c2n1,pKAH1,5.42,25,"I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,I10,,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2794,,AH -2795,Cc1cnc2c(ccc3cccnc32)c1,pKAH1,4.98,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2795,,AH -2796,Cc1cc2cccnc2c2ncccc12,pKAH1,5.26,25,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y3,,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2796,,AH -2796,Cc1cc2cccnc2c2ncccc12,pKAH1,5.21,not_stated,"C=0.0025, extrapolation from results in dioxan, water mixtures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2796,,AH -2797,O=[N+]([O-])c1cc2cccnc2c2ncccc12,pKAH1,3.55,not_stated,"C=0.0025, extrapolated from results in dioxan, water mixtures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2797,,AH -2798,c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1,pKAH1,4.88,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2798,,AH -2799,c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1,pKAH1,4.80,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2799,,AH -2800,c1ccc(-c2ccnc3c2ccc2cccnc23)cc1,pKAH1,4.88,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2800,,AH -2801,c1ccc(-c2cc3cccnc3c3ncccc23)cc1,pKAH1,4.70,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2801,,AH -2801,c1ccc(-c2cc3cccnc3c3ncccc23)cc1,pKAH1,4.78,not_stated,"C=0.0025, extrapolated from results in dioxan, water mixtures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2801,,AH -2802,CCCc1ccnc2c1ccc1cccnc12,pKAH1,5.43,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2802,,AH -2803,Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1,pKAH1,6.48,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2,4,7,9-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2803,,AH -2804,Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C,pKAH1,6.43,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2804,,AH -2805,Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12,pKAH1,6.05,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,6,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2805,,AH -2806,Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C,pKAH1,6.29,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,7,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2806,,AH -2807,Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12,pKAH1,5.52,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,6,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2807,,AH -2808,Cc1cnc2c(cc(C)c3cccnc32)c1C,pKAH1,5.91,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2808,,AH -2809,Cc1cnc2c(ccc3c(C)ccnc32)c1C,pKAH1,5.97,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2809,,AH -2810,Cc1cnc2c(c1)c(C)c(C)c1cccnc12,pKAH1,5.32,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2810,,AH -2811,Cc1cnc2c(c1)c(C)cc1c(C)ccnc12,pKAH1,5.88,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2811,,AH -2812,Cc1cnc2c(c1)cc(C)c1cc(C)cnc12,pKAH1,5.25,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2812,,AH -2813,c1cnc2ccc3ncccc3c2c1,pKAH1,~4,20+0.5,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K61,,,"4,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2813,,AH -2813,c1cnc2ccc3ncccc3c2c1,pKAH2,~2.4,20+0.5,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K61,,,"4,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2813,,AH -2814,Nc1ccnc2ccc3ncccc3c12,pKAH1,7.3,20,C=0.01,E3bg,Uncertain,A39,,,"4,7-Phenanthroline, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2814,,AH -2815,c1ccc2nc3ccccc3nc2c1,pKAH1,1.19,20,C=3x10-4,O5,Uncertain,A39,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2815,,AH -2815,c1ccc2nc3ccccc3nc2c1,pKAH1,1.21,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2815,,AH -2815,c1ccc2nc3ccccc3nc2c1,pKAH1,1.21,20,"C=10-4, extrapolated from results in aq. methanol","O5, O6",Uncertain,P17,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2815,,AH -2815,c1ccc2nc3ccccc3nc2c1,pKAH2,-4.30,20,"C=10-4, extrapolated from results in aq. methanol","O5, O6",Uncertain,P17,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2815,,AH -2816,Nc1ccc2nc3ccccc3nc2c1,pKAH1,4.71,20,C=8x10-4,O5,Approximate,A39,,"- For pKs of 1-amino, 1,3-diamino- and 2,3-diamino- phenazine in 50% ethanol see ref. A39","phenazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2816,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH1,7.38,20,"C=10-5, in 0.015M phosphate buffer, “mixed” constant",O5,Approximate,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH2,5.89,20,"C=10-5, in 0.015M phosphate buffer, “mixed” constant",O5,Approximate,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH3,0.20,20,"C=10-5, in aq. HCl solutions, “mixed” constant",O6,Approximate,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH4,-3.38,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH5,-9.5,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH1,7.4,,No details,,Uncertain,K54,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH1,7.5,,No details,Polarography,,T1,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH1,7.36,,No details,,,M36,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH(?),-0.7,,No details,,,M36,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH(?),5.3,,No details,,,K44,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,pKAH(?),2.8,,No details,,,K44,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2817,,AH -2818,Nc1ccc2nc3cc(N)ccc3nc2c1,pKAH1,4.59,20,C=1.3x10-4,O5,Approximate,A39,,,"phenazine, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2818,,AH -2819,Cn1c2cccc(=O)c-2nc2ccccc21,pKAH1,4.85,30,From pH dependence of redox potential,,Uncertain,M43,,,"phenazine, 1,5-dihydro-5-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2819,,AH -2820,Cn1c2cc(=O)ccc-2nc2ccccc21,pKAH1,3.0,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",Redo potl. versus pH,Uncertain,P47,,,"phenazine, 2,10-dihydro-10-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2820,,AH -2820,Cn1c2cc(=O)ccc-2nc2ccccc21,pKAH1,3.05,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",O,Uncertain,P47,,,"phenazine, 2,10-dihydro-10-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2820,,AH -2822,Oc1ccc2nc3ccccc3nc2c1,pKAH1,2.47,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2822,,AH -2822,Oc1ccc2nc3ccccc3nc2c1,pKAH2,7.24,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2822,,AH -2822,Oc1ccc2nc3ccccc3nc2c1,pKAH1,2.39,25,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2822,,AH -2822,Oc1ccc2nc3ccccc3nc2c1,pKAH1,2.31,35,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2822,,AH -2822,Oc1ccc2nc3ccccc3nc2c1,pKAH1,2.23,45,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2822,,AH -2822,Oc1ccc2nc3ccccc3nc2c1,pKAH1,2.6,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",Redo potl. versus pH,Uncertain,P47,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2822,,AH -2822,Oc1ccc2nc3ccccc3nc2c1,pKAH2,7.5,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",Redo potl. versus pH,Uncertain,P47,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2822,,AH -2824,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,pKAH1,9.30,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2824,,AH -2825,CCN(CC)CCN1c2ccccc2Sc2ccccc21,pKAH1,9.06,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-diethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2825,,AH -2826,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,pKAH1, 9.57,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-diethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2826,,AH -2827,CCC(CN1c2ccccc2Sc2ccccc21)N(C)C,pKAH1,9.02,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2827,,AH -2828,CN(C)CCN1c2ccccc2Sc2ccccc21,pKAH1,8.66,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2828,,AH -2829,CC(CN(C)C)N1c2ccccc2Sc2ccccc21,pKAH1,8.91,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylamino-1-methylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2829,,AH -2830,CC(C(C)N1c2ccccc2Sc2ccccc21)N(C)C,pKAH1,9.61,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylamino-1-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2830,,AH -2831,CN(C)C(C)(C)CN1c2ccccc2Sc2ccccc21,pKAH1,9.11,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylamino-2-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2831,,AH -2832,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,pKAH1,9.01,20,"C=0.0025, as hydrochloride, mean of four samples between",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2832,,AH -2832,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,pKAH1,8.65,20,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2832,,AH -2833,CN(C)CCCN1c2ccccc2Sc2ccccc21,pKAH1,9.52,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2833,,AH -2834,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,pKAH1,8.96,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-pyrrolidinylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2834,,AH -2835,CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C.COS(=O)(=O)[O-],pKAH1,11.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,Trimethyl-[1-methyl-2-(10-phenothiazinyl)ethyl]ammonium methyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2835,,AH -2836,C1N2CN3CN1CN(C2)C3,pKAH1,5.18,45,From pH-dependence of hydrolysis rates,Kin,Uncertain,T2,,,Hexamethylenetetramine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2836,,AH -2836,C1N2CN3CN1CN(C2)C3,pKAH1,6.30,25,From pH-dependence of hydrolysis rates,C2,Uncertain,P61,,,Hexamethylenetetramine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2836,,AH -2847,c1ccc2nc3ccc4ccccc4c3cc2c1,pKAH1,4.70,20,Extrapolation from aqueous ethanol solutions,E3bg,Uncertain,A39,,,Benz[a]acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2847,,AH -2848,Nc1ccc2cc3c(ccc4ccccc43)nc2c1,pKAH1,7.38,20,C=3x10-5,O5,Approximate,A39,,,"benz[a]acridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2848,,AH -2849,CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1,pKAH1,7.28,20,C=2x10-5,O2,Approximate,A39,,,"benz[a]acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2849,,AH -2850,Nc1ccc2cc3ccc4ccccc4c3nc2c1,pKAH1,6.68,20,C=2.5x10-5,O5,Approximate,A39,,"- For pKs of benzacridines and substituted benzacridines in 50% ethanol see ref. A39 -For pKs of alkyl-substituted 5,6- and 7,8- benzacridines in 70% ethanol see ref. P2","benz[c]acridine, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2850,,AH -2857,CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1,pKAH1,8.35,15,C=0.004 to 0.01,O2,Uncertain,K47,,,Aconitine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2857,,AH -2859,C=C1CCN2CC[C@@H](O)C12,pKAH1,9.40,24,C=0.02,E3dg,Approximate,A5,,,Anhydroplatynecine,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin2859,,AH -2860,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,pKAH1,7.20,15,C=0.0005 to 0.002,O2,Uncertain,K47,,,Apomorphine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2860,,AH -2860,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,pKAH2,8.92,15,C=0.0005 to 0.002,O2,Uncertain,K47,,,Apomorphine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2860,,AH -2862,CN1CCC=C(C(=O)O)C1,pKAH1,9.07,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,Arecaidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2862,,AH -2863,COC(=O)C1=CCCN(C)C1,pKAH1,7.64,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,Arecaidine methyl ester,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2863,,AH -2864,COC(=O)C1=CCCN(C)C1,pKAH1,7.41,17.5,As hydrobromide,E3bh,Uncertain,M60,,,Arecoline,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2864,,AH -2865,CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32,pKAH1,7.63,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Aspidospermine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2865,,AH -2865,CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32,pKAH1,7.51,25,C=10-4 to 10-5,Precipitation titration,Uncertain,E35,,,Aspidospermine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2865,,AH -2870,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,pKAH1,11.73,18,"κ=1.1, C~0.001",C2,Uncertain,K47,,,Berberine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2870,,AH -2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,pKAH1,8.16,15,C=0.005 to 0.05,O2,Uncertain,K47,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2871,,AH -2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,pKAH2,2.50,15,C=0.005 to 0.05,O2,Uncertain,K47,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2871,,AH -2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,pKAH1,8.28,25,"C=0.001, as hydrochloride",E3bg,Approximate,G4,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2871,,AH -2873,Cn1c(=O)c2c(ncn2C)n(C)c1=O,pKAH1,1.22,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Caffeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2873,,AH -2873,Cn1c(=O)c2c(ncn2C)n(C)c1=O,pKAH1,<1,25,Rate of inversion of sucrose,O5,Uncertain,T16,,,Caffeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2873,,AH -2874,C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@@]2(O)[C@@H]5CN6C[C@@H](C)CC[C@H]6[C@@](C)(O)[C@@]5(O)[C@@H](O)C[C@@]42O)O[C@]13O,pKAH1,9.05,15,C=0.004 to 0.01,O2,Uncertain,K47,,,Cevadine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2874,,AH -2875,CN1Cc2c(ccc3c2OCO3)[C@H]2[C@@H](O)Cc3cc4c(cc3[C@H]21)OCO4,pKB,10.42,not_stated,Chromatography on buffered paper,,Uncertain,D20,,,Chelidonine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2875,,B -2876,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,pKAH1,8.40,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Cinchonidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2876,,AH -2876,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,pKAH2,4.17,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Cinchonidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2876,,AH -2877,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,pKAH1,8.35,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2877,,AH -2877,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,pKAH2,4.28,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2877,,AH -2877,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,pKAH(?),5.21,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2877,,AH -2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,pKAH1,8.15,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2879,,AH -2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,pKAH1,8.25,20,"C=0.01 to 0.03, as hydrochloride",E3,,P16,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2879,,AH -2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,pKAH1,8.04,not_stated,As hydrochloride,E3bg,Uncertain,R3,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2879,,AH -2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,pKAH1,8.17,,As hydrochloride,"E, quinh.",,B7,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2879,,AH -2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,pKAH1,8.21,25,κ<1.5,C1,Approximate,O1,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2879,,AH -2880,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,pKAH1,1.85,15,C=0.03 to 0.05,O2,Uncertain,K47,,,Colchicine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2880,,AH -2883,CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32,pKAH1,8.45,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Deacetylaspidospermine,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin2883,,AH -2883,CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32,pKAH1,8.48,25,C=10-4 to 10-5,Precipitation titration,Uncertain,E35,,,Deacetylaspidospermine,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin2883,,AH -2883,CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32,pKAH2,2.70,25,C=10-1 to 10-2,E3bg,Approximate,E35,,,Deacetylaspidospermine,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin2883,,AH -2886,Cc1ccn2c1[C@H](O)CC2,pKAH1,9.51,25,C=0.02,E3dg,Approximate,A5,,,Desoxyretronecine,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin2886,,AH -2890,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,pKAH1,8.75,25,κ<1.5,C1,Approximate,O1,,,Dihydrocodeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2890,,AH -2893,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,pKAH1,9.35,25,κ<1.5,C1,Approximate,O1,,,Dihydromorphine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2893,,AH -2902,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,pKAH1,6.79,,No details,,Uncertain,S82,,,Ergobasin,"['chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2902,,AH -2903,C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,pKAH1,7.43,,No details,,Uncertain,S82,,,Ergobasinin,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2903,,AH -2905,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,pKAH1,6.73,24,C=0.002,E3dg,Uncertain,C54,,,Ergonovine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2905,,AH -2905,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,pKAH1,6.80,22,C=0.002,"E, g",,R14,,,Ergonovine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2905,,AH -2906,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,pKAH1,8.08,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Ethylmorphine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2906,,AH -2911,COc1ccc2c(c1)[nH]c1c(C)nccc12,pKAH1,7.61,20,,,,I17,,,Harmine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2911,,AH -2912,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,pKAH1,7.86,21+1,In phosphate buffers,O5,Uncertain,P20,,,Harmol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2912,,AH -2912,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,pKAH2,9.51,21+1,In glycine buffers,O5,Uncertain,P20,,,Harmol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2912,,AH -2913,C[C@H]1CCN2CCC[C@@H]12,pKAH1,11.40,27,C=0.02,E3dg,Approximate,A5,,,Heliotridane,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin2913,,AH -2915,CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314,pKAH1,7.6,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Heroin,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2915,,AH -2916,CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,pKAH1,9.7,23,"C=0.005, as hydrobromide",O2,Uncertain,S16,,,Homatropine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2916,,AH -2917,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,pKAH1,6.63,15,C=0.002 to 0.009,O2,Uncertain,K47,,,Hydrastine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2917,,AH -2918,CN1CCc2cc3c(cc2C1O)OCO3,pKAH1,11.58,15,C=0.01 to 0.04,O2,Uncertain,K47,,,Hydrastinine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2918,,AH -2919,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,pKAH1,8.87,15,C=0.0025 to 0.005,O2,Uncertain,K47,,,Hydroquinine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2919,,AH -2920,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2O)N(C)CC[C@@]341,pKAH1,7.12,not_stated,As hydrochloride,E3bg,Uncertain,R3,,,10-Hydroxycodeine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2920,,AH -2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,pKAH1,3.33,24,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2922,,AH -2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,pKAH2,8.46,24,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2922,,AH -2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,pKAH1,3.50,38,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2922,,AH -2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,pKAH2,8.40,38,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2922,,AH -2923,CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C,pKAH1,7.18,15,As hydrochloride,E3bh,Uncertain,M60,,,Isopilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2923,,AH -2924,OC[C@H]1CCN2CCC[C@@H]12,pKAH1,10.83,25.5,C=0.02,E3dg,Approximate,A5,,,Isoretronecanol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2924,,AH -2926,CNCC/C=C/c1cccnc1,pKB,4.05,,No details of temp. or concn,"E, h",Uncertain,C53,,,Metanicotine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2926,,B -2928,CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,pKAH1,8.87,24,C=0.002,E3dg,Uncertain,C54,,,6-Methyl ergoline,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2928,,AH -2930,c1cncc(C2=NCCC2)c1,pKAH1,5.26,24+2,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Myosmine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2930,,AH -2931,COc1ccc(C(=O)Cc2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC,pKAH1,3.5,15,C=0.002,O2,Uncertain,K47,,,Narceine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2931,,AH -2931,COc1ccc(C(=O)Cc2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC,pKAH2,5.8,15,C=0.002,O2,Uncertain,K47,,,Narceine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2931,,AH -2931,COc1ccc(C(=O)Cc2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC,pKAH1,4,,C=0.002,,,Z1,,,Narceine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2931,,AH -2931,COc1ccc(C(=O)Cc2c(CCN(C)C)cc3c(c2OC)OCO3)c(C(=O)O)c1OC,pKB,5.8,,C=0.002,,,Z1,,,Narceine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2931,,B -2932,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,pKAH1,6.37,15,C=0.0006 to 0.002,O2,Uncertain,K47,,,Narcotine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2932,,AH -2932,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,pKAH1,4.38,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Narcotine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2932,,AH -2932,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,pKAH1,5.86,24,Rate of inversion of sucrose,E3bh,Uncertain,M60,,,Narcotine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2932,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH1,8.02,25,"C=0.026, as dihydrochloride",E3bh,Approximate,V15,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH2,3.12,25,"C=0.026, as dihydrochloride",E3bh,Approximate,V15,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH1,7.97,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH2,3.04,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH1,8.13,0,C=0.05 to 0.1,E3bg,Approximate,F28,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH2,3.55,0,C=0.5 to 1,E3bg,Uncertain,F28,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH1,7.94,25,C=0.05 to 0.1,E3bg,Approximate,F28,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH2,3.41,25,C=0.5 to 1,E3bg,Uncertain,F28,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH1,7.65,40,C=0.05 to 0.1,E3bg,Approximate,F28,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH2,3.22,40,C=0.5 to 1,E3bg,Uncertain,F28,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH1,8.04,15,C=0.025 to 0.05,O2,Uncertain,K47,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH2,3.24,15,C=0.025 to 0.05,O2,Uncertain,K47,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKB,6.05,,No details,"E, h",Uncertain,C53,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,B -2933,CN1CCC[C@H]1c1cccnc1,pKAH1,8.0,not_stated,C=0.008,E3bg,Uncertain,N29,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH1,7.66,26,"C=1.33, ""mixed"" constants",E3bh,Uncertain,L60,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH2,2.87,26,"C=1.33, ""mixed"" constants",E3bh,Uncertain,L60,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH1,7.84,,"C=1.33, ""mixed"" constants",,,S16,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2933,CN1CCC[C@H]1c1cccnc1,pKAH2,3.04,,"C=1.33, ""mixed"" constants",,,S16,,"- Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2933,,AH -2935,CN1CCCC1c1ccc[n+]([O-])c1,pKAH1,5.00,24+2,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Nicotine oxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2935,,AH -2936,Cn1cccc1-c1cccnc1,pKAH1,4.76,24+2,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Nicotyrine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2936,,AH -2940,c1cncc(-c2ccc[nH]2)c1,pKAH1,4.35,24+2,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Nornicotyrine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2940,,AH -2942,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,pKAH1,6.40,25+1,C=1.5x10-5,O5,Approximate,B64,,,Papaverine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2942,,AH -2942,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,pKAH1,6.13,15,C=0.0006 to 0.003,O2,Uncertain,K47,,,Papaverine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2942,,AH -2942,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,pKB,8,,C=0.0006 to 0.003,,,Z1,,,Papaverine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2942,,B -2943,CC(=O)CC1CCCCN1,pKAH1,9.45,15,C=0.007 to 0.01,O2,Uncertain,K47,,,Pelletierine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2943,,AH -2945,O=c1[nH]ccc2c1cnc1ccccc12,pKAH1,4.01,18+1,In acetate buffers,O5,Uncertain,P20,,,Perlolidine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2945,,AH -2945,O=c1[nH]ccc2c1cnc1ccccc12,pKAH2,11.39,18+1,In glycine buffers,O5,Uncertain,P20,,,Perlolidine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2945,,AH -2946,COc1ccc(-[n+]2cc3c(=O)[nH]ccc3c3ccccc32)cc1OC,pKAH1,8.54,18+3,,,,M39,,,Perloline,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2946,,AH -2947,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,pKAH1,8.08,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Physostigmine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2947,,AH -2947,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,pKAH2,1.96,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Physostigmine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2947,,AH -2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,pKAH1,6.87,30,I=0.07,E3bg,Approximate,C51,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2949,,AH -2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,pKAH1,7.05,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2949,,AH -2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,pKAH2,1.63,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2949,,AH -2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,pKAH1,7.40,18,As hydrochloride,E3dg,Uncertain,M60,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2949,,AH -2950,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,pKAH1,1.42,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Piperine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2950,,AH -2950,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,pKAH1,1.98,15,Rate of inversion of sucrose,O2,Uncertain,K47,,,Piperine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2950,,AH -2955,COC(=O)C12CCC(CC(O)C1)N2C,pKAH1,8.15,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,Pseudoecgonine methyl ester,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin2955,,AH -2956,CN1[C@H]2CC[C@@H]1C[C@@H](O)C2,pKAH1,9.86,25,I=0.0006,E3d,Approximate,G7,,,Pseudotropine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2956,,AH -2956,CN1[C@H]2CC[C@@H]1C[C@@H](O)C2,pKAH1,10.26,25,C=0.05,E3d,Approximate,S56,,,Pseudotropine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2956,,AH -2956,CN1[C@H]2CC[C@@H]1C[C@@H](O)C2,pKAH1,10.40,15,C=0.03 to 0.04,O2,Uncertain,K47,,,Pseudotropine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2956,,AH -2957,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,pKAH1,8.77,15,C=0.006 to 0.01,O2,Uncertain,K47,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2957,,AH -2957,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,pKAH2,4.2,15,C=0.006 to 0.01,O2,Uncertain,K47,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2957,,AH -2957,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,pKAH2,4.12,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2957,,AH -2959,C[C@H]1CCN2CC[C@@H](O)[C@@H]12,pKAH1,10.88,24.5,C=0.02,E3dg,Approximate,A5,,,Retronecanol,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin2959,,AH -2960,OCC1=CCN2CC[C@@H](O)[C@@H]12,pKAH1,8.88,26,C=0.02,E3dg,Approximate,A5,,,Retronecine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2960,,AH -2965,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,pKAH1,11.96,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Sparteine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2965,,AH -2965,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,pKAH2,4.80,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Sparteine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2965,,AH -2966,CCC(C)(CN(C)C)OC(=O)c1ccccc1,pKAH1,7.9,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Stovaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2966,,AH -2967,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,pKAH1,8.26,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Strychnine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2967,,AH -2967,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,pKAH1,8.20,15,C=0.002 to 0.02,O2,Uncertain,K47,,,Strychnine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2967,,AH -2967,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,pKAH2,2.50,15,C=0.002 to 0.02,O2,Uncertain,K47,,,Strychnine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2967,,AH -2970,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,pKAH1,10.55,not_stated,As nitrate,E3b,Uncertain,S21,,,Tetrahydroserpentine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2970,,AH -2971,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,pKAH1,8.15,15,C=0.003 to 0.005,O2,Uncertain,K47,,,Thebaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2971,,AH -2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,pKAH1,1.08,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2972,,AH -2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,pKAH1,<1,25,Rate of inversion of sucrose,O5,Uncertain,T16,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2972,,AH -2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,pKAH2,10.0,25,Rate of inversion of sucrose,O5,Uncertain,T16,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2972,,AH -2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,pKAH2,9.9,18+0.5,Rate of inversion of sucrose,E3bh,Uncertain,O3,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2972,,AH -2973,Cn1c(=O)c2[nH]cnc2n(C)c1=O,pKAH1,<1,25,,O5,Uncertain,T16,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2973,,AH -2973,Cn1c(=O)c2[nH]cnc2n(C)c1=O,pKAH2,8.6,25,,O5,Uncertain,T16,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2973,,AH -2973,Cn1c(=O)c2[nH]cnc2n(C)c1=O,pKAH2,8.6,18+0.5,,E3bh,Uncertain,O3,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2973,,AH -2976,CN1[C@H]2CC[C@@H]1C[C@H](O)C2,pKAH1,10.33,25,I=0.0007,E3d,Approximate,G7,,,Tropine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2976,,AH -2976,CN1[C@H]2CC[C@@H]1C[C@H](O)C2,pKAH1,11.02,25,C=0.05,E3d,Uncertain,S56,,,Tropine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin2976,,AH -2977,Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,pKAH1,7.49,,No details,,Uncertain,U2,,,Veratramine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2977,,AH -2978,COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,pKAH1,7.45,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Yohimbine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2978,,AH -2978,COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21,pKAH2,3,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Yohimbine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2978,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.345,25,(c),E1a,Reliable,B25,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.870,25,(c),E1a,Reliable,B25,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.350,20,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,10.006,20,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.340,25,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.870,25,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.332,30,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.740,30,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.327,35,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.615,35,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.324,40,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.494,40,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.322,45,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.378,45,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.426,1,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,10.586,1,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.383,12.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,10.225,12.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.348,25,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.866,25,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.330,37.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.548,37.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.332,50,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.256,50,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.40,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.75,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.27,0,C=0.018,E3dh,Approximate,B90,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,10.51,0,C=0.018,E3dh,Approximate,B90,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.29,20,C=0.018,E3dh,Approximate,B90,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.87,20,C=0.018,E3dh,Approximate,B90,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.19,20,C=0.01,E3bg,Uncertain,A12,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,10.00,20,C=0.01,E3bg,Approximate,A12,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH2,9.86,25.15,Corrected from I=0.15(KNO3),E3bg,Approximate,T3,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1,2.24,25,"I=0.11 (mainly NaClO4), concentration constant, -logf+/- taken=0.10, C=0.05",O4,Approximate,H67,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2979,C[C@H](N)C(=O)O,pKAH1(D2O),2.73,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin2979,,AH -2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.30,25,"LL=DD configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2980,,AH -2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.14,25,"LL=DD configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2980,,AH -2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.12,25 (assumed),"LD configuration -The same values are reported at 25 deg. C and I=0.15(KNO3): see ref. L42",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2980,,AH -2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.30,25 (assumed),"LD configuration -The same values are reported at 25 deg. C and I=0.15(KNO3): see ref. L42",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2980,,AH -2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.17,,No details,,,S47,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2980,,AH -2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.42,,No details,,,S47,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2980,,AH -2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.221,20,"C=0.06, I=0.1(NaCl), “mixed” constants",E3bh,Approximate,T9,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2980,,AH -2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.337,20,"C=0.06, I=0.1(NaCl), “mixed” constants",E3bh,Approximate,T9,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2980,,AH -2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.55,25,C=0.02,E3bg,Approximate,P19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2980,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.39,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.03,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.37,25 (assumed),LLD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.05,25 (assumed),LLD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.31,25 (assumed),LDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.13,25 (assumed),LDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.37,25 (assumed),DLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.06,25 (assumed),DLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.39,25 (assumed),DDD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.06,25 (assumed),DDD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2981,,AH -2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.42,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2982,,AH -2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,7.94,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2982,,AH -2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.24,25 (assumed),LLDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2982,,AH -2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,7.93,25 (assumed),LLDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2982,,AH -2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.22,25 (assumed),LDLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2982,,AH -2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,7.99,25 (assumed),LDLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2982,,AH -2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.42,25 (assumed),DLLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2982,,AH -2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,7.99,25 (assumed),DLLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2982,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.15,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH2,7.65,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH3,10.30,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.29,25 (assumed),LLD configuration,E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH2,7.84,25 (assumed),LLD configuration,E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH3,10.49,25 (assumed),LLD configuration,E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.23,25,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH3,10.81,25,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH2,7.98,35,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,pKAH3,10.50,35,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2983,,AH -2984,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.58,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2984,,AH -2984,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.01,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2984,,AH -2984,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH3,10.58,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2984,,AH -2985,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.53,25,"LLLLL configuration, C=0.01, I=0.I=(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2985,,AH -2985,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH2,7.75,25,"LLLLL configuration, C=0.01, I=0.I=(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2985,,AH -2985,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,pKAH3,10.35,25,"LLLLL configuration, C=0.01, I=0.I=(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2985,,AH -2987,CCN[C@@H](C)C(=O)O,pKAH1,2.22,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2987,,AH -2987,CCN[C@@H](C)C(=O)O,pKAH2,10.22,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2987,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1364,5,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1400,10,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1424,15,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.146,20,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1532,25,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1613,30,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1706,35,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1792,40,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1910,45,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.203,50,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH2,8.23,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,2.97,0,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH2,9.01,0,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.01,20,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH2,8.40,20,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.15,,No details,,,S47,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH2,8.25,,No details,,,S47,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.34,25,"I=0.1(NaCl), ""mixed"" constant",E3bg,Approximate,B63,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH2,8.19,25,"I=0.1(NaCl), ""mixed"" constant",E3bg,Approximate,B63,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2988,C[C@H](NC(=O)CN)C(=O)O,pKAH2,8.21,25,C=0.02,E3bg,Approximate,P19,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2988,,AH -2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,pKAH1,3.38,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2989,,AH -2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,pKAH2,8.10,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2989,,AH -2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,pKAH1,3.30,25 (assumed),LD configuration,E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2989,,AH -2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,pKAH2,8.17,25 (assumed),LD configuration,E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2989,,AH -2990,C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,pKAH1,3.22,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2990,,AH -2990,C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,pKAH2,7.62,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2990,,AH -2990,C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,pKAH3,10.70,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2990,,AH -2992,CN[C@@H](C)C(=O)O,pKAH1,2.22,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2992,,AH -2992,CN[C@@H](C)C(=O)O,pKAH2,10.19,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin2992,,AH -2993,CCCN[C@@H](C)C(=O)O,pKAH1,2.21,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2993,,AH -2993,CCCN[C@@H](C)C(=O)O,pKAH2,10.19,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2993,,AH -2994,N[C@@H](Cc1ccccn1)C(=O)O,pKAH1,1.37,23,"C=0.013 to 0.04, ""mixed"" constants",E3bg,Uncertain,N26,,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2994,,AH -2994,N[C@@H](Cc1ccccn1)C(=O)O,pKAH2,4.02,23,"C=0.013 to 0.04, ""mixed"" constants",E3bg,Uncertain,N26,,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2994,,AH -2994,N[C@@H](Cc1ccccn1)C(=O)O,pKAH3,9.22,23,"C=0.013 to 0.04, ""mixed"" constants",E3bg,Uncertain,N26,,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2994,,AH -2995,N[C@@H](Cc1cccnc1)C(=O)O,pKAH1,1.77,23,"C=0.03 to 0.01, ""mixed"" constant",E3bg,Uncertain,N26,,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2995,,AH -2995,N[C@@H](Cc1cccnc1)C(=O)O,pKAH2,4.64,23,"C=0.03 to 0.01, ""mixed"" constant",E3bg,Uncertain,N26,,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2995,,AH -2995,N[C@@H](Cc1cccnc1)C(=O)O,pKAH3,9.10,23,"C=0.03 to 0.01, ""mixed"" constant",E3bg,Uncertain,N26,,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2995,,AH -2996,N[C@@H](Cc1ccncc1)C(=O)O,pKAH1,4.85,23,Insufficient details,E3bg,Uncertain,N26,,,"alanine, β-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin2996,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH1,2.178,1,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH2,9.774,1,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH1,2.138,12.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH2,9.432,12.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH1,2.108,25,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH2,9.096,25,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH1,2.090,37.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH2,8.796,37.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH1,2.086,50,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH2,8.520,50,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH1,2.11,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -2998,C[C@H](O)[C@H](N)C(=O)O,pKAH2,9.01,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin2998,,AH -3001,Nc1ccccc1C(=O)O,pKAH1,2.087,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,"- Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3001,,AH -3001,Nc1ccccc1C(=O)O,pKAH2,4.804,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,"- Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3001,,AH -3001,Nc1ccccc1C(=O)O,pKAH1,2.108,25,"I=0.1 (KCl), concentration constants",E,,L63,,"- Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3001,,AH -3001,Nc1ccccc1C(=O)O,pKAH2,4.946,25,"I=0.1 (KCl), concentration constants",E,,L63,,"- Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3001,,AH -3001,Nc1ccccc1C(=O)O,pKAH1,2.05,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,,"- Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3001,,AH -3001,Nc1ccccc1C(=O)O,pKAH2,4.95,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,,"- Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3001,,AH -3001,Nc1ccccc1C(=O)O,pKAH1,2.14,not_stated,"C=0.02, I=0.003 to 2(NaCl)",O5,Uncertain,L53,,"- Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3001,,AH -3001,Nc1ccccc1C(=O)O,pKAH2,4.80,not_stated,"C=0.02, I=0.003 to 2(NaCl)",O5,Uncertain,L53,,"- Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3001,,AH -3003,Nc1c(O)cccc1C(=O)O,pKAH3,5.192,20,C=0.001,E3bg,Approximate,P22,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3003,,AH -3003,Nc1c(O)cccc1C(=O)O,pKAH4,10.118,20,C=0.001,E3bg,Approximate,P22,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3003,,AH -3003,Nc1c(O)cccc1C(=O)O,pKAH1,~2.5,20,C=0.001,E3bg,Uncertain,S49,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3003,,AH -3003,Nc1c(O)cccc1C(=O)O,pKAH2,5.19,20,C=0.001,E3bg,Approximate,S49,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3003,,AH -3003,Nc1c(O)cccc1C(=O)O,pKAH3,10.10,20,C=0.001,E3bg,Approximate,S49,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3003,,AH -3005,NNC(=O)c1ccccc1N,pKAH1,1.85,25,Insufficient detail,E3b,Uncertain,C4,,,2-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3005,,AH -3005,NNC(=O)c1ccccc1N,pKAH2,3.47,25,Insufficient detail,E3b,Uncertain,C4,,,2-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3005,,AH -3005,NNC(=O)c1ccccc1N,pKAH3,12.80,25,Insufficient detail,E3b,Uncertain,C4,,,2-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3005,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH1,2.94,25,m=0.03,E3bh,Approximate,C40,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH2,4.72,25,m=0.03,E3bh,Approximate,C40,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH1,3.08,25,"C=8x10-4, I=0.016",O5,Approximate,B145,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH2,4.77,25,"C=8x10-4, I=0.016",O5,Approximate,B145,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH1,3.07,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH2,4.73,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH1,3.124,25,"C=0.02, I=0.003 to 2(NaCl)",E,,L63,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH2,4.744,25,"C=0.02, I=0.003 to 2(NaCl)",E,,L63,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH1,3.168,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3006,Nc1cccc(C(=O)O)c1,pKAH2,4.631,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,"- Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3006,,AH -3009,NNC(=O)c1cccc(N)c1,pKAH1,2.57,25,Insufficient detail,E3b,Uncertain,C4,,,3-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3009,,AH -3009,NNC(=O)c1cccc(N)c1,pKAH2,3.75,25,Insufficient detail,E3b,Uncertain,C4,,,3-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3009,,AH -3009,NNC(=O)c1cccc(N)c1,pKAH3,12.45,25,Insufficient detail,E3b,Uncertain,C4,,,3-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3009,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH1,2.501,25,"I=0.005 to 0.03 (K1), 0.01 to 0.06 (K2)",E1cg,Reliable,D31,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH2,4.874,25,"I=0.005 to 0.03 (K1), 0.01 to 0.06 (K2)",E1cg,Reliable,D31,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH1,2.45,25,C=8x10-5,O1,Approximate,R23,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH2,4.85,25,C=8x10-5,O1,Approximate,R23,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH1,2.504,26+1,C=7x10-5,O6,Approximate,K40,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH1,2.60,20,C=0.025,E3bg,Approximate,A36,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH2,4.88,20,C=0.025,E3bg,Approximate,A36,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH1,2.537,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH2,4.699,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH1,2.413,25,"I=0.1 (KCl), concentration constants",E,,L63,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH2,4.853,25,"I=0.1 (KCl), concentration constants",E,,L63,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH1,2.38,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH2,4.89,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH2,4.74,70,"I=0.1, ""mixed"" constant",E1cg,Approximate,W34,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3010,Nc1ccc(C(=O)O)cc1,pKAH2,4.72,85,"I=0.1, ""mixed"" constant",E1cg,Approximate,W34,,"- Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3010,,AH -3013,NNC(=O)c1ccc(N)cc1,pKAH1,2.05,25,Insufficient detail,E3b,Uncertain,C4,,,4-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3013,,AH -3013,NNC(=O)c1ccc(N)cc1,pKAH2,3.56,25,Insufficient detail,E3b,Uncertain,C4,,,4-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3013,,AH -3014,NCCCCP(=O)(O)O,pKAH1,2.55,,"C=0.1, “mixed” constants",E3bg,Uncertain,"C22, R37",,,4-Aminobutylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3014,,AH -3014,NCCCCP(=O)(O)O,pKAH2,7.55,,"C=0.1, “mixed” constants",E3bg,Uncertain,"C22, R37",,,4-Aminobutylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3014,,AH -3014,NCCCCP(=O)(O)O,pKAH3,10.9,,"C=0.1, “mixed” constants",E3bg,Uncertain,"C22, R37",,,4-Aminobutylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3014,,AH -3015,NCCCCS(=O)(=O)O,pKAH1,10.65,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,4-Aminobutylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3015,,AH -3016,CCC(N)C(=O)O,pKAH1,2.334,1,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH2,10.530,1,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH1,2.31,12.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH2,10.180,12.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH1,2.286,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH2,9.83,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH1,2.288,37.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH2,9.518,37.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH1,2.297,50,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH2,9.234,50,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH1,2.55,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",,,C61,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH2,9.60,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",,,C61,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH1,2.27,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3016,CCC(N)C(=O)O,pKAH2,9.68,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3016,,AH -3020,NC(CC(F)(F)F)C(=O)O,pKAH1,1.60,25,I=0.05,E1cg,Uncertain,W5,,,"2-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3020,,AH -3020,NC(CC(F)(F)F)C(=O)O,pKAH2,8.171,25 (assumed),I=0.05,E1cg,Reliable,W5,,,"2-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3020,,AH -3021,CCOC(=O)C(N)CC,pKAH1,7.48 to 7.70,25,"C=0.018 to 0.076, as hydrochloride",E3bh,Uncertain,E5,,,2-Amino-n-butyric acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3021,,AH -3022,NC(CC(=O)O)C(F)(F)F,pKAH1,2.76,25,I=0.05,E1cg,Approximate,W5,,,"3-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3022,,AH -3022,NC(CC(=O)O)C(F)(F)F,pKAH2,5.831,25,I=0.05,E1cg,Approximate,W5,,,"3-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3022,,AH -3023,NCCCC(=O)O,pKAH1,4.0571,10,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH2,11.0260,10,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH1,4.0459,15,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH2,10.8634,15,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH1,4.0380,20,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH2,10.7057,20,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH1,4.0312,25,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH2,10.5557,25,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH1,4.0266,30,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH2,10.4091,30,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH1,4.0251,35,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH2,10.2694,35,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH1,4.0272,40,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH2,10.1336,40,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH1,4.0293,45,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3023,NCCCC(=O)O,pKAH2,10.0025,45,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3023,,AH -3024,CCOC(=O)CCCN,pKAH1,9.710,25,,E3ah,Approximate,N19,,,4-Amino-n-butyric acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3024,,AH -3025,NCCOP(=O)(O)OCC(N)C(=O)O,pKAH1,~2,20,,E3bg,Uncertain,B39,,,2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3025,,AH -3025,NCCOP(=O)(O)OCC(N)C(=O)O,pKAH2,8.8,20,,E3bg,Uncertain,B39,,,2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3025,,AH -3025,NCCOP(=O)(O)OCC(N)C(=O)O,pKAH3,10.0,20,,E3bg,Uncertain,B39,,,2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3025,,AH -3026,NCCCCCCCCCCP(=O)(O)O,pKAH1,~2.6,,C=0.1,E3bg,Uncertain,"C22, R37",,,10-Aminodecylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3026,,AH -3026,NCCCCCCCCCCP(=O)(O)O,pKAH2,8.0,,C=0.1,E3bg,Uncertain,"C22, R37",,,10-Aminodecylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3026,,AH -3026,NCCCCCCCCCCP(=O)(O)O,pKAH3,11.25,,C=0.1,E3bg,Uncertain,"C22, R37",,,10-Aminodecylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3026,,AH -3027,NCCCCCCCCCCS(=O)(=O)O,pKAH1,11.35,not_stated,I approx. 0.001,E3bg,Uncertain,R36,,,10-Aminodecylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3027,,AH -3028,CCC(N)CCCCCCCCC(=O)O,pKAH1,4.648,25,"C=0.005 to 0.006, I=0.005 to 0.2","E3ah, D3, R4",Reliable,N19,,,10-Amino-n-dodecanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3028,,AH -3031,NCCS(=O)(=O)O,pKAH2,9.4520,10,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,9.3161,15,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,9.1855,20,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,9.0614,25,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,8.9402,30,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,8.8236,35,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,8.7121,40,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,8.6042,45,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,8.4993,50,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH1,-0.33,25,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Uncertain,K27,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,8.95,25,I=0.014,E3bg,Approximate,D6,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH1,1.5,20,C=0.01,E3bg,Uncertain,A12,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,9.11,20,C=0.01,E3bg,Approximate,A12,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH1,1.5,25,"C=0.1, ""mixed"" constants",E3bh,Very uncertain,A65,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,8.74,25,"C=0.1, ""mixed"" constants",E3bh,Uncertain,A65,,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,9.924,0,"C=0.1, ""mixed"" constants",,,D8,Thermodynamic quantities are derived from the results,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3031,NCCS(=O)(=O)O,pKAH2,9.182,25,"C=0.1, ""mixed"" constants",,,D8,Thermodynamic quantities are derived from the results,"- Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3031,,AH -3032,NCCCCCC(=O)O,pKAH1,4.420,1,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH2,11.666,1,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH1,4.387,12.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH2,11.244,12.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH1,4.373,25,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH2,10.804,25,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH1,4.384,37.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH2,10.406,37.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH1,4.410,50,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH2,10.036,50,(m) I=0.02 to 0.05,E1a,Reliable,S57,,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH1,4.37,25.1,C=0.04,E3bh,Approximate,E5,Thermodynamic quantities are derived from the results,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3032,NCCCCCC(=O)O,pKAH2,10.81,25.1,C=0.04,E3bh,Approximate,E5,Thermodynamic quantities are derived from the results,- Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3032,,AH -3033,CCOC(=O)CCCCCN,pKAH1,10.30,25.1,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,6-Aminohexanoic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3033,,AH -3034,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,pKAH1,3.54,20,"I=0.25(KCl), “mixed” constants",E3bg,Approximate,Z5,,,"1-Amino-8-hydroxynaphthalene-3,6-disulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3034,,AH -3034,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,pKAH2,8.55,20,"I=0.25(KCl), “mixed” constants",E3bg,Approximate,Z5,,,"1-Amino-8-hydroxynaphthalene-3,6-disulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3034,,AH -3035,CC(C)(N)C(=O)O,pKAH1,2.419,1,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3035,CC(C)(N)C(=O)O,pKAH2,10.960,1,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3035,CC(C)(N)C(=O)O,pKAH1,2.380,12.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3035,CC(C)(N)C(=O)O,pKAH2,10.580,12.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3035,CC(C)(N)C(=O)O,pKAH1,2.357,25,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3035,CC(C)(N)C(=O)O,pKAH2,10.205,25,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3035,CC(C)(N)C(=O)O,pKAH1,2.351,37.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3035,CC(C)(N)C(=O)O,pKAH2,9.872,37.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3035,CC(C)(N)C(=O)O,pKAH1,2.356,50,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3035,CC(C)(N)C(=O)O,pKAH2,9.561,50,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3035,,AH -3038,NCS(=O)(=O)O,pKAH1,5.75,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,Aminomethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3038,,AH -3039,Nc1c(S(=O)(=O)O)ccc2ccccc12,pKAH1,1.71,25,Concn. and ionic strength not stated,E3bg,Uncertain,B141,,,1-Aminonaphthalene-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3039,,AH -3040,Nc1cc(S(=O)(=O)O)cc2ccccc12,pKAH1,3.20,25,,E3bg,Uncertain,B141,,"- Using equilibrated, saturated, solutions",1-Aminonaphthalene-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3040,,AH -3041,Nc1ccc(S(=O)(=O)O)c2ccccc12,pKAH1,2.81,25,,E3bg,Uncertain,B141,,"- Using equilibrated, saturated, solutions",1-Aminonaphthalene-4-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3041,,AH -3042,Nc1cccc2c(S(=O)(=O)O)cccc12,pKAH1,3.69,25,,E3bg,Uncertain,B141,,"- Using equilibrated, saturated, solutions",1-Aminonaphthalene-5-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3042,,AH -3043,Nc1cccc2cc(S(=O)(=O)O)ccc12,pKAH1,3.80,25,,E3bg,Uncertain,B141,,"- Using equilibrated, saturated, solutions",1-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3043,,AH -3044,Nc1cccc2ccc(S(=O)(=O)O)cc12,pKAH1,3.66,25,Concn. and ionic strength,E3bg,Uncertain,B141,,,1-Aminonaphthalene-7-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3044,,AH -3045,Nc1cccc2cccc(S(=O)(=O)O)c12,pKAH1,5.03,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,1-Aminonaphthalene-8-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3045,,AH -3048,Nc1ccc2c(S(=O)(=O)O)cccc2c1,pKAH1,3.96,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-5-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3048,,AH -3049,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,pKAH1,3.74,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3049,,AH -3049,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,pKAH1,3.79,20,"I=0.25 (KCl), ""mixed"" constants",E3bg,Approximate,Z5,,,2-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3049,,AH -3049,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,pKAH2,8.94,20,"I=0.25 (KCl), ""mixed"" constants",E3bg,Approximate,Z5,,,2-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3049,,AH -3050,Nc1ccc2ccc(S(=O)(=O)O)cc2c1,pKAH1,3.95,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-7-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3050,,AH -3051,Nc1ccc2cccc(S(=O)(=O)O)c2c1,pKAH1,3.89,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-8-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3051,,AH -3052,Nc1cc(C(=O)O)c2ccccc2c1,pKAH1,2.61,25,"C=3x10-4, I=0.016",O5,Approximate,B145,,,3-Amino-1-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3052,,AH -3052,Nc1cc(C(=O)O)c2ccccc2c1,pKAH2,4.39,25,"C=3x10-4, I=0.016",O5,Approximate,B145,,,3-Amino-1-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3052,,AH -3053,Nc1cc(C(=O)O)cc2ccccc12,pKAH1,2.89,25,"C=9x10-5, I=0.016",O5,Approximate,B145,,,4-Amino-2-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3053,,AH -3053,Nc1cc(C(=O)O)cc2ccccc12,pKAH2,4.46,25,"C=9x10-5, I=0.016",O5,Approximate,B145,,,4-Amino-2-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3053,,AH -3054,CCOC(=O)CCC(=O)C(N)C(=O)OCC,pKAH1,5.82,22,Insufficient details,E,Uncertain,L9,,- The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given,α-Amino-β-oxoadipic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3054,,AH -3054,CCOC(=O)CCC(=O)C(N)C(=O)OCC,pKAH2,10.4,22,Insufficient details,E,Uncertain,L9,,- The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given,α-Amino-β-oxoadipic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3054,,AH -3054,CCOC(=O)CCC(=O)C(N)C(=O)OCC,pKAH1,5.82,22 (assumed),Insufficient details,O,Uncertain,L9,,- The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given,α-Amino-β-oxoadipic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3054,,AH -3055,CC(N)CCC(=O)O,pKAH1,3.97,25,C=0.04,E3bh,Approximate,S12,,,4-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3055,,AH -3055,CC(N)CCC(=O)O,pKAH2,10.46,25,C=0.04,E3bh,Approximate,S12,,,4-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3055,,AH -3056,NCCCCC(=O)O,pKAH1,4.270,25,"(c) C=0.005 to 0.008, I=0.008 to C=0.5","E3ah, D3, R4",Reliable,N19,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3056,,AH -3056,NCCCCC(=O)O,pKAH2,10.766,25,"(c) C=0.005 to 0.008, I=0.008 to C=0.5","E3ah, D3, R4",Reliable,N19,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3056,,AH -3056,NCCCCC(=O)O,pKAH1,4.15,25,C=0.04,E3bh,Approximate,S12,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3056,,AH -3056,NCCCCC(=O)O,pKAH2,10.75,25,C=0.04,E3bh,Approximate,S12,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3056,,AH -3056,NCCCCC(=O)O,pKAH1,4.02,25,C=0.04,,,D8,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3056,,AH -3056,NCCCCC(=O)O,pKAH2,10.40,25,C=0.04,,,D8,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3056,,AH -3057,CCOC(=O)CCCCN,pKAH1,10.151,25,,E3ah,Approximate,N19,,,5-Aminopentanoic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3057,,AH -3059,NCCCCCS(=O)(=O)O,pKAH1,10.95,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,5-Aminopentylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3059,,AH -3060,Nc1ccc(CC(=O)O)cc1,pKAH1,3.60,20,C=0.025,E3bg,Approximate,A36,,,4-Aminophenylacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3060,,AH -3060,Nc1ccc(CC(=O)O)cc1,pKAH2,5.26,20,C=0.025,E3bg,Approximate,A36,,,4-Aminophenylacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3060,,AH -3061,Nc1ccccc1[As](=O)(O)O,pKAH1,~2,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,2-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3061,,AH -3061,Nc1ccccc1[As](=O)(O)O,pKAH2,3.77,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,2-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3061,,AH -3061,Nc1ccccc1[As](=O)(O)O,pKAH3,8.66,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,2-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3061,,AH -3062,Nc1cccc([As](=O)(O)O)c1,pKAH1,~2,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,3-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3062,,AH -3062,Nc1cccc([As](=O)(O)O)c1,pKAH2,4.02,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,3-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3062,,AH -3062,Nc1cccc([As](=O)(O)O)c1,pKAH3,8.92,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,3-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3062,,AH -3063,Nc1ccc([As](=O)(O)O)cc1,pKAH1,~2,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3063,,AH -3063,Nc1ccc([As](=O)(O)O)cc1,pKAH2,4.02,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3063,,AH -3063,Nc1ccc([As](=O)(O)O)cc1,pKAH3,8.62,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3063,,AH -3063,Nc1ccc([As](=O)(O)O)cc1,pKAH2,4.36,,C=0.005,"E, quinh.",Uncertain,B101,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3063,,AH -3065,Nc1cccc(OB(O)O)c1,pKAH1,4.41,25,m=0.005 to 0.01,E3bg,Uncertain,C40,,,3-Aminophenylboric acid,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3065,,AH -3065,Nc1cccc(OB(O)O)c1,pKAH2,8.89,25,m=0.01 to 0.02,E3bh,Approximate,C40,,,3-Aminophenylboric acid,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3065,,AH -3067,CC(N)CS(=O)(=O)O,pKAH1,9.15,Not given,I approx. 0.05,E3bg,Uncertain,R36,,,2-Aminopropylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3067,,AH -3068,NCCC(=O)O,pKAH1,3.656,0,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH2,11.001,0,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH1,3.627,5,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH2,10.831,5,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH1,3.583,15,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH2,10.525,15,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH1,3.551,25,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH2,10.238,25,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH1,3.524,35,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH2,9.963,35,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH1,3.517,40,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH2,9.840,40,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH1,3.52,20,"C=0.025, I=0.08, ""mixed"" constants",E3bg,Approximate,I14,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH2,10.26,20,"C=0.025, I=0.08, ""mixed"" constants",E3bg,Approximate,I14,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH1,3.57,20,C=0.01,E3bg,Approximate,A12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH2,10.39,20,C=0.01,E3bg,Approximate,A12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH1,3.54,25,C=0.04,E3bh,Approximate,S12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3068,NCCC(=O)O,pKAH2,10.25,25,C=0.04,E3bh,Approximate,S12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3068,,AH -3069,CCOC(=O)CCN,pKAH1,9.06,25,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,3-Aminopropionic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3069,,AH -3070,NCCCS(=O)(=O)O,pKAH1,10.05,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,3-Aminopropylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3070,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH1,1.78,20,"I=0.1 (KCl), concentration constants",E1cg,Approximate,W37,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH2,3.63,20,"I=0.1 (KCl), concentration constants",E1cg,Approximate,W37,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH1,1.79,20,"I=0.1 (HCl + KCl), concentration constant",O5,Approximate,W37,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH1,1.99,not_stated,"I=0.1 (HCl + KCl), concentration constant",O5,Uncertain,L53,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH2,3.92,not_stated,"I=0.1 (HCl + KCl), concentration constant",O5,Uncertain,L53,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH1,1.7,,Insufficient details,E3b,Uncertain,F6,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH2,3.9,,Insufficient details,E3b,Uncertain,F6,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH1,1.80,,Temp. and I not stated,O5,Uncertain,R31,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH2,3.66,,Temp. and I not stated,O5,Uncertain,R31,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3071,Nc1ccc(C(=O)O)c(O)c1,pKAH3,14,,Temp. and I not stated,O5,Uncertain,R31,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3071,,AH -3072,Nc1ccc(O)c(C(=O)O)c1,pKAH1,2.74,,Insufficient details,E3b,Uncertain,F6,,,5-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3072,,AH -3072,Nc1ccc(O)c(C(=O)O)c1,pKAH2,5.84,,Insufficient details,E3b,Uncertain,F6,,,5-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3072,,AH -3075,O=S(=O)(O)CCNc1ccccc1,pKAH1,3.80,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,2-Anilinoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3075,,AH -3076,O=S(=O)(O)CCCNc1ccccc1,pKAH1,4.85,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,3-Anilinopropylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3076,,AH -3077,CN(C)c1ccc(P(=O)(O)O)cc1,pKAH1,2.0,17,C=0.02,E3bg,Uncertain,L24,,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3077,,AH -3077,CN(C)c1ccc(P(=O)(O)O)cc1,pKAH2,4.2,17,C=0.02,E3bg,Uncertain,L24,,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3077,,AH -3077,CN(C)c1ccc(P(=O)(O)O)cc1,pKAH3,7.39,17,C=0.02,E3bg,Uncertain,L24,,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3077,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.6330,0,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.5912,5,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.5557,10,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.5206,15,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.4876,20,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.4592,25,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.4310,30,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.4042,35,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.3798,40,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.3567,45,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.3375,50,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH1,<1,20,"I=0.1 (KCl), concentration constants",E1d,Uncertain,S36,,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3078,Nc1ccccc1S(=O)(=O)O,pKAH2,2.319,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3078,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,4.0754,0,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,4.0018,5,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.9319,10,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.8647,15,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.7987,20,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.7381,25,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.6794,30,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.6217,35,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.5671,40,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.5147,45,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.4635,50,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH1,<1,20,"I=0.1 (KCl), concentration constants",E1d,Uncertain,S36,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.612,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3079,Nc1cccc(S(=O)(=O)O)c1,pKAH2,3.69,25,"I=0.1 (KCl), concentration constants","E3b, R4",Approximate,Z4,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3079,,AH -3082,N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,pKAH1,2.63,0,C=0.01,E3dh,Approximate,G53,,,"arginine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3082,,AH -3082,N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,pKAH2,8.22,0,C=0.01,E3dh,Approximate,G53,,,"arginine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3082,,AH -3082,N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,pKAH3,13.23,0,C=0.01,E3dh,Uncertain,G53,,,"arginine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3082,,AH -3082,N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,pKAH1,2.60,25,C=0.01,E3dh,Approximate,G53,,,"arginine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3082,,AH -3082,N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,pKAH2,7.54,25,C=0.01,E3dh,Approximate,G53,,,"arginine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3082,,AH -3082,N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,pKAH3,12.43,25,C=0.01,E3dh,Uncertain,G53,,,"arginine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3082,,AH -3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,pKAH1,2.63,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3083,,AH -3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,pKAH2,7.55,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3083,,AH -3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,pKAH3,9.80,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3083,,AH -3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,pKAH4,12.3,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3083,,AH -3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,pKAH1,2.65,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3083,,AH -3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,pKAH2,7.39,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3083,,AH -3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,pKAH3,9.36,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3083,,AH -3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,pKAH4,11.62,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3083,,AH -3084,NC(=O)C[C@H](N)C(=O)O,pKAH1,2.11,20,C=0.01,E3bg,Uncertain,A12,,"- Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3084,,AH -3084,NC(=O)C[C@H](N)C(=O)O,pKAH2,8.88,20,C=0.01,E3bg,Approximate,A12,,"- Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3084,,AH -3084,NC(=O)C[C@H](N)C(=O)O,pKAH1,1.98,25,C=0.02,E3bh,Uncertain,C26,,"- Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3084,,AH -3084,NC(=O)C[C@H](N)C(=O)O,pKAH2,8.84,25,C=0.02,E3bh,Approximate,C26,,"- Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3084,,AH -3084,NC(=O)C[C@H](N)C(=O)O,pKAH1,2.213,20,"C=0.06, I=0.1(NaCl), ""mixed"" constants, approx",E3bh,Approximate,T9,,"- Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3084,,AH -3084,NC(=O)C[C@H](N)C(=O)O,pKAH2,8.85,20,"C=0.06, I=0.1(NaCl), ""mixed"" constants, approx",E3bh,Approximate,T9,,"- Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3084,,AH -3084,NC(=O)C[C@H](N)C(=O)O,pKAH2,8.92,25.15,"Corrected from, I=0.15(KNO3)",E3bg,Approximate,T3,,"- Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3084,,AH -3084,NC(=O)C[C@H](N)C(=O)O,pKAH2,8.71,25,"I=0.15, ""mixed"" constant",E3dg,Approximate,L39,,"- Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3084,,AH -3084,NC(=O)C[C@H](N)C(=O)O,pKAH2,8.82,18,C=0.01,E3b,Approximate,D25,,"- Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3084,,AH -3085,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH1,2.97,18,C=0.015,E3bg,Approximate,L10,,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3085,,AH -3085,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH2,7.09,18,C=0.015,E3bg,Approximate,L10,,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3085,,AH -3085,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH3,8.47,18,C=0.015,E3bg,Approximate,L10,,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3085,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9678,5,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9580,10,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9520,15,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9433,20,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9420,25,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9423,30,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9436,35,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9469,40,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9538,45,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9590,50,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.9,,No details,,,S47,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH2,8.3,,No details,,,S47,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.82,18,C=0.015,E3bg,Approximate,L10,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH2,8.44,18,C=0.015,E3bg,Approximate,L10,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3086,,AH -3087,NC(=O)C[C@@](N)(O)C(=O)O,pKAH1,2.28,25,C=0.01,E3bh,Approximate,C26,,,"asparagine, α-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3087,,AH -3087,NC(=O)C[C@@](N)(O)C(=O)O,pKAH2,7.20,25,C=0.01,E3bh,Approximate,C26,,,"asparagine, α-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3087,,AH -3088,NC(=O)C(O)[C@H](N)C(=O)O,pKAH1,2.09,25,C=0.01,E3bh,Uncertain,C26,,,"asparagine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3088,,AH -3088,NC(=O)C(O)[C@H](N)C(=O)O,pKAH2,8.29,25,C=0.01,E3bh,Approximate,C26,,,"asparagine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3088,,AH -3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,2.83,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T19,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3089,,AH -3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH2,8.230,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T19,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3089,,AH -3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH1,3.00,18,"C=0.015, LL configuration",E3bg,Approximate,L10,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3089,,AH -3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,pKAH2,8.12,18,"C=0.015, LL configuration",E3bg,Approximate,L10,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3089,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,2.122,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,4.006,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,10.604,1 (assumed),"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,2.054,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.944,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,10.304,12.5 (assumed),"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,1.990,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.900,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,10.002,25 (assumed),"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,1.945,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.878,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,9.742,37.5 (assumed),"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,1.907,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.870,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,9.512,50 (assumed),"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.895,25,(c),E1a,Reliable,B26,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,9.842,25,(c),E1a,Reliable,B26,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,2.01,25 (assumed),(c),E1a,Approximate,B26,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,2.05,20,C=0.01,E3bg,Uncertain,A14,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.97,20 (assumed),C=0.01,E3bg,Approximate,A14,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,10.04,20 (assumed),C=0.01,E3bg,Approximate,A14,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,1.95,0,C=0.04,E3bh,Uncertain,S14,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.83,0 (assumed),C=0.04,E3bh,Approximate,S14,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,10.41,0 (assumed),C=0.04,E3bh,Approximate,S14,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,1.68,30,C=0.04,E3bh,Uncertain,S14,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.63,30 (assumed),C=0.04,E3bh,Approximate,S14,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,9.57,30 (assumed),C=0.04,E3bh,Approximate,S14,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,2.01,25,C=0.02,E3bh,Approximate,C26,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.80,25,C=0.02,E3bh,Approximate,C26,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,9.93,25,C=0.02,E3bh,Approximate,C26,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,1.94,25,"Corrected from I=0.1 (KCl), uncert",E3bg,Uncertain,L61,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.90,25 (assumed),"Corrected from I=0.1 (KCl), uncert",E3bg,Approximate,L61,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,9.90,25 (assumed),"Corrected from I=0.1 (KCl), uncert",E3bg,Approximate,L61,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH1,2.04,25,C=0.02,E3bh,Uncertain,G50,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.82,25 (assumed),C=0.02,E3bh,Approximate,G50,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3090,N[C@@H](CC(=O)O)C(=O)O,pKAH3,9.86,25 (assumed),C=0.02,E3bh,Approximate,G50,,"- Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3090,,AH -3091,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O,pKAH1,2.70,25,"C=0.02, I=0.3(NaCl), constants",E3bh,Uncertain,G50,,,"aspartic acid, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3091,,AH -3091,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.40,25,"C=0.02, I=0.3(NaCl), constants",E3bh,Uncertain,G50,,,"aspartic acid, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3091,,AH -3091,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O,pKAH3,4.70,25,"C=0.02, I=0.3(NaCl), constants",E3bh,Uncertain,G50,,,"aspartic acid, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3091,,AH -3091,N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O,pKAH4,8.26,25,"C=0.02, I=0.3(NaCl), constants",E3bh,Uncertain,G50,,,"aspartic acid, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3091,,AH -3092,NCC(=O)N[C@@H](CC(=O)O)C(=O)O,pKAH1,2.81,,No details,,,S47,,,"aspartic acid, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3092,,AH -3092,NCC(=O)N[C@@H](CC(=O)O)C(=O)O,pKAH2,4.45,,No details,,,S47,,,"aspartic acid, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3092,,AH -3092,NCC(=O)N[C@@H](CC(=O)O)C(=O)O,pKAH3,8.60,,No details,,,S47,,,"aspartic acid, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3092,,AH -3093,O=C(O)C[C@H](NO)C(=O)O,pKAH1,1.91,25,C=0.02,E3bh,Uncertain,C26,,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3093,,AH -3093,O=C(O)C[C@H](NO)C(=O)O,pKAH2,3.51,25 (assumed),C=0.02,E3bh,Approximate,C26,,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3093,,AH -3093,O=C(O)C[C@H](NO)C(=O)O,pKAH3,9.11,25 (assumed),C=0.02,E3bh,Approximate,C26,,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3093,,AH -3094,CCOC(=O)C[C@H](N)C(=O)OCC,pKAH1,6.4,25,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Aspartic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3094,,AH -3096,C[N+](C)(C)c1cccc(C(=O)O)c1,pKAH1,3.217,25,"As hydrochloride, in aq. solutions","O6, R4",Reliable,W33,,,m-Benzbetaine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3096,,AH -3097,C[N+](C)(C)c1ccc(C(=O)[O-])cc1,pKAH1,3.245,25,"As hydrochloride, in aq. solutions","O6, R4",Reliable,W33,,,p-Benzbetaine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3097,,AH -3098,NCc1ccc(C(=O)O)cc1,pKAH1,3.59,20,,E3bg,Uncertain,G26,,,Benzylamine-4-carboxylic acid,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3098,,AH -3098,NCc1ccc(C(=O)O)cc1,pKAH2,9.64,20,,E3bg,Uncertain,G26,,,Benzylamine-4-carboxylic acid,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3098,,AH -3099,C[N+](C)(C)CC(=O)[O-],pKAH1,1.83,0,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)",E3bh,Approximate,W11,,,Betaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3099,,AH -3099,C[N+](C)(C)CC(=O)[O-],pKAH1,1.843,18,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)",E3bh,Approximate,W11,,,Betaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3099,,AH -3099,C[N+](C)(C)CC(=O)[O-],pKAH1,1.833,25,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)",E3bh,Approximate,W11,,,Betaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3099,,AH -3101,NOCC[C@H](N)C(=O)O,pKAH1,2.40,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3101,,AH -3101,NOCC[C@H](N)C(=O)O,pKAH2,3.70,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3101,,AH -3101,NOCC[C@H](N)C(=O)O,pKAH3,9.20,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3101,,AH -3103,NC(=O)NCCC[C@H](N)C(=O)O,pKAH1,2.43,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3103,,AH -3103,NC(=O)NCCC[C@H](N)C(=O)O,pKAH2,9.41,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3103,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH1,2.63,25,C=0.02,E3bh,Approximate,F2,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH1,2.54,17,C=0.05,E3bh,Approximate,C7,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH1,2.57,25,C=0.1,E3bh,Approximate,C7,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH1,2.58,30,C=0.02,E3bh,Approximate,C7,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH2,14.28,12,C=0.02,Solubility,Uncertain,H1,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH1,2.753,15,C=0.02,,,D9,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH1,2.730,25,C=0.02,,,D9,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH1,2.737,35,C=0.02,,,D9,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH1,2.750,45,C=0.02,,,D9,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3104,CN(CC(=O)O)C(=N)N,pKAH1,2.758,55,C=0.02,,,D9,,- Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3104,,AH -3105,N[C@@H](CS(=O)(=O)O)C(=O)O,pKAH1,1.3,25,"C=0.1, ""mixed"" constants",E3bh,Very uncertain,A65,,,Cysteic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3105,,AH -3105,N[C@@H](CS(=O)(=O)O)C(=O)O,pKAH2,1.89,25,"C=0.1, ""mixed"" constants",E3bh,Very uncertain,A65,,,Cysteic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3105,,AH -3105,N[C@@H](CS(=O)(=O)O)C(=O)O,pKAH3,8.70,25 (assumed),"C=0.1, ""mixed"" constants",E3bh,Uncertain,A65,,,Cysteic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3105,,AH -3106,N[C@@H](CS)C(=O)O,pKAH2,8.48,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH3,10.55,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH1,1.92,20,"C=0.01, as hydrochloride",E3bg,Uncertain,A14,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH2,8.40,20 (assumed),"C=0.01, as hydrochloride",E3bg,Approximate,A14,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH3,10.34,20 (assumed),"C=0.01, as hydrochloride",E3bg,Approximate,A14,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH1,1.90,30,"C=0.02, as hydrochloride",E3bh,Approximate,C6,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH2,8.24,30,"C=0.02, as hydrochloride",E3bh,Approximate,C6,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH3,10.36,30,"C=0.02, as hydrochloride",E3bh,Approximate,C6,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH2,8.27,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G39,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH3,10.42,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G39,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH2,8.36,25,Corrected from I=0.1 (KCl),E3bg,Approximate,G39,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH3,10.66,25,Corrected from I=0.1 (KCl),E3bg,Approximate,G39,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH1,1.71,25,"C=0.02 to 0.04, I=0.02 to 0.16",E3bh,Uncertain,B85,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH2,8.33,25,"C=0.02 to 0.04, I=0.02 to 0.16",E3bh,Uncertain,B85,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH3,10.78,25 (assumed),"C=0.02 to 0.04, I=0.02 to 0.16",E3bh,Uncertain,B85,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH2,8.10,not_stated,In 0.1M borate buffers,O5,Uncertain,D21,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3106,N[C@@H](CS)C(=O)O,pKAH3,10.4,not_stated,In 0.1M borate buffers,O5,Uncertain,D21,,"- Other measurements: B52, D3 -For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. - - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3106,,AH -3107,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,pKAH1,2.65,,No details,,Uncertain,H37,,,"cysteine, cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3107,,AH -3107,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,pKAH2,7.27,,No details,,Uncertain,H37,,,"cysteine, cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3107,,AH -3107,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,pKAH3,9.35,,No details,,Uncertain,H37,,,"cysteine, cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3107,,AH -3107,N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O,pKAH4,10.85,,No details,,Uncertain,H37,,,"cysteine, cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3107,,AH -3108,CCSC[C@H](N)C(=O)O,pKAH1,1.94,not_stated,C=0.1,E3bg,Uncertain,R5,,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3108,,AH -3108,CCSC[C@H](N)C(=O)O,pKAH2,8.69,not_stated,C=0.1,E3bg,Uncertain,R5,,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3108,,AH -3109,CSC[C@H](N)C(=O)O,pKAH1,8.75,25,"C=0.01, I=0.15(NaCl), ""mixed"" constant",E3bg,Approximate,G43,,,"cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3109,,AH -3110,CCOC(=O)[C@@H](N)CS,pKAH1,6.69,23,,,,D8,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3110,,AH -3110,CCOC(=O)[C@@H](N)CS,pKAH2,9.17,23,,,,D8,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3110,,AH -3111,COC(=O)[C@@H](N)CS,pKAH1,6.56,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,"- Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3111,,AH -3111,COC(=O)[C@@H](N)CS,pKAH2,8.99,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,"- Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3111,,AH -3111,COC(=O)[C@@H](N)CS,pKAH1,6.50,,I=0.01,E3dg,Approximate,D3,,"- Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3111,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH1,<1,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,G56,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH2,2.1,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,G56,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH3,8.02,35 (assumed),"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G56,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH4,8.71,35 (assumed),"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G56,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH3,8.03,20,I=0.15,E3bg,Uncertain,H38,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH4,8.80,20,I=0.15,E3bg,Uncertain,H38,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH1,<1,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH2,1.7,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH3,7.48,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pKAH4,9.02,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,,"- For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3112,,AH -3116,NCCC(N)C(=O)O,pKAH1,1.85,20,"C=0.1, as hydrochloride, ""mixed"" constant",E3bg,Approximate,A14,,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3116,,AH -3116,NCCC(N)C(=O)O,pKAH2,8.28,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3116,,AH -3116,NCCC(N)C(=O)O,pKAH3,10.50,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3116,,AH -3117,NCC(N)C(=O)O,pKAH1,1.23,20,"C=0.1, as hydrobromide, ""mixed"" constant",E3bg,Approximate,A14,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3117,,AH -3117,NCC(N)C(=O)O,pKAH2,6.73,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3117,,AH -3117,NCC(N)C(=O)O,pKAH3,9.56,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3117,,AH -3117,NCC(N)C(=O)O,pKAH1,1.33,25,"C=0.1, as hydrochloride, ""mixed"" constant",E3bh,Approximate,G52,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3117,,AH -3117,NCC(N)C(=O)O,pKAH2,6.80,25,"C=0.1, as hydrochloride, ""mixed"" constant",E3bh,Approximate,G52,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3117,,AH -3117,NCC(N)C(=O)O,pKAH3,9.60,25,"C=0.1, as hydrochloride, ""mixed"" constant",E3bh,Approximate,G52,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3117,,AH -3118,NC(CCCCC(N)C(=O)O)C(=O)O,pKAH1,1.84,20,I=0.15,E3bg,Uncertain,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3118,,AH -3118,NC(CCCCC(N)C(=O)O)C(=O)O,pKAH2,2.64,20,I=0.15,E3bg,Uncertain,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3118,,AH -3118,NC(CCCCC(N)C(=O)O)C(=O)O,pKAH3,9.23,20,I=0.15,E3bg,Approximate,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3118,,AH -3118,NC(CCCCC(N)C(=O)O)C(=O)O,pKAH4,9.89,20,I=0.15,E3bg,Approximate,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3118,,AH -3120,CN(C)CCC(=O)O,pKAH1,9.85,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,3-Dimethylaminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3120,,AH -3121,CCOC(=O)CCN(C)C,pKAH1,8.54,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,3-Dimethylaminopropionic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3121,,AH -3123,CCNCC(=O)N(CC)CC,pKB,5.22,26,No details,E3b,Uncertain,B97,,,N-Ethylglycine diethylamide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3123,,B -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.16,20,C=0.01,E3bg,Uncertain,A14,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.36,20 (assumed),C=0.01,E3bg,Approximate,A14,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH3,9.98,20 (assumed),C=0.01,E3bg,Approximate,A14,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.13,25,C=0.04,E3bh,Approximate,K34,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.31,25,C=0.04,E3bh,Approximate,K34,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH3,9.76,25,C=0.04,E3bh,Approximate,K34,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.10,25,C=0.04,E3bh,Approximate,S14,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.07,25,C=0.04,E3bh,Approximate,S14,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH3,9.47,25,C=0.04,E3bh,Approximate,S14,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.22,78,C=0.04,Kin,Uncertain,W41,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.46,78,C=0.04,Kin,Uncertain,W41,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKB,3.78,78,C=0.04,Kin,Uncertain,W41,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,B -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.44,118,C=0.04,Kin,Uncertain,W41,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.76,118,C=0.04,Kin,Uncertain,W41,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKB,3.81,118,C=0.04,Kin,Uncertain,W41,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,B -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.30,25,Corrected from I=0.1(KCl),E3bg,Uncertain,L61,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.51,25,Corrected from I=0.1(KCl),E3bg,Uncertain,L61,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH3,9.95,25 (assumed),Corrected from I=0.1(KCl),E3bg,Approximate,L61,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.11,25,No details,,Uncertain,S47,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.06,25,No details,,Uncertain,S47,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH3,9.45,25,No details,,Uncertain,S47,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3126,N[C@@H](CCC(=O)O)C(=O)O,pKAH(D2O),2.59,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,,- Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3126,,AH -3127,NC(=O)CC[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O,pKAH1,3.14,25,"I~0.1(NaCl), ""mixed"" constants",E3bh,Uncertain,M35,,,"d-Glutamic acid, D-glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3127,,AH -3127,NC(=O)CC[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O,pKAH2,4.38,25,"I~0.1(NaCl), ""mixed"" constants",E3bh,Uncertain,M35,,,"d-Glutamic acid, D-glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3127,,AH -3127,NC(=O)CC[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O,pKAH3,7.62,25,"I~0.1(NaCl), ""mixed"" constants",E3bh,Uncertain,M35,,,"d-Glutamic acid, D-glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3127,,AH -3128,N[C@H](C(=O)O)C(O)CC(=O)O,pKAH1,2.27,25,C=0.038,E3bh,Approximate,K34,,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3128,,AH -3128,N[C@H](C(=O)O)C(O)CC(=O)O,pKAH2,4.29,25,C=0.038,E3bh,Approximate,K34,,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3128,,AH -3128,N[C@H](C(=O)O)C(O)CC(=O)O,pKAH3,9.66,25,C=0.038,E3bh,Approximate,K34,,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3128,,AH -3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.98,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3129,,AH -3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.47,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3129,,AH -3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pKAH3,8.45,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3129,,AH -3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pKAH4,11.30,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3129,,AH -3130,CCOC(=O)CC[C@H](N)C(=O)OCC,pKAH1,7.035,25,I=0.008 to 0.08,"E3ah, R4",Approximate,N18,,,Glutamic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3130,,AH -3134,NC(=O)CC[C@H](N)C(=O)O,pKAH2,9.28,,"I=0.2, ""mixed"" constant",E3bg,Approximate,C19,,,L-Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3134,,AH -3134,NC(=O)CC[C@H](N)C(=O)O,pKAH1,2.17,25,"C~0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,L-Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3134,,AH -3134,NC(=O)CC[C@H](N)C(=O)O,pKAH2,9.13,25,"C~0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,L-Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3134,,AH -3136,CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,pKAH1,2.99,18,C=0.015,E3bg,Approximate,L10,,,"L-Glutamine, L-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3136,,AH -3136,CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,pKAH2,8.11,18,C=0.015,E3bg,Approximate,L10,,,"L-Glutamine, L-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3136,,AH -3137,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH2,3.59,25,"C=0.006, I=0.15(KNO3), ""mixed"" constants",E3bg,Approximate,L40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3137,,AH -3137,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH3,8.75,25,"C=0.006, I=0.15(KNO3), ""mixed"" constants",E3bg,Approximate,L40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3137,,AH -3137,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH4,9.65,25,"C=0.006, I=0.15(KNO3), ""mixed"" constants",E3bg,Approximate,L40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3137,,AH -3137,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH3,9.02,25,Corrected from results at I=0.04,E3b,Approximate,M19,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3137,,AH -3137,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH4,10.14,25,Corrected from results at I=0.04,E3b,Approximate,M19,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3137,,AH -3137,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH1,2.12,22,Corrected from results at I=0.04,E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3137,,AH -3137,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH2,3.53,22,Corrected from results at I=0.04,E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3137,,AH -3137,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH3,8.66,22,Corrected from results at I=0.04,E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3137,,AH -3137,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH4,9.62,22,Corrected from results at I=0.04,E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3137,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH5,8.57,25,"[Oxidized] C=0.006, I=0.15(KNO3), ""mixed"" constants",E3bg,Approximate,L40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH6,9.54,25,"[Oxidized] C=0.006, I=0.15(KNO3), ""mixed"" constants",E3bg,Approximate,L40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH3,3.15,25 (assumed),"[Oxidized] C=0.006, I=0.15(KNO3), ""mixed"" constants",E3bg,Uncertain,L40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH4,4.03,25 (assumed),"[Oxidized] C=0.006, I=0.15(KNO3), ""mixed"" constants",E3bg,Uncertain,L40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH1,2.0,22,[Oxidized],E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH2,2.6,22,[Oxidized],E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH3,3.3,22,[Oxidized],E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH4,4.0,22,[Oxidized],E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH5,8.7,22,[Oxidized],E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3138,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH6,9.6,22,[Oxidized],E3b,Uncertain,P40,,,L-Glutathione,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3138,,AH -3139,CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,pKAH1,9.20,25,"I=0.16, ""mixed"" constant",E3b,Approximate,M19,,,"glutathione, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3139,,AH -3140,NCC(=O)O,pKAH2,10.3404,5,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,10.0478,15,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.7775,25,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.5277,35,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.2956,45,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.4176,5,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3980,10,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3795,15,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3640,20,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3508,25,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3404,30,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3318,35,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3212,45,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3194,50,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3194,55,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3971,10,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,10.1928,10,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3800,15,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,10.0493,15,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3640,20,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.9103,20,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3503,25,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.7796,25,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3394,30,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.6517,30,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3312,35,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.5300,35,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3266,40,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.4124,40,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3242,45,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.2988,45,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.3200,50,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.1887,50,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.405,10,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,10.205,10,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.366,20,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.913,20,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.350,25,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.778,25,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.338,30,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.647,30,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.318,40,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.406,40,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.313,45,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.292,45,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,10.264,5,I=0.01,E3bg,Approximate,D6,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.968,15,I=0.01,E3bg,Approximate,D6,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.66,25,I=0.01,E3bg,Approximate,D6,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.445,35,I=0.01,E3bg,Approximate,D6,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.214,45,I=0.01,E3bg,Approximate,D6,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,8.982,55,I=0.01,E3bg,Approximate,D6,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1(D2O),2.86,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01 M DCl in D2O as 1.70",E3bg,Approximate,L43,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2(D2O),10.28,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01 M DCl in D2O as 1.70",E3bg,Approximate,L43,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.47,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,L43,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.65,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,L43,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.38,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.76,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.41,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.75,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.27,0,C=0.018,E3dh,Approximate,B90,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,10.36,0,C=0.018,E3dh,Approximate,B90,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.29,20,C=0.018,E3dh,Approximate,B90,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.79,20,C=0.018,E3dh,Approximate,B90,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.78,25,Corrected from I=0.15(KNO3),E3bg,Approximate,T3,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.43,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.62,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.33,20,"C=0.05, concentration constants",E3bg,Approximate,G22,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.80,20,"C=0.05, concentration constants",E3bg,Approximate,G22,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.308,25,(m) I=0.1 to 2.75,E1b,Approximate,H32,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.745,25,(m) I=0.1 to 2.75,E1b,Approximate,H32,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.752,20,"In 99.6% D2O, deuterium gas electrode",E3d,Approximate,S27,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,10.379,20,"In 99.6% D2O, deuterium gas electrode",E3d,Approximate,S27,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.24,25,"I=0.11 (mainly NaClO4), concentration constant, -logf+ taken=0.10, C=0.05",O4,Approximate,H67,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1(D2O),2.78,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.33,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Approximate,M49,Thermodynamic quantities are derived from the results,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.62,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Approximate,M49,Thermodynamic quantities are derived from the results,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH1,2.31,25,"C=0.01, ""mixed"" constants",E3bh,Approximate,M49,Thermodynamic quantities are derived from the results,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3140,NCC(=O)O,pKAH2,9.69,25,"C=0.01, ""mixed"" constants",E3bh,Approximate,M49,Thermodynamic quantities are derived from the results,"- Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3140,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.685,25,"C=0.006-0.008, I=0.002-0.5 pK for anion formation","E3ah, D3, R4",Reliable,N19,,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH2,-1.92,<25,pK values for mono- and di-protonated species,O6,Uncertain,G30,,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH1,-4.33,<25,pK values for mono- and di-protonated species,O6,Uncertain,G30,,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH2,-2,25,Rate of hydrolysis in aq. HCl solutions,Kin,Very uncertain,E11,,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.60,25,Rate of hydrolysis in aq. HCl solutions,,,D8,,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.6816,5,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.6759,10,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.6726,15,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.6671,20,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.6698,25,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.6731,30,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.6779,35,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.6845,40,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.6945,45,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3141,CC(=O)NCC(=O)O,pKAH3,3.7063,50,I=0.017 to 0.2,E1a,Reliable,K31,Thermodynamic quantities are derived from the results,,"glycine, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3141,,AH -3142,C[C@H](N)C(=O)NCC(=O)O,pKAH1,3.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,- Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3142,,AH -3142,C[C@H](N)C(=O)NCC(=O)O,pKAH2,8.18,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,- Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3142,,AH -3142,C[C@H](N)C(=O)NCC(=O)O,pKAH2,8.21,25,C=0.02,E3bg,Approximate,P19,,- Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3142,,AH -3142,C[C@H](N)C(=O)NCC(=O)O,pKAH1,3.16,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,- Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3142,,AH -3142,C[C@H](N)C(=O)NCC(=O)O,pKAH2,7.78,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,- Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3142,,AH -3142,C[C@H](N)C(=O)NCC(=O)O,pKAH1,3.14,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,,- Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3142,,AH -3142,C[C@H](N)C(=O)NCC(=O)O,pKAH2,8.25,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,,- Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3142,,AH -3143,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,pKAH1,3.190,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,,,"glycine, alanylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3143,,AH -3143,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,pKAH2,8.150,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,,,"glycine, alanylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3143,,AH -3144,NC(=O)C[C@H](N)C(=O)NCC(=O)O,pKAH1,2.90,18,C=0.015,E3bg,Approximate,L10,,,"glycine, L-asparaginyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3144,,AH -3144,NC(=O)C[C@H](N)C(=O)NCC(=O)O,pKAH2,7.25,18,C=0.015,E3bg,Approximate,L10,,,"glycine, L-asparaginyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3144,,AH -3145,N[C@@H](CC(=O)O)C(=O)NCC(=O)O,pKAH1,2.10,,No details,,Uncertain,S47,,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3145,,AH -3145,N[C@@H](CC(=O)O)C(=O)NCC(=O)O,pKAH2,4.53,,No details,,Uncertain,S47,,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3145,,AH -3145,N[C@@H](CC(=O)O)C(=O)NCC(=O)O,pKAH3,9.07,,No details,,Uncertain,S47,,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3145,,AH -3146,O=C(O)CN(CCO)CCO,pKAH2,8.08,30,"C=0.002, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,C17,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3146,,AH -3146,O=C(O)CN(CCO)CCO,pKAH1,2.50,not_stated,"I=0.5(KNO3), concentration constants",E3bg,Uncertain,T12,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3146,,AH -3146,O=C(O)CN(CCO)CCO,pKAH2,8.11,not_stated,"I=0.5(KNO3), concentration constants",E3bg,Uncertain,T12,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3146,,AH -3148,CCCCNCC(=O)O,pKAH1,2.35,25,C=0.1,E3bh,Approximate,C41,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3148,,AH -3148,CCCCNCC(=O)O,pKAH2,10.25,25,C=0.1,E3bh,Approximate,C41,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3148,,AH -3148,CCCCNCC(=O)O,pKAH1,2.29,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3148,,AH -3148,CCCCNCC(=O)O,pKAH2,10.07,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3148,,AH -3149,O=C(O)CN=C1CCCC1,pKAH1,8.72,,,Polarogr.,,B102,,,"glycine, N-cyclopentylidene-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3149,,AH -3150,O=C(O)CN=C1CCCCC1,pKAH1,9.48,,,Polarogr.,,B102,,,"glycine, N-cyclohexylidene-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3150,,AH -3153,CCN(CC)CC(=O)O,pKAH1,2.04,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Uncertain,B20,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3153,,AH -3153,CCN(CC)CC(=O)O,pKAH2,10.47,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3153,,AH -3154,CN(C)CC(=O)O,pKAH2,10.3371,5,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3154,CN(C)CC(=O)O,pKAH2,10.1317,15,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3154,CN(C)CC(=O)O,pKAH2,9.9400,25,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3154,CN(C)CC(=O)O,pKAH2,9.7583,35,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3154,CN(C)CC(=O)O,pKAH2,9.5803,45,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3154,CN(C)CC(=O)O,pKAH2,9.868,25,I=0.013,E3bg,Approximate,D6,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3154,CN(C)CC(=O)O,pKAH2,9.80,25,"I=0.15, ""mixed"" constant",E3dg,Approximate,L39,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3154,CN(C)CC(=O)O,pKAH1,2.08,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Uncertain,B20,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3154,CN(C)CC(=O)O,pKAH2,9.80,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3154,CN(C)CC(=O)O,pKAH1,1.94,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",,,D8,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3154,,AH -3155,CN(C)CC(=O)NCC(=O)O,pKAH1,3.11,25,"C=0.01, as hydrochloride",E3bg,Approximate,D11,,,"glycine, N,N-dimethylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3155,,AH -3155,CN(C)CC(=O)NCC(=O)O,pKAH2,8.09,25,"C=0.01, as hydrochloride",E3bg,Approximate,D11,,,"glycine, N,N-dimethylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3155,,AH -3156,CC(C)C[C@@H](C(=O)NCC(=O)O)N(C)C,pKAH2,7.78,25,I=0.25,,,D8,,,"glycine, N,N-dimethyl-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3156,,AH -3157,CCNCC(=O)O,pKAH1,2.34,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3157,,AH -3157,CCNCC(=O)O,pKAH2,10.23,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3157,,AH -3157,CCNCC(=O)O,pKAH1,2.30,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3157,,AH -3157,CCNCC(=O)O,pKAH2,10.10,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3157,,AH -3158,NC(=O)CC[C@H](N)C(=O)NCC(=O)O,pKAH1,3.15,25,"C=approx. 0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,"glycine, glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3158,,AH -3158,NC(=O)CC[C@H](N)C(=O)NCC(=O)O,pKAH2,7.52,25,"C=approx. 0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,"glycine, glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3158,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1574,5,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1495,10,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1444,15,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1409,20,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1397,25,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1410,30,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1420,35,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1459,40,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1519,45,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.1599,50,(m) I=0.01 to 0.10,E1a,Reliable,K29,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.201,1,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.944,1,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.166,12.5,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.594,12.5,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.148,25,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.252,25,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.148,37.5,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,7.948,37.5,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.148,50,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,7.668,50,I=0.02 to 0.05,E1a,Reliable,S57,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.083,25,"C=0.006.0.008, I=0.002.0.5","E3ah, D3, R4",Reliable,N19,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.265,25,"C=0.006.0.008, I=0.002.0.5","E3ah, D3, R4",Reliable,N19,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.27,25,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.33,25,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.19,30,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.16,30,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.20,35,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.04,35,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.21,40,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,7.92,40,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2(D2O),8.76,25,"In D2O, I=0.11, ""mixed"" constant, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,L43,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.18,25,"I=0.11, ""mixed"" constant",E3bg,Approximate,L43,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.09,20,C=0.005,E3bg,Approximate,D36,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.40,20,C=0.005,E3bg,Approximate,D36,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,2.97,0,C=0.018,E3dh,Approximate,B90,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.84,0,C=0.018,E3dh,Approximate,B90,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.01,20,C=0.018,E3dh,Approximate,B90,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.30,20,C=0.018,E3dh,Approximate,B90,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.22,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.17,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.12,25,"I=0.1(KNO3), ""mixed"" constant",E3dg,Approximate,L34,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.13,0,C=0.01,E3dh,Approximate,G53,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.89,0,C=0.01,E3dh,Approximate,G53,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.09,25,C=0.01,E3dh,Approximate,G53,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.20,25,C=0.01,E3dh,Approximate,G53,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.19,20,"C=0.05, concentration constants",E3bg,Approximate,G22,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.23,20,"C=0.05, concentration constants",E3bg,Approximate,G22,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.19,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.13,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH1,3.29,20,I=0.0005 to 0.0045,E3bg,Uncertain,K55,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.46,20,I=0.0005 to 0.0045,E3bg,Approximate,K55,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.15,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3159,NCC(=O)NCC(=O)O,pKAH2,8.25,25,C=0.02,E3bg,Approximate,P19,Thermodynamic quantities are derived from the results,"- Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3159,,AH -3160,C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)O,pKAH1,3.30,,No details,,,S47,,,"glycine, glycylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3160,,AH -3160,C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)O,pKAH2,7.93,,No details,,,S47,,,"glycine, glycylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3160,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.225,25,"(m) I=0.006 to 0.009 (K1), 0.007 to 0.024 (K2)","E1ch, R4",Reliable,E33,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.090,25,"(m) I=0.006 to 0.009 (K1), 0.007 to 0.024 (K2)","E1ch, R4",Reliable,E33,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.75,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,L43,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.58,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,L43,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.28,25,"I=0.11, “mixed” constants",E3bg,Approximate,L43,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.00,25,"I=0.11, “mixed” constants",E3bg,Approximate,L43,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.21,20,C=0.005,E3bg,Approximate,D37,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.23,20,C=0.005,E3bg,Approximate,D37,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.256,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.069,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.183,20,C=0.03,E3bh,Approximate,T9,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.120,20,C=0.03,E3bh,Approximate,T9,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.02,25,"I=0.15(KNO3), ""mixed"" constant",E3dg,Approximate,L34,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.19,20,"C=0.05, concentration constants",E3bg,Approximate,G22,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.11,20,"C=0.05, concentration constants",E3bg,Approximate,G22,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.01,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3161,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.06,25,C=0.02,E3bg,Approximate,P19,,"- Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3161,,AH -3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,pKAH2,7.95,25,"I=0.15(KNO3), ""mixed"" constant",E3dg,Approximate,L34,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3162,,AH -3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.11,20,"C=0.025, concentration constant",E3bg,Approximate,G22,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3162,,AH -3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,pKAH2,8.06,20,"C=0.025, concentration constant",E3bg,Approximate,G22,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3162,,AH -3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,pKAH2,7.99,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3162,,AH -3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.05,not_stated,"I=0.16(KNO3), ""mixed"" constant",E3b,Uncertain,S80,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3162,,AH -3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,pKAH2,7.75,not_stated,"I=0.16(KNO3), ""mixed"" constant",E3b,Uncertain,S80,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3162,,AH -3163,NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O,pKAH1,3.23,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, glycylseryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3163,,AH -3163,NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O,pKAH2,7.99,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, glycylseryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3163,,AH -3166,CC(C)CNCC(=O)O,pKAH1,2.35,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C10,,,"glycine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3166,,AH -3166,CC(C)CNCC(=O)O,pKAH2,10.12,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C10,,,"glycine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3166,,AH -3167,CC(C)NCC(=O)O,pKAH1,2.36,25,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3167,,AH -3167,CC(C)NCC(=O)O,pKAH2,10.06,25,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3167,,AH -3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,pKAH1,3.25,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3168,,AH -3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,pKAH2,8.28,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3168,,AH -3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,pKAH2,8.00,25,C=0.02,E3bg,Approximate,P19,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3168,,AH -3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,pKAH1,3.19,25,C=0.2 pH of half-neutralization,E3dg,Uncertain,J12,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3168,,AH -3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,pKAH1,3.15,25,"C=0.003, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3168,,AH -3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,pKAH2,7.65,25,"C=0.003, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3168,,AH -3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,pKAH1,3.15,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3168,,AH -3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,pKAH2,8.13,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3168,,AH -3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,pKAH1,3.28,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3169,,AH -3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,pKAH2,7.97,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3169,,AH -3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,pKAH2,7.70,25,C=0.02,E3bg,Approximate,P19,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3169,,AH -3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,pKAH1,3.27,25,C=0.2,E3dg,Uncertain,J12,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3169,,AH -3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,pKAH1,3.13,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3173,,AH -3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,pKAH2,7.62,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3173,,AH -3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,pKAH1,3.11,0,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3173,,AH -3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,pKAH2,8.41,0,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3173,,AH -3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,pKAH1,3.07,25,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3173,,AH -3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,pKAH2,7.74,25,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3173,,AH -3174,O=C(O)CNC(=O)[C@@H]1CCCN1,pKAH1,3.19,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-prolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3174,,AH -3174,O=C(O)CNC(=O)[C@@H]1CCCN1,pKAH2,8.97,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-prolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3174,,AH -3175,CCCNCC(=O)O,pKAH1,2.35,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3175,,AH -3175,CCCNCC(=O)O,pKAH2,10.19,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3175,,AH -3175,CCCNCC(=O)O,pKAH1,2.28,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3175,,AH -3175,CCCNCC(=O)O,pKAH2,10.03,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3175,,AH -3177,N[C@@H](CO)C(=O)NCC(=O)O,pKAH1,3.10,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, seryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3177,,AH -3177,N[C@@H](CO)C(=O)NCC(=O)O,pKAH2,7.33,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, seryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3177,,AH -3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,pKAH1,3.10,20,"C=0.005, concentration constants",E3bg,Approximate,G22,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3178,,AH -3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,pKAH2,8.02,20,"C=0.005, concentration constants",E3bg,Approximate,G22,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3178,,AH -3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,pKAH1,3.05,not_stated,"C=0.005, concentration constants",E3b,Uncertain,S80,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3178,,AH -3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,pKAH2,7.70,not_stated,"C=0.005, concentration constants",E3b,Uncertain,S80,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3178,,AH -3179,CC(C)[C@H](N)C(=O)NCC(=O)O,pKAH1,3.23,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3179,,AH -3179,CC(C)[C@H](N)C(=O)NCC(=O)O,pKAH2,8.00,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3179,,AH -3179,CC(C)[C@H](N)C(=O)NCC(=O)O,pKAH2,8.02,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3179,,AH -3179,CC(C)[C@H](N)C(=O)NCC(=O)O,pKAH1,3.23,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3179,,AH -3179,CC(C)[C@H](N)C(=O)NCC(=O)O,pKAH2,7.53,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3179,,AH -3180,NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1,pKAH1,6.72,,No details,E3b,Uncertain,M38,,,"Glycine amide, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3180,,AH -3181,CCOC(=O)CN,pKAH1,7.83,20,C=0.025,E3bg,Approximate,G22,,,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3181,,AH -3181,CCOC(=O)CN,pKAH1,7.64,25,"C=0.05, as hydrochloride",E3bh,Approximate,E24,,,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3181,,AH -3181,CCOC(=O)CN,pKAH1,7.655,,No details,,Uncertain,S47,,,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3181,,AH -3182,COC(=O)CN,pKAH1,7.73,20.1,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3182,,AH -3182,COC(=O)CN,pKAH1,7.59,25,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3182,,AH -3182,COC(=O)CN,pKAH1,7.44,30,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3182,,AH -3186,CCOC(=O)CNC(=O)CN,pKAH1,7.75,25,"C=0.01, as hydrochloride",E3bg,Approximate,D11,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3186,,AH -3186,CCOC(=O)CNC(=O)CN,pKAH1,7.68,25.2,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3186,,AH -3186,CCOC(=O)CNC(=O)CN,pKAH1,7.710,25,"C=0.006.0.008, I=0.008 to 0.5","E3ah, D3, R4",Approximate,N19,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3186,,AH -3186,CCOC(=O)CNC(=O)CN,pKAH1,7.92,20,C=0.025,E3bg,Approximate,G22,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3186,,AH -3186,CCOC(=O)CNC(=O)CN,pKAH1,7.76,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3186,,AH -3187,CCOC(=O)CNC(=O)CNC(=O)CN,pKAH1,7.91,20,C=0.025,E3bg,Approximate,G22,,,"Glycine, glycylglycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3187,,AH -3188,CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CN,pKAH1,7.81,20,C=0.025,E3bg,Approximate,G22,,,"Glycine, glycylglycylglycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3188,,AH -3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,pKAH1,2.64,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3194,,AH -3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,pKAH2,7.04,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3194,,AH -3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,pKAH3,9.49,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3194,,AH -3202,Cn1cnc(C[C@H](N)C(=O)O)c1,pKAH1,~2,not_stated,"I=0.1 (KCl), ""mixed"" constants",E,Uncertain,C50,,,"histidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3202,,AH -3202,Cn1cnc(C[C@H](N)C(=O)O)c1,pKAH2,6.58,not_stated,"I=0.1 (KCl), ""mixed"" constants",E,Uncertain,C50,,,"histidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3202,,AH -3202,Cn1cnc(C[C@H](N)C(=O)O)c1,pKAH3,8.60,not_stated,"I=0.1 (KCl), ""mixed"" constants",E,Uncertain,C50,,,"histidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3202,,AH -3206,N[C@@H](CCS)C(=O)O,pKAH1,2.222,25,"C=0.015, ""mixed"" constants",E3bg,Approximate,R40,,,Homocysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3206,,AH -3206,N[C@@H](CCS)C(=O)O,pKAH2,8.87,25,"C=0.015, ""mixed"" constants",E3bg,Approximate,R40,,,Homocysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3206,,AH -3206,N[C@@H](CCS)C(=O)O,pKAH3,10.86,25,"C=0.015, ""mixed"" constants",E3bg,Approximate,R40,,,Homocysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3206,,AH -3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,pKAH1,1.593,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Uncertain,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3207,,AH -3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,pKAH2,2.537,25 (assumed),"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Approximate,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3207,,AH -3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,pKAH3,8.523,25 (assumed),"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Approximate,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3207,,AH -3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,pKAH4,9.437,25 (assumed),"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Approximate,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3207,,AH -3210,O=C(O)CCCc1c[nH]cn1,pKAH1,4.26,26,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3210,,AH -3210,O=C(O)CCCc1c[nH]cn1,pKAH2,7.62,26,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3210,,AH -3210,O=C(O)CCCc1c[nH]cn1,pKAH1,4.43,60,"I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3210,,AH -3210,O=C(O)CCCc1c[nH]cn1,pKAH2,7.0,60,"I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3210,,AH -3211,NC(=O)[C@@H](N)CC(=O)O,pKAH2,7.95,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Isoasparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3211,,AH -3211,NC(=O)[C@@H](N)CC(=O)O,pKAH1,2.97,,"C~0.05, “mixed” constant",E3bh,Uncertain,M35,,,Isoasparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3211,,AH -3211,NC(=O)[C@@H](N)CC(=O)O,pKAH2,8.02,,"C~0.05, “mixed” constant",E3bh,Uncertain,M35,,,Isoasparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3211,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH1,2.365,1,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH2,10.460,1,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH1,2.338,12.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH2,10.100,12.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH1,2.318,25,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH2,9.758,25,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH1,2.317,37.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH2,9.439,37.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH1,2.332,50,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH2,9.157,50,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH1,2.30,25,C=0.04,E3bh,Approximate,K34,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3214,CC[C@H](C)[C@H](N)C(=O)O,pKAH2,9.74,25,C=0.04,E3bh,Approximate,K34,,- For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3214,,AH -3215,CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,pKAH1,8.00,25,C=0.02,E3bg,Approximate,P19,,,"isoleucine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3215,,AH -3216,NCC(O)C(=O)O,pKAH1,2.72,25,C=0.04,E3bh,Approximate,E25,,,Isoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3216,,AH -3216,NCC(O)C(=O)O,pKAH2,9.33,25,C=0.04,E3bh,Approximate,E25,,,Isoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3216,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH1,2.383,1,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH2,10.454,1,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH1,2.348,12.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH2,10.095,12.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH1,2.328,25,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH2,9.744,25,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH1,2.327,37.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH2,9.434,37.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH1,2.333,50,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH2,9.142,50,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH1,2.39,25,I=0.005,E3bg,Approximate,D10,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH2,9.74,25,I=0.005,E3bg,Approximate,D10,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH1,9.68,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3218,CC(C)C[C@H](N)C(=O)O,pKAH1,9.74,25,C=0.01,E3b,Approximate,D25,,- For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3218,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1532,5,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1586,10,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1633,15,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1688,20,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1800,25,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1897,30,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.1998,35,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.2120,40,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.2258,45,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.2412,50,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.10,20,C=0.005,E3bg,Approximate,D36,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH2,8.41,20,C=0.005,E3bg,Approximate,D36,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.18,,No details,,,S47,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH2,8.29,,No details,,,S47,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,pKAH2,8.17,,C=0.02,E3bg,Approximate,P19,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3219,,AH -3221,CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,pKAH1,3.08,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"L-Leucine, L-seryl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3221,,AH -3221,CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,pKAH2,7.45,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"L-Leucine, L-seryl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3221,,AH -3222,CC(C[C@H](N)C(=O)O)C(F)(F)F,pKAH1,2.045,25,I=0.04,E1cg,Approximate,W5,,,"leucine, 5,5,5-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3222,,AH -3222,CC(C[C@H](N)C(=O)O)C(F)(F)F,pKAH2,8.947,25 (assumed),I=0.04,E1cg,Reliable,W5,,,"leucine, 5,5,5-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3222,,AH -3223,CC(C)C[C@H](N)C(N)=O,pKAH1,7.80,25,I=0.01,E3bg,Approximate,D10,,- Other measurement: C19,Leucine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3223,,AH -3224,CCOC(=O)[C@@H](N)CC(C)C,pKAH1,7.57,25,"C=0.022, as hydrochloride",E3bh,Approximate,E5,,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3224,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH2,10.26,0,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH3,11.83,0,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH2,9.95,10,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH3,11.46,10,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH2,9.53,25,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH3,10.94,25,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH2,9.26,35,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH3,10.63,35,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH1,2.12,20,"C=0.01, as dihydrochloride",E3bg,Uncertain,A14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH2,9.24,20 (assumed),"C=0.01, as dihydrochloride",E3bg,Approximate,A14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH3,10.78,20 (assumed),"C=0.01, as dihydrochloride",E3bg,Approximate,A14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH1,2.16,,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH2,9.18,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH3,10.79,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH1,2.15,25 (assumed),D-isomer,E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH2,9.16,25 (assumed),D-isomer,E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH3,10.81,25 (assumed),D-isomer,E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH1,2.18,25,"C=0.04, as dihydrochloride, ""mixed"" constant",E3bh,Approximate,S14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH2,8.95,25,"C=0.04, as dihydrochloride, ""mixed"" constant",E3bh,Approximate,S14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH3,10.53,25,"C=0.04, as dihydrochloride, ""mixed"" constant",E3bh,Approximate,S14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH1,2.18,25,No details,,,C43,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH2,8.95,25,No details,,,C43,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3226,NCCCC[C@H](N)C(=O)O,pKAH3,10.53,25,No details,,,C43,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3226,,AH -3228,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH1,3.01,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"lysine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3228,,AH -3228,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH2,7.53,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"lysine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3228,,AH -3228,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH3,10.05,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"lysine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3228,,AH -3228,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH4,11.01,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"lysine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3228,,AH -3228,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH1,1.95,25,"C=0.01, ""mixed"" constants, overlap correction not applied",E3dh,Uncertain,G53,,,"lysine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3228,,AH -3228,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH2,8.17,25,"C=0.01, ""mixed"" constants, overlap correction not applied",E3dh,Uncertain,G53,,,"lysine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3228,,AH -3228,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH3,9.45,25,"C=0.01, ""mixed"" constants, overlap correction not applied",E3dh,Uncertain,G53,,,"lysine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3228,,AH -3228,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH4,10.63,25,"C=0.01, ""mixed"" constants, overlap correction not applied",E3dh,Uncertain,G53,,,"lysine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3228,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH1,3.08,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants, correction for overlapping pKs uncertain",E3bg,Approximate,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH2,7.34,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants, correction for overlapping pKs uncertain",E3bg,Approximate,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH3,9.80,25 (assumed),"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants, correction for overlapping pKs uncertain",E3bg,Uncertain,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH4,10.54,25 (assumed),"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants, correction for overlapping pKs uncertain",E3bg,Uncertain,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH5,11.32,25 (assumed),"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants, correction for overlapping pKs uncertain",E3bg,Uncertain,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH1,2.94,25 (assumed),LDD configuration,E3bg,Uncertain,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH2,7.15,25 (assumed),LDD configuration,E3bg,Uncertain,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH3,9.60,25 (assumed),LDD configuration,E3bg,Uncertain,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH4,10.38,25 (assumed),LDD configuration,E3bg,Uncertain,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3229,NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,pKAH5,11.09,25 (assumed),LDD configuration,E3bg,Uncertain,E22,,,"lysine, lysyl-lysyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3229,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH2,9.10,25,"I=0.15, ""mixed"" constant",E3bg,Approximate,L41,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH1,2.17,20,I=0.15,E3bg,Approximate,H38,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH2,9.20,20,I=0.15,E3bg,Approximate,H38,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH1,2.22,25,C=0.04,E3bh,Approximate,E25,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH2,9.27,25,C=0.04,E3bh,Approximate,E25,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH1,2.17,20,C=0.01,E3bg,Uncertain,A12,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH2,9.37,20,C=0.01,E3bg,Approximate,A12,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH1,2.13,10,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH2,9.73,10,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH1,2.125,25,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH2,9.28,25,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH1,2.125,30,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH2,9.15,30,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH1,2.12,40,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3230,CSCC[C@H](N)C(=O)O,pKAH2,8.92,40,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3230,,AH -3231,CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O,pKAH1,3.2,,,,,B98,,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3231,,AH -3231,CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O,pKAH2,7.5,,,,,B98,,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3231,,AH -3232,CSCC[C@H](N)C(N)=O,pKAH1,7.53,,"I=0.2, “mixed” constant",E3bg,Uncertain,C19,,,Methionine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3232,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH1,2.394,1,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH2,10.546,1,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH1,2.356,12.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH2,10.190,12.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH1,2.335,25,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH2,9.834,25,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH1,2.324,37.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH2,9.513,37.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH1,2.328,50,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH2,9.224,50,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH1,2.33,25,C=0.04,E3bh,Approximate,K34,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH2,9.82,25,C=0.04,E3bh,Approximate,K34,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH1,2.24,20,C=0.0013,E3bg,Uncertain,A12,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3236,CCCC[C@H](N)C(=O)O,pKAH2,9.97,20,C=0.0013,E3bg,Approximate,A12,,- For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3236,,AH -3237,N[C@@H](CCCC(F)(F)F)C(=O)O,pKAH1,2.16,25,I=0.02 to 0.03,E1cg,Approximate,W5,,,"Norleucine, 6,6,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3237,,AH -3237,N[C@@H](CCCC(F)(F)F)C(=O)O,pKAH2,9.463,25,I=0.02 to 0.03,E1cg,Reliable,W5,,,"Norleucine, 6,6,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3237,,AH -3238,CCC[C@H](N)C(=O)O,pKAH1,2.376,1,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH2,10.508,1,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH1,2.340,12.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH2,10.154,12.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH1,2.318,25,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH2,9.808,25,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH1,2.309,37.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH2,9.490,37.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH1,2.313,50,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH2,9.198,50,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH1,2.30,25,"For calculation of thermodynamic quantities from these results, C=0.04 see ref. C45",E3bh,Approximate,S12,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3238,CCC[C@H](N)C(=O)O,pKAH2,9.78,25,"For calculation of thermodynamic quantities from these results, C=0.04 see ref. C45",E3bh,Approximate,S12,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3238,,AH -3239,N[C@@H](CCC(F)(F)F)C(=O)O,pKAH1,2.04,25,I=0.05,E1cg,Approximate,W5,,,"5,5,5-trifluoro- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3239,,AH -3239,N[C@@H](CCC(F)(F)F)C(=O)O,pKAH2,8.916,25,I=0.05,E1cg,Reliable,W5,,,"5,5,5-trifluoro- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3239,,AH -3241,NCCC[C@H](N)C(=O)O,pKAH1,1.705,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E1a,Reliable,B26,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3241,,AH -3241,NCCC[C@H](N)C(=O)O,pKAH2,8.690,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E1a,Reliable,B26,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3241,,AH -3241,NCCC[C@H](N)C(=O)O,pKAH3,10.755,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E1a,Reliable,B26,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3241,,AH -3241,NCCC[C@H](N)C(=O)O,pKAH2,8.66,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3241,,AH -3241,NCCC[C@H](N)C(=O)O,pKAH3,10.79,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3241,,AH -3241,NCCC[C@H](N)C(=O)O,pKAH1,1.94,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E3bh,Approximate,S15,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3241,,AH -3241,NCCC[C@H](N)C(=O)O,pKAH2,8.65,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E3bh,Approximate,S15,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3241,,AH -3241,NCCC[C@H](N)C(=O)O,pKAH3,10.76,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E3bh,Approximate,S15,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3241,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH2,9.18,25,"I=0.05 to 0.20, C=4x10-3","E3bg, R4",Approximate,A60,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH1,2.58,25,"I=0.05 to 0.20, C=4x10-3",E3bh,Uncertain,M51,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH2,9.24,25,"I=0.05 to 0.20, C=4x10-3",E3bh,Approximate,M51,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH1,2.01,20,C=0.01,E3bg,Uncertain,A12,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH2,9.34,20,C=0.01,E3bg,Approximate,A12,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH1,2.16,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH2,9.15,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH2,9.13,25,Insufficient details,E3dg,Uncertain,L37,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH1,2.02,25,"I=0.11 (mainly NaClO4), concentration constant, -log f+/- taken = 0.10, C=0.05",O4,Approximate,H67,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3242,N[C@@H](Cc1ccccc1)C(=O)O,pKAH(D2O),2.56,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3242,,AH -3243,N[C@@H](Cc1ccccc1Cl)C(=O)O,pKAH1,2.23,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,N22,,,"phenylalanine, o-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3243,,AH -3243,N[C@@H](Cc1ccccc1Cl)C(=O)O,pKAH2,8.94,24.4 (assumed),"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,"phenylalanine, o-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3243,,AH -3244,N[C@@H](Cc1cccc(Cl)c1)C(=O)O,pKAH1,2.17,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,N22,,,"phenylalanine, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3244,,AH -3244,N[C@@H](Cc1cccc(Cl)c1)C(=O)O,pKAH2,8.91,24.4 (assumed),"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,"phenylalanine, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3244,,AH -3245,N[C@@H](Cc1ccc(Cl)cc1)C(=O)O,pKAH1,2.08,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,N22,,,"phenylalanine, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3245,,AH -3245,N[C@@H](Cc1ccc(Cl)cc1)C(=O)O,pKAH2,8.96,24.4 (assumed),"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,"phenylalanine, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3245,,AH -3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,pKAH1,2.32,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3246,,AH -3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,pKAH2,8.72,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3246,,AH -3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,pKAH3,9.96,25 (assumed),C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3246,,AH -3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,pKAH4,11.79,25 (assumed),C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3246,,AH -3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,pKAH2,9.19,,No details,,Uncertain,S71,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3246,,AH -3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,pKAH3,10.24,,No details,,Uncertain,S71,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3246,,AH -3247,N[C@@H](Cc1ccccc1F)C(=O)O,pKAH1,2.12,24+1,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,B55,,,"phenylalanine, o-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3247,,AH -3247,N[C@@H](Cc1ccccc1F)C(=O)O,pKAH2,9.01,24+1,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B55,,,"phenylalanine, o-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3247,,AH -3248,N[C@@H](Cc1cccc(F)c1)C(=O)O,pKAH1,2.1,24+1,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,B55,,,"phenylalanine, m-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3248,,AH -3248,N[C@@H](Cc1cccc(F)c1)C(=O)O,pKAH2,8.98,24+1,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B55,,,"phenylalanine, m-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3248,,AH -3249,N[C@@H](Cc1ccc(F)cc1)C(=O)O,pKAH1,2.13,24+1,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,B55,,,"phenylalanine, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3249,,AH -3249,N[C@@H](Cc1ccc(F)cc1)C(=O)O,pKAH2,9.05,24+1,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B55,,,"phenylalanine, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3249,,AH -3250,COc1ccc(C[C@H](N)C(=O)O)c(F)c1,pKAH1,2.12,23,I=0.1(NaCl),E3bg,Uncertain,B56,,,"phenylalanine, 2-fluoro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3250,,AH -3250,COc1ccc(C[C@H](N)C(=O)O)c(F)c1,pKAH2,9.03,23,I=0.1(NaCl),E3bg,Uncertain,B56,,,"phenylalanine, 2-fluoro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3250,,AH -3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,pKAH1,3.12,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3251,,AH -3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,pKAH2,8.17,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3251,,AH -3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,pKAH2,8.32,25,C=0.02,E3bg,Approximate,P19,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3251,,AH -3252,C[C@](N)(Cc1ccccc1)C(=O)O,pKAH1,9.57,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3252,,AH -3253,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,pKAH2,9.12,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3253,,AH -3253,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,pKAH3,10.61,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3253,,AH -3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,pKAH1,1.99,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Uncertain,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3254,,AH -3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,pKAH2,8.64,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Approximate,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3254,,AH -3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,pKAH3,10.26,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Approximate,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3254,,AH -3255,NC(=O)[C@@H](N)Cc1ccccc1,pKAH1,7.22,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,Phenylalanine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3255,,AH -3255,NC(=O)[C@@H](N)Cc1ccccc1,pKAH1,7.45,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Phenylalanine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3255,,AH -3259,COC(=O)C(N)Cc1ccccc1,pKAH1,7.00,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,DL-Phenylalanine methyl ester,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3259,,AH -3261,O=P(O)(O)CCCNc1ccccc1,pKAH1,2.10,,No details given,,Uncertain,R37,,,Phenylamino-n-propylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3261,,AH -3261,O=P(O)(O)CCCNc1ccccc1,pKAH2,4.25,,No details given,,Uncertain,R37,,,Phenylamino-n-propylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3261,,AH -3261,O=P(O)(O)CCCNc1ccccc1,pKAH3,7.15,,No details given,,Uncertain,R37,,,Phenylamino-n-propylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3261,,AH -3262,NC(C(=O)O)c1ccccc1,pKAH1,1.83,25,C=4x10-4,O6,Approximate,S41,,,Phenylglycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3262,,AH -3262,NC(C(=O)O)c1ccccc1,pKAH2,4.39,25,C=0.005,E3bg,Approximate,S41,,,Phenylglycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3262,,AH -3283,N[C@@H](COP(=O)(O)O)C(=O)O,pKAH1,2.08,25,"C I=0.007, I=0.15, ""mixed"" constants",E3bg,Approximate,O8,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3283,,AH -3283,N[C@@H](COP(=O)(O)O)C(=O)O,pKAH2,5.65,25,"C I=0.007, I=0.15, ""mixed"" constants",E3bg,Approximate,O8,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3283,,AH -3283,N[C@@H](COP(=O)(O)O)C(=O)O,pKAH3,9.74,25,"C I=0.007, I=0.15, ""mixed"" constants",E3bg,Approximate,O8,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3283,,AH -3283,N[C@@H](COP(=O)(O)O)C(=O)O,pKAH2,5.67,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3283,,AH -3283,N[C@@H](COP(=O)(O)O)C(=O)O,pKAH3,9.69,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3283,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH1,2.011,1,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH2,11.296,1,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH1,1.964,12.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH2,10.972,12.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH1,1.952,25,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH2,10.640,25,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH1,1.950,37.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH2,10.342,37.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH1,1.958,50,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH2,10.064,50,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH1,1.90,20,C=0.01,E3bg,Uncertain,A12,Thermodynamic quantities are derived from the results,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3287,O=C(O)[C@@H]1CCCN1,pKAH2,10.71,20,C=0.01,E3bg,Approximate,A12,Thermodynamic quantities are derived from the results,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3287,,AH -3288,C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,pKAH1,3.04,25,"c approx. 0.03, ""mixed"" constant",E3bh,Uncertain,M35,,,"L-Proline, D-alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3288,,AH -3288,C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,pKAH2,8.38,25,"c approx. 0.03, ""mixed"" constant",E3bh,Uncertain,M35,,,"L-Proline, D-alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3288,,AH -3289,NCC(=O)N1CCC[C@H]1C(=O)O,pKAH2,8.69,25,Insufficient details,E3bg,Approximate,D11,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3289,,AH -3289,NCC(=O)N1CCC[C@H]1C(=O)O,pKAH1,2.81,25,C=0.01,E3dh,Approximate,G53,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3289,,AH -3289,NCC(=O)N1CCC[C@H]1C(=O)O,pKAH2,8.65,25,C=0.01,E3dh,Approximate,G53,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3289,,AH -3289,NCC(=O)N1CCC[C@H]1C(=O)O,pKAH1,2.97,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3289,,AH -3289,NCC(=O)N1CCC[C@H]1C(=O)O,pKAH2,8.48,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3289,,AH -3289,NCC(=O)N1CCC[C@H]1C(=O)O,pKAH2,8.50,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3289,,AH -3289,NCC(=O)N1CCC[C@H]1C(=O)O,pKAH1,2.84,25,Insufficient details,E3bh,Uncertain,M35,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3289,,AH -3289,NCC(=O)N1CCC[C@H]1C(=O)O,pKAH2,8.53,25,Insufficient details,E3bh,Uncertain,M35,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3289,,AH -3291,CNCC(=O)O,pKAH2,10.7120,5,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH2,10.4462,15,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH2,10.2000,25,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH2,9.9704,35,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH2,9.7551,45,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH1,2.21,25,I=0.01 to 0.02,E3bg,Approximate,D10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH2,10.12,25,I=0.01 to 0.02,E3bg,Approximate,D10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH2,10.11,25,I=0.017,E3bg,Approximate,D6,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH1,2.35,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH2,10.18,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH1,2.24,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3291,CNCC(=O)O,pKAH2,10.01,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3291,,AH -3292,CN(CC(=O)O)C(=O)CN,pKAH2,8.80,25,C=0.01,E3bg,Approximate,D11,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3292,,AH -3292,CN(CC(=O)O)C(=O)CN,pKAH1,2.98,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3292,,AH -3292,CN(CC(=O)O)C(=O)CN,pKAH2,8.57,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3292,,AH -3292,CN(CC(=O)O)C(=O)CN,pKAH2,8.59,25,"I=0.16(KNO3) ""mixed"" constant",E3bg,Approximate,M18,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3292,,AH -3292,CN(CC(=O)O)C(=O)CN,pKAH1,2.76,25,C=0.05,E3bh,Approximate,L28,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3292,,AH -3292,CN(CC(=O)O)C(=O)CN,pKAH2,8.61,25,C=0.05,E3bh,Approximate,L28,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3292,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.296,1,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.880,1,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.232,12.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.542,12.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.186,25,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.208,25,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.154,37.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,8.904,37.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.132,50,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,8.628,50,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.25,20,"I=0.15, concentration constant",E3bg,Approximate,H38,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.01,20,"I=0.15, concentration constant",E3bg,Approximate,H38,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.15,25,C=0.04,E3bh,Approximate,K34,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.21,25,C=0.04,E3bh,Approximate,K34,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.17,20,C=0.01,E3bg,Uncertain,A12,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.27,20,C=0.01,E3bg,Approximate,A12,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.27,10,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.57,10,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.23,19.5,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.35,19.5,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.21,25,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.15,25,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.19,30,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.02,30,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.17,40,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,8.78,40,I=0.05,E3bg,Approximate,P14,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH1,2.12,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Uncertain,F25,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3294,N[C@@H](CO)C(=O)O,pKAH2,9.02,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,- Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3294,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,3.0066,5,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.9965,10,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.9889,15,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.9831,20,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.9808,25,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.9789,30,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.9787,35,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.9805,40,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.9863,45,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.9924,50,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH2,8.38,25,C=0.02,E3bg,Approximate,P19,,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH1,2.92,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3295,NCC(=O)N[C@@H](CO)C(=O)O,pKAH2,8.10,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3295,,AH -3296,NC(=O)[C@@H](N)CO,pKAH1,7.30,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Serine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3296,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.200,1,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,9.748,1,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.132,12.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,9.420,12.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.088,25,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,9.100,25,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.070,37.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,8.812,37.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.055,50,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,8.548,50,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.17,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,9.00,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.10,25,"I=0.11 (mainly NaClO4), concentration constant, -log+/- taken=0.10, C=0.05",O4,Approximate,H67,,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3298,C[C@@H](O)[C@H](N)C(=O)O,pKAH1(D2O),2.59,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,,- Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3298,,AH -3300,N[C@H](C(=O)O)[C@H](O)C(F)(F)F,pKAH1,1.55,25,I=0.03 to 0.06,E1cg,Approximate,W5,,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3300,,AH -3300,N[C@H](C(=O)O)[C@H](O)C(F)(F)F,pKAH3,12.65,25,I=0.03 to 0.06,E1cg,Approximate,W5,,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3300,,AH -3300,N[C@H](C(=O)O)[C@H](O)C(F)(F)F,pKAH2,7.781,25 (assumed),I=0.03 to 0.06,E1cg,Reliable,W5,,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3300,,AH -3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH1,2.43,25,C=0.025,E3bh,Approximate,S13,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3301,,AH -3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,9.44,25,C=0.025,E3bh,Approximate,S13,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3301,,AH -3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH1,2.4,26,C=0.013,E3bg,Uncertain,R4,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3301,,AH -3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,9.4,26,C=0.013,E3bg,Uncertain,R4,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3301,,AH -3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH1,2.18,20,C=0.005,E3bg,Uncertain,A12,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3301,,AH -3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,9.57,20,C=0.005,E3bg,Approximate,A12,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3301,,AH -3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH1,2.266,,No details,,,S47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3301,,AH -3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,9.372,,No details,,,S47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3301,,AH -3302,NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH1,8.06,25,C=0.004,E3bg,Approximate,P19,,,"tryptophan, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3302,,AH -3303,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,pKAH1,7.55,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Tryptophanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3303,,AH -3303,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,pKAH1,7.5,,No details,,Uncertain,H60,,,Tryptophanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3303,,AH -3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1,2.18,20,C=0.005,E3bg,Uncertain,A14,,"- Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3304,,AH -3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,9.21,20 (assumed),C=0.005,E3bg,Approximate,A14,,"- Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3304,,AH -3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.47,20 (assumed),C=0.005,E3bg,Approximate,A14,,"- Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3304,,AH -3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,9.11,25,"I=0.16, ""mixed"" constants",E3b,Approximate,E7,,"- Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3304,,AH -3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.13,25,"I=0.16, ""mixed"" constants",E3b,Approximate,E7,,"- Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3304,,AH -3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1,2.6,,"I=0.16, ""mixed"" constants",O,,F21,,"- Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3304,,AH -3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,9.5,,"I=0.16, ""mixed"" constants",O,,F21,,"- Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3304,,AH -3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.3,,"I=0.16, ""mixed"" constants",O,,F21,,"- Values of pKs of individual species are also obtained spectroscopically. - - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3304,,AH -3305,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1,2.18,0,"C=0.01, ""mixed"" constant",,Uncertain,G53,,,"tyrosine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3305,,AH -3305,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,3.57,0,"C=0.01, ""mixed"" constant",,Approximate,G53,,,"tyrosine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3305,,AH -3305,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,9.60,0,"C=0.01, ""mixed"" constant",,Approximate,G53,,,"tyrosine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3305,,AH -3305,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH4,10.65,0,"C=0.01, ""mixed"" constant",,Approximate,G53,,,"tyrosine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3305,,AH -3305,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,3.57,25,"C=0.01, ""mixed"" constant",,Approximate,G53,,,"tyrosine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3305,,AH -3305,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,8.92,25,"C=0.01, ""mixed"" constant",,Approximate,G53,,,"tyrosine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3305,,AH -3305,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH4,10.23,25,"C=0.01, ""mixed"" constant",,Approximate,G53,,,"tyrosine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3305,,AH -3306,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,pKAH1,2.17,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3306,,AH -3306,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,pKAH2,6.45,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3306,,AH -3306,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,pKAH3,7.60,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3306,,AH -3307,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O,pKAH1,2.12,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3307,,AH -3307,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O,pKAH2,6.47,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3307,,AH -3307,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O,pKAH3,7.62,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3307,,AH -3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,pKAH1,2.12,25,,"E3b, quinh.",Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3308,,AH -3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,pKAH2,6.48,25,,"E3b, quinh.",Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3308,,AH -3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,pKAH3,7.82,25,,"E3b, quinh.",Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3308,,AH -3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,pKAH1,2.10,40,,E3bh,Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3308,,AH -3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,pKAH2,6.45,40,,E3bh,Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3308,,AH -3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,pKAH3,7.45,40,,E3bh,Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3308,,AH -3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1,2.98,20,C=0.005,E3bg,Approximate,D36,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3309,,AH -3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,8.40,20,C=0.005,E3bg,Approximate,D36,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3309,,AH -3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.35,20,C=0.005,E3bg,Approximate,D36,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3309,,AH -3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,8.24,25,C=0.002,E3bg,Approximate,P19,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3309,,AH -3310,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1,2.87,25,"I=0.11, ""mixed"" constant",E3bg,Approximate,L43,,,"L-Tyrosine, D-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3310,,AH -3310,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,8.36,25,"I=0.11, ""mixed"" constant",E3bg,Approximate,L43,,,"L-Tyrosine, D-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3310,,AH -3310,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.28,25,"I=0.11, ""mixed"" constant",E3bg,Approximate,L43,,,"L-Tyrosine, D-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3310,,AH -3310,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1,3.12,25,"C=0.01, I=0.15(KNO3), ""mixed"" constants -DL configuration",E3bg,Approximate,L42,,,"L-Tyrosine, D-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3310,,AH -3310,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,8.38,25,"C=0.01, I=0.15(KNO3), ""mixed"" constants -DL configuration",E3bg,Approximate,L42,,,"L-Tyrosine, D-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3310,,AH -3310,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.35,25,"C=0.01, I=0.15(KNO3), ""mixed"" constants -DL configuration",E3bg,Approximate,L42,,,"L-Tyrosine, D-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3310,,AH -3310,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,8.3,,"DL configuration, no details",,Uncertain,Y2,,,"L-Tyrosine, D-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3310,,AH -3310,CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,7.8,,LL configuration,,Uncertain,Y2,,,"L-Tyrosine, D-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3310,,AH -3311,COc1ccc(C[C@H](N)C(=O)O)cc1,pKAH2,9.27,25,"I=0.16, ""mixed"" constant",E3b,Approximate,E7,,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3311,,AH -3311,COc1ccc(C[C@H](N)C(=O)O)cc1,pKAH1,2.21,25,"I=0.16, ""mixed"" constant","E3bg, R4",Approximate,M21,,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3311,,AH -3311,COc1ccc(C[C@H](N)C(=O)O)cc1,pKAH2,9.35,25,"I=0.16, ""mixed"" constant","E3bg, R4",Approximate,M21,,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin,perrin3311,,AH -3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1,3.52,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Approximate,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3312,,AH -3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,7.68,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Approximate,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3312,,AH -3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,9.80,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Uncertain,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3312,,AH -3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH4,10.26,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Uncertain,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3312,,AH -3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH1,7.57,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3313,,AH -3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH1,7.48,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3313,,AH -3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH2,9.89,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3313,,AH -3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH1,8.05,2.5,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3313,,AH -3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH2,10.20,2.5,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3313,,AH -3314,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH1,7.33,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3314,,AH -3314,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH2,9.80,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3314,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH1,2.320,1,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,10.413,1,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH1,2.297,12.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,10.064,12.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH1,2.286,25,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,9.719,25,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH1,2.292,37.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,9.405,37.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH1,2.310,50,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,9.124,50,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH1,2.26,25,C=0.04,E3bh,Approximate,K34,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,9.68,25,C=0.04,E3bh,Approximate,K34,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH1,2.17,20,C=0.01,E3bg,Approximate,A12,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,9.75,20,C=0.01,E3bg,Approximate,A12,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,9.61,25,"I=0.15(KNO3), ""mixed"" constant",E3bg,Approximate,L45,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,9.46,30,"I=0.15(KNO3), ""mixed"" constant",E3bg,Approximate,L45,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3317,CC(C)[C@H](N)C(=O)O,pKAH2,9.15,40,"I=0.15(KNO3), ""mixed"" constant",E3bg,Approximate,L45,,"- For calculation of thermodynamic quantities from these results see ref. C45 - - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3317,,AH -3318,CC(C)[C@H](NC(=O)CN)C(=O)O,pKAH1,3.15,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3318,,AH -3318,CC(C)[C@H](NC(=O)CN)C(=O)O,pKAH2,8.18,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3318,,AH -3318,CC(C)[C@H](NC(=O)CN)C(=O)O,pKAH1,3.17,25,"I=0.16, concentration constants",,,C43,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3318,,AH -3318,CC(C)[C@H](NC(=O)CN)C(=O)O,pKAH2,8.25,25,"I=0.16, concentration constants",,,C43,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3318,,AH -3318,CC(C)[C@H](NC(=O)CN)C(=O)O,pKAH2,8.22,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3318,,AH -3318,CC(C)[C@H](NC(=O)CN)C(=O)O,pKAH1,2.28,,No details,,Uncertain,S47,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3318,,AH -3318,CC(C)[C@H](NC(=O)CN)C(=O)O,pKAH2,8.30,,No details,,Uncertain,S47,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3318,,AH -3320,CC(C)(S)[C@H](N)C(=O)O,pKAH1,2.0,not_stated,C=0.005,E3bg,Uncertain,P4,,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3320,,AH -3320,CC(C)(S)[C@H](N)C(=O)O,pKAH2,8.0,not_stated,C=0.005,E3bg,Uncertain,P4,,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3320,,AH -3320,CC(C)(S)[C@H](N)C(=O)O,pKAH3,10.5,not_stated,C=0.005,E3bg,Uncertain,P4,,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3320,,AH -3322,CC([C@H](N)C(=O)O)C(F)(F)F,pKAH1,1.54,25,I=0.05,E1cg,Uncertain,W5,,,"valine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3322,,AH -3322,CC([C@H](N)C(=O)O)C(F)(F)F,pKAH2,8.102,25 (assumed),I=0.05,E1cg,Reliable,W5,,,"valine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3322,,AH -3323,CC(C)[C@H](N)C(N)=O,pKAH1,8.00,,"I=0.2, “mixed” constant",E3bg,Uncertain,C19,,,Valine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3323,,AH -3330,Cc1ncc(CO)c(C=O)c1O,pKAH1,4.20,25,"I=0.1, ""mixed"" constants",O5,Approximate,M40,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3330,,AH -3330,Cc1ncc(CO)c(C=O)c1O,pKAH2,8.66,25,"I=0.1, ""mixed"" constants",O5,Approximate,M40,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3330,,AH -3330,Cc1ncc(CO)c(C=O)c1O,pKAH3,13,25 (assumed),"I=0.1, ""mixed"" constants",O5,Uncertain,M40,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3330,,AH -3330,Cc1ncc(CO)c(C=O)c1O,pKAH1,4.23,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3330,,AH -3330,Cc1ncc(CO)c(C=O)c1O,pKAH2,8.70,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3330,,AH -3332,Cc1ncc(CO)c(CN)c1O,pKAH1,3.31,25,"I=0.1, ""mixed"" constant",O5,Approximate,M40,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3332,,AH -3332,Cc1ncc(CO)c(CN)c1O,pKAH2,7.90,25,Insufficient details,E3bg,Uncertain,M40,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3332,,AH -3332,Cc1ncc(CO)c(CN)c1O,pKAH3,10.4,25,Insufficient details,E3bg,Uncertain,M40,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3332,,AH -3332,Cc1ncc(CO)c(CN)c1O,pKAH1,3.54,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3332,,AH -3332,Cc1ncc(CO)c(CN)c1O,pKAH2,8.21,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3332,,AH -3332,Cc1ncc(CO)c(CN)c1O,pKAH3,10.63,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3332,,AH -3332,Cc1ncc(CO)c(CN)c1O,pKAH1,3.4,16.5+0.5,"C=10-4, I not stated",O5,Uncertain,L67,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3332,,AH -3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,pKAH1,2.5,25,"I=0.15(NaCl), ""mixed"" constant",E3bg,Uncertain,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3333,,AH -3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,pKAH2,3.69,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3333,,AH -3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,pKAH3,5.76,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3333,,AH -3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,pKAH4,8.61,25 (assumed),"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3333,,AH -3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,pKAH5,10.92,25 (assumed),"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3333,,AH -3334,Cc1ncc(CO)c(CO)c1O,pKAH1,5.00,25,"I=0.15(NaCl), “mixed” constants",E3bg,Approximate,W38,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3334,,AH -3334,Cc1ncc(CO)c(CO)c1O,pKAH2,8.96,25,"I=0.15(NaCl), “mixed” constants",E3bg,Approximate,W38,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3334,,AH -3334,Cc1ncc(CO)c(CO)c1O,pKB,9.21,,No details,,Uncertain,S81,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3334,,B -3334,Cc1ncc(CO)c(CO)c1O,pKAH1,5.00,16.5+0.5,"C=10-4, I not stated",O5,Uncertain,L67,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3334,,AH -3334,Cc1ncc(CO)c(CO)c1O,pKAH2,8.97,16.5+0.5,"C=10-4, I not stated",O5,Uncertain,L67,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3334,,AH -3334,Cc1ncc(CO)c(CO)c1O,pKAH1,4.72,,No details,E,Uncertain,H36,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3334,,AH -3334,Cc1ncc(CO)c(CO)c1O,pKAH2,8.96,,No details,E,Uncertain,H36,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3334,,AH -3334,Cc1ncc(CO)c(CO)c1O,pKAH1,4.74,,No details,O5,Uncertain,R31,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3334,,AH -3334,Cc1ncc(CO)c(CO)c1O,pKAH2,9.4,,No details,O5,Uncertain,R31,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3334,,AH -3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,pKAH2,10.02,10,"I low, but not stated",E3bg,Approximate,H30,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3335,,AH -3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,pKAH2,9.69,25,"I low, but not stated",E3bg,Approximate,H30,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3335,,AH -3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,pKAH2,9.40,40,"I low, but not stated",E3bg,Approximate,H30,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3335,,AH -3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,pKAH2,9.94,20,C=0.001,E3bg,Approximate,A15,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3335,,AH -3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,pKAH1,-0.2,not_stated,C=0.001,O6,Uncertain,M44,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3335,,AH -3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,pKAH2,9.8,not_stated,Insufficient details,E,Uncertain,M44,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3335,,AH -3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,pKAH1,1.7,not_stated,pK taken equal to pH for 50% max. fluorescence,,Very uncertain,K65,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3335,,AH -3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,pKAH2,10.2,not_stated,pK taken equal to pH for 50% max. fluorescence,,Very uncertain,K65,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3335,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.58,10,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.48,25,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.34,40,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.63,25,"""Mixed"" constant, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.60,38,"""Mixed"" constant, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.49,20,C=0.01,E3bg,Approximate,A15,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.38,25,C=0.05,E3b,Approximate,L26,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.45,,No details,,Uncertain,L13,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH2,12.5,,No details,,Uncertain,L13,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.6,25,No details,E3bh,Uncertain,O4,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.3,not_stated,No details,E3b,Uncertain,L27,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH2,12.5,not_stated,No details,E3b,Uncertain,L27,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.52,25,No details,E3bg,Approximate,I15,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3338,,AH -3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],pKAH1,2.25,20,Taking 0.01M KOH as pH 12.16,E3bg,Approximate,P21,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3340,,AH -3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],pKAH2,12.86,20,No details,O7,Approximate,P21,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3340,,AH -3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],pKAH1,2.14,,No details,O,Uncertain,S74,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3340,,AH -3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],pKAH2,12.5,,No details,O,Uncertain,S74,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3340,,AH -3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,pKAH2,3.65,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3342,,AH -3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,pKAH3,5.88,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3342,,AH -3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,pKAH2,3.50,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3342,,AH -3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,pKAH3,5.82,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3342,,AH -3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,pKAH2,3.56,,"“Mixed” constants, I=0.15(NaCl)",,,K69,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3342,,AH -3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,pKAH3,6.06,,"“Mixed” constants, I=0.15(NaCl)",,,K69,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3342,,AH -3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,pKAH1,0.89,25,"“Mixed” constants, C=0.025",E3b,Uncertain,L26,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3342,,AH -3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,pKAH2,3.70,25 (assumed),"“Mixed” constants, C=0.025",E3b,Approximate,L26,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3342,,AH -3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,pKAH3,6.01,25 (assumed),"“Mixed” constants, C=0.025",E3b,Unknown,L26,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3342,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH2,3.74,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH3,6.05,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH2,3.71,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH3,6.08,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH2,3.89,,"“Mixed” constants, I=0.15(NaCl)",,,K69,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH3,6.48,,"“Mixed” constants, I=0.15(NaCl)",,,K69,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH2,3.74,24.5,"“Mixed” constants, I=0.15(NaCl)",E3b,Approximate,C14,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH3,5.92,24.5,"“Mixed” constants, I=0.15(NaCl)",E3b,Approximate,C14,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH2,3.7,25,I=0.1(NaCl),Not stated,Uncertain,B78,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3343,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH3,6.1,25,I=0.1(NaCl),Not stated,Uncertain,B78,,,Adenosine-5'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3343,,AH -3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH1,<2,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Very uncertain,A55,,- Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3344,,AH -3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH2,<2,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Very uncertain,A55,,- Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3344,,AH -3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH3,<2,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Very uncertain,A55,,- Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3344,,AH -3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH4,4.00,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,- Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3344,,AH -3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH5,6.50,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,- Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3344,,AH -3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH4,4.1,25,I=0.1(NaCl),Not stated,Uncertain,B78,,- Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3344,,AH -3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pKAH5,6.5,25,I=0.1(NaCl),Not stated,Uncertain,B78,,- Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3344,,AH -3347,Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,pKAH1,3.11,not_stated,In aq. HCl solutions,O6,Uncertain,W16,,,5-Aminouridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3347,,AH -3349,CCCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,pKAH1,2.21,not_stated,In aq. HCl solutions,O5,Uncertain,W17,,,N-n-Butyl-5-fluoro-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3349,,AH -3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.1,not_stated,In 0.025M acetate buffers,O5,Uncertain,F30,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3350,,AH -3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH2,>13,not_stated (assumed),Ionization of sugar group,O6,Uncertain,F30,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3350,,AH -3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.15,,No details,O,Uncertain,C44,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3350,,AH -3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.22,25,"C=0.05, as sulphate, ""mixed"" constant",E3b,Uncertain,L26,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3350,,AH -3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH2,12.3,25,"C=0.05, as sulphate, ""mixed"" constant",E3b,Uncertain,L26,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3350,,AH -3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.11,not_stated,"I=0.05, ""mixed"" constant",O5,Uncertain,F29,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3350,,AH -3358,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,3.58,not_stated,,O6,Uncertain,W17,,,"N,N-Dimethylcytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3358,,AH -3359,CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,pKAH1,3.75,not_stated,,O6,Uncertain,W17,,,"N,N-Dimethyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3359,,AH -3360,CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,pKAH1,2.21,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,N-Ethyl-5-fluoro-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3360,,AH -3361,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,pKAH1,2.26,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluorocytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3361,,AH -3362,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,pKAH1,2.39,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3362,,AH -3363,CN(C)c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,pKAH1,1.89,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,"5-Fluoro-N,N-dimethyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3363,,AH -3364,CNc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,pKAH1,2.05,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-N-methylcytidine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3364,,AH -3365,CNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,pKAH1,2.14,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-N-methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3365,,AH -3366,CCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,pKAH1,2.19,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-N-propyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3366,,AH -3367,Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1,pKAH1,3.78,not_stated,In 0.025M acetate buffers,O5,Uncertain,F30,,- The same values were found for D-galactosyl- D-arabinosyl- and D-xylosyl-derivatives (see ref. F32),1-D-Glucopyranosylcytosine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3367,,AH -3367,Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1,pKAH2,>13,not_stated (assumed),In 0.025M acetate buffers,O6,Uncertain,F30,,- The same values were found for D-galactosyl- D-arabinosyl- and D-xylosyl-derivatives (see ref. F32),1-D-Glucopyranosylcytosine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3367,,AH -3376,CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,3.88,not_stated,,O5,Uncertain,W17,,,N-Methylcytidine,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3376,,AH -3378,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,pKAH1,4.21,not_stated,In 0.025M acetate buffers,O5,Uncertain,F32,,,5-Methylcytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3378,,AH -3378,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,pKAH2,>13,not_stated (assumed),In 0.025M acetate buffers,O6,Uncertain,F32,,,5-Methylcytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3378,,AH -3379,Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N,pKAH1,4.4,,No details,,Uncertain,C44,,,5-Methylcytidylic acid,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3379,,AH -3380,CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,pKAH1,3.97,not_stated,In acetate buffers,O5,Uncertain,W17,,,N-Methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3380,,AH -3381,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,pKAH1,4.33,not_stated,In 0.025M acetate buffers,O5,Uncertain,F32,,,5-Methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3381,,AH -3381,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,pKAH2,>13,not_stated (assumed),In 0.025M acetate buffers,O6,Uncertain,F32,,,5-Methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3381,,AH -3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,pKAH1,<2.5,20,C=0.01,E3bg,Uncertain,A15,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3382,,AH -3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,pKAH3,>11,20,C=0.01,E3bg,Uncertain,A15,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3382,,AH -3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,pKAH2,5.70,20 (assumed),C=0.01,E3bg,Approximate,A15,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3382,,AH -3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,pKAH2,6.0,18+0.5,C=0.01,E3bh,Uncertain,O3,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3382,,AH -3384,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,pKAH1,1.9,,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Chlorin e6,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3384,,AH -3385,COC(=O)CCC1=C(C)c2cc3[nH]c(cc3C)cc3[nH]c(cc4nc(cc1n2)C(CCC(=O)OC)=C4C)c(CCC(=O)OC)c3C,pKAH1,1.4,,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Chlorin p6 trimethyl ester,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3385,,AH -3395,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,pKAH(?),1.5,,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Phyllochlorin,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3395,,AH -3395,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,pKAH1,4.6,,From phase distribution studies,,Very uncertain,P32,,,Phyllochlorin,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3395,,AH -3395,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,pKAH2,2.1,,From phase distribution studies,,Very uncertain,P32,,,Phyllochlorin,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3395,,AH -3397,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,pKAH1,4.5,,From phase distribution studies,,Very uncertain,P32,,,Pyrrochlorin,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3397,,AH -3397,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,pKAH2,2.0,,From phase distribution studies,,Very uncertain,P32,,,Pyrrochlorin,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3397,,AH -3399,C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)/C1=C/O)C=C1N=C(C(CC(=O)O)=C3NC(=C2)C(C)C3CCC(=O)O)C(C(=O)O)=C1C,pKAH1,1.6,57,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Rhodin g7,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3399,,AH -3402,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,pKAH1,3.7,,From phase distribution studies,,Very uncertain,P32,,,Rhodoporphyrin,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3402,,AH -3402,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,pKAH2,1.2,,From phase distribution studies,,Very uncertain,P32,,,Rhodoporphyrin,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3402,,AH -3409,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,pKAH1,9.39,30,I=0.05,E3bg,Approximate,J23,,,N-Methylglucamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3409,,AH -3409,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,pKAH1,9.62,28,"I=0.1, ""mixed"" constant, pH-dependence of optical rotation",E3bg,Uncertain,J23,,,N-Methylglucamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3409,,AH -3411,CC(=O)O,pKAH1,-6.10,<25,Monoprotonated species,O6,Uncertain,G30,,,Acetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3411,,AH -3412,CC(C)=O,pKAH1,-7.2,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3412,,AH -3412,CC(C)=O,pKAH1,-3.7,,From plot of pk versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3412,,AH -3413,CC(=O)c1ccccc1,pKAH1,-6.15,22+5,"In aq. H2SO4 solutions, taking pk of p-nitroaniline=0.99",O6,Uncertain,F20,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3413,,AH -3413,CC(=O)c1ccccc1,pKAH1,-6.15,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3413,,AH -3414,O=C(C=Cc1ccccc1)c1ccccc1,pKAH1,-5.73,25+3,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3414,,AH -3414,O=C(C=Cc1ccccc1)c1ccccc1,pKAH1,-5.68,22+2,H2SO4 solutions,O6,Uncertain,H53,,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3414,,AH -3414,O=C(C=Cc1ccccc1)c1ccccc1,pKAH1,-5.53,22+2,D2SO4 solutions,O6,Uncertain,H53,,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3414,,AH -3415,CC(=O)c1cccc(Br)c1,pKAH1,-6.90,25,In aq. solutions,O6,Uncertain,S78,,,"acetophenone, m-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3415,,AH -3416,CC(=O)c1ccc(Br)cc1,pKAH1,-6.52,not_stated,"In aq. solutions, taking pk of 4-nitroaniline=0.99",O6,Uncertain,F19,,,"acetophenone, p-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3416,,AH -3417,CC(=O)c1cccc(Cl)c1,pKAH1,-7.01,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3417,,AH -3418,CC(=O)c1ccc(Cl)cc1,pKAH1,-6.52,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3418,,AH -3420,CCOc1cccc(C(C)=O)c1,pKAH1,-6.70,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3420,,AH -3421,CCOc1ccc(C(C)=O)cc1,pKAH1,-4.90,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3421,,AH -3422,CCc1ccc(C(C)=O)cc1,pKAH1,-5.61,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3422,,AH -3423,CC(=O)c1ccc(F)cc1,pKAH1,-6.06,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3423,,AH -3424,CC(=O)c1cccc(O)c1,pKAH1,-6.59,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3424,,AH -3425,CC(=O)c1ccc(O)cc1,pKAH1,-4.73,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3425,,AH -3426,COc1cccc(C(C)=O)c1,pKAH1,-6.70,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3426,,AH -3427,COc1ccc(C(C)=O)cc1,pKAH1,-4.81,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3427,,AH -3428,CC(=O)c1cccc(C)c1,pKAH1,-6.02,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3428,,AH -3429,CC(=O)c1ccc(C)cc1,pKAH1,-5.47,not_stated,"In aq. H2SO4 solutions, taking pk of 4-nitroaniline=0.99",O6,Uncertain,F19,,,"acetophenone, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3429,,AH -3430,CC(=O)c1cccc([N+](=O)[O-])c1,pKAH1,-7.62,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3430,,AH -3431,CC(=O)c1ccc([N+](=O)[O-])cc1,pKAH1,-7.94,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3431,,AH -3433,CC(=O)CC(C)=O,pKAH(enol),-5.0,25,"In aq. H2SO4 solutions, rapid flow, bromine reaction",,Uncertain,S37,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3433,,AH -3433,CC(=O)CC(C)=O,pKAH(keto),-6.1,25 (assumed),"In aq. H2SO4 solutions, rapid flow, bromine reaction",,Uncertain,S37,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3433,,AH -3433,CC(=O)CC(C)=O,pKAH2,8.93,room_temp.,"C~0.4, concentration constant",E3bg,Uncertain,C12,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3433,,AH -3433,CC(=O)CC(C)=O,pKAH2,8.95,25,C=3x10-3,E3dh,Approximate,E18,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3433,,AH -3433,CC(=O)CC(C)=O,pKAH2,8.95,30,C=3x10-3,E3bg,Approximate,I16,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3433,,AH -3435,COc1ccccc1,pKAH1,-6.51,,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A78,,,Anisole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3435,,AH -3436,c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54,pKAH1,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthanthrene,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3436,,AH -3437,O=c1c2ccc3cccc4c(=O)c5ccc6cccc1c6c5-c2c34,pKAH1,-7.9,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthanthrone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3437,,AH -3438,c1ccc2cc3ccccc3cc2c1,pKAH1,-7.8,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthracene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3438,,AH -3440,O=C1c2ccccc2Cc2ccccc21,pKAH1,-5.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3440,,AH -3441,O=Cc1ccccc1,pKAH1,-7.1,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3441,,AH -3441,O=Cc1ccccc1,pKAH1,-5.1,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3441,,AH -3442,O=Cc1cccc(Cl)c1,pKAH1,-7.68,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, m-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3442,,AH -3443,O=Cc1ccc(Cl)cc1,pKAH1,-7.26,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3443,,AH -3444,COc1ccc(C=O)cc1,pKAH1,-5.54,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3444,,AH -3445,Cc1ccccc1C=O,pKAH1,-6.5,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, o-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3445,,AH -3446,Cc1cccc(C=O)c1,pKAH1,-7.06,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, m-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3446,,AH -3447,Cc1ccc(C=O)cc1,pKAH1,-6.32,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3447,,AH -3448,O=Cc1ccc([N+](=O)[O-])cc1,pKAH1,-8.45,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3448,,AH -3449,CCc1cc(CC)c(C=O)c(CC)c1,pKAH1,-5.0,Room temp.,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S19,,,"benzaldehyde, 2,4,6-triethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3449,,AH -3450,CC(C)c1cc(C(C)C)c(C=O)c(C(C)C)c1,pKAH1,-5.2,Room temp.,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S19,,,"benzaldehyde, 2,4,6-triisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3450,,AH -3451,Cc1cc(C)c(C=O)c(C)c1,pKAH1,-4.7,Room temp.,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S19,,,"benzaldehyde, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3451,,AH -3452,NC(=O)c1ccccc1,pKAH1,-2.16,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,Benzamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3452,,AH -3453,NC(=O)c1cccc(Br)c1,pKAH1,-2.75,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3453,,AH -3454,NC(=O)c1ccc(Br)cc1,pKAH1,-2.47,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3454,,AH -3455,NC(=O)c1cccc(Cl)c1,pKAH1,-2.59,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3455,,AH -3456,NC(=O)c1ccc(Cl)cc1,pKAH1,-2.47,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3456,,AH -3457,CN(C)C(=O)c1ccccc1,pKAH1,-1.62,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3457,,AH -3458,NC(=O)c1ccc(F)cc1,pKAH1,-2.24,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3458,,AH -3459,COc1cccc(C(N)=O)c1,pKAH1,-2.35,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3459,,AH -3460,COc1ccc(C(N)=O)cc1,pKAH1,-1.80,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3460,,AH -3461,CNC(=O)c1ccccc1,pKAH1,-2.13,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3461,,AH -3462,Cc1cccc(C(N)=O)c1,pKAH1,-2.15,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3462,,AH -3463,Cc1ccc(C(N)=O)cc1,pKAH1,-2.01,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3463,,AH -3464,NC(=O)c1cccc([N+](=O)[O-])c1,pKAH1,-3.07,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3464,,AH -3465,NC(=O)c1ccc([N+](=O)[O-])cc1,pKAH1,-3.23,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3465,,AH -3466,c1ccc2cc3c(ccc4ccccc43)cc2c1,pKAH1,-7.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzanthracene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3466,,AH -3467,O=C1c2ccccc2-c2cccc3cccc1c23,pKAH1,-3.2,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzanthrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3467,,AH -3468,CCCCOc1ccccc1,pKAH1,-6.99,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, n-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3468,,AH -3470,CCOc1ccccc1,pKAH1,-6.44,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3470,,AH -3471,Cc1c(C)c(C)c(C)c(C)c1C,pKAH1,-5.0,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3471,,AH -3472,CC(C)COc1ccccc1,pKAH1,-6.69,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, isobutoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3472,,AH -3473,CC(C)Oc1ccccc1,pKAH1,-5.80,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3473,,AH -3474,COc1ccccc1,pKAH1,-6.54,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3474,,AH -3475,CCCCCOc1ccccc1,pKAH1,-7.40,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, pentyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3475,,AH -3476,CCCOc1ccccc1,pKAH1,-6.40,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, n-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3476,,AH -3477,O=C(O)c1ccccc1,pKAH1,-7.26,22+5,"Sulphuric acid solutions, formation of mono-cation",O6,Uncertain,F20,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3477,,AH -3477,O=C(O)c1ccccc1,pKAH1,-7.18,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3477,,AH -3477,O=C(O)c1ccccc1,pKAH1,-7.26,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3477,,AH -3478,O=C(O)c1ccccc1Br,pKAH1,-7.75,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3478,,AH -3479,O=C(O)c1cccc(Br)c1,pKAH1,-7.65,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3479,,AH -3480,CC(C)(C)c1ccccc1C(=O)O,pKAH1,-7.66,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3480,,AH -3481,CC(C)(C)c1ccc(C(=O)O)cc1,pKAH1,-6.90,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3481,,AH -3482,O=C(O)c1ccccc1C(=O)O,pKAH1,-5.95,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3482,,AH -3483,O=C(O)c1cccc(C(=O)O)c1,pKAH1,-7.10,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3483,,AH -3484,O=C(O)c1ccc(C(=O)O)cc1,pKAH1,-7.51,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3484,,AH -3485,O=C(O)c1ccccc1Cl,pKAH1,-7.68,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3485,,AH -3486,O=C(O)c1cccc(Cl)c1,pKAH1,-7.73,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3486,,AH -3487,O=C(O)c1ccc(Cl)cc1,pKAH1,-7.48,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3487,,AH -3488,CCOc1ccccc1C(=O)O,pKAH1,-6.10,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3488,,AH -3489,CCOc1cccc(C(=O)O)c1,pKAH1,-7.56,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3489,,AH -3490,CCOc1ccc(C(=O)O)cc1,pKAH1,-6.61,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3490,,AH -3491,CCc1ccccc1C(=O)O,pKAH1,-7.15,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3491,,AH -3492,CCc1ccc(C(=O)O)cc1,pKAH1,-6.92,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3492,,AH -3493,O=C(O)c1ccccc1F,pKAH1,-7.60,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3493,,AH -3494,O=C(O)c1cccc(F)c1,pKAH1,-7.62,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3494,,AH -3495,O=C(O)c1ccc(F)cc1,pKAH1,-7.30,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3495,,AH -3496,O=C(O)c1ccccc1O,pKAH1,-6.78,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3496,,AH -3497,O=C(O)c1cccc(O)c1,pKAH1,-7.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3497,,AH -3498,O=C(O)c1ccc(O)cc1,pKAH1,-6.67,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3498,,AH -3499,O=C(O)c1ccccc1I,pKAH1,-7.78,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3499,,AH -3500,O=C(O)c1cccc(I)c1,pKAH1,-7.64,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3500,,AH -3501,O=C(O)c1ccc(I)cc1,pKAH1,-7.50,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3501,,AH -3502,CC(C)c1ccccc1C(=O)O,pKAH1,-7.23,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3502,,AH -3503,COc1ccccc1C(=O)O,pKAH1,-6.10,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3503,,AH -3504,COc1cccc(C(=O)O)c1,pKAH1,-7.45,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3504,,AH -3505,COc1ccc(C(=O)O)cc1,pKAH1,-6.68,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3505,,AH -3506,Cc1ccccc1C(=O)O,pKAH1,-7.13,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3506,,AH -3506,Cc1ccccc1C(=O)O,pKAH1,-7.4,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3506,,AH -3507,Cc1cccc(C(=O)O)c1,pKAH1,-7.19,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3507,,AH -3508,Cc1ccc(C(=O)O)cc1,pKAH1,-6.92,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3508,,AH -3509,O=C(O)c1ccccc1[N+](=O)[O-],pKAH1,-7.03,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3509,,AH -3510,O=C(O)c1cccc([N+](=O)[O-])c1,pKAH1,-7.97,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3510,,AH -3511,O=C(O)c1ccc(-c2ccccc2)cc1,pKAH1,-6.9,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3511,,AH -3512,Cc1cc(C)c(C(=O)O)c(C)c1,pKAH1,-7.4,room_temp.,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S17,,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3512,,AH -3512,Cc1cc(C)c(C(=O)O)c(C)c1,pKAH1,-7.5,60,"Similar values were obtained for 4-ethyl-2,6-dimethyl- and 4-isopropyl-2,6-dimethyl- benzoic acids",O6,Uncertain,S17,,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3512,,AH -3514,c1ccc2c(c1)cc1cccc3c4cccc5cccc(c54)c2c13,pKAH1,-8.3,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzoperylene,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3514,,AH -3515,O=c1cc2c3cccc4cc5ccccc5c(c5cccc(c1=O)c25)c43,pKAH1,-6.0,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzoperylenequinone,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3515,,AH -3516,O=C(c1ccccc1)c1ccccc1,pKAH1,-6.0,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3516,,AH -3518,O=C1C=C(O)C(=O)C=C1O,pKAH1,-9.5,25,In aq. H2SO4 solutions,O6,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3518,,AH -3518,O=C1C=C(O)C(=O)C=C1O,pKAH2,-7.0,25,In aq. H2SO4 solutions,O6,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3518,,AH -3518,O=C1C=C(O)C(=O)C=C1O,pKAH3,2.73,25,In aq. H2SO4 solutions,O5,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3518,,AH -3518,O=C1C=C(O)C(=O)C=C1O,pKAH4,5.18,25,In aq. H2SO4 solutions,O5,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3518,,AH -3519,CC1(C)CCCOc2ccccc21,pKAH1,-1.94,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"1-Benzoxepin, 2,3,4,5-tetrahydro-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3519,,AH -3521,O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1,pKAH1,-6.31,25+3,,O6,Uncertain,H19,,,"biphenyl, p-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3521,,AH -3522,CC1(C)[C@@H]2CC[C@]1(C)[C@](O)(c1ccccc1)C2,pKAH1,-9.75,26+1,"In H2SO4 solutions (unstable), using C0 acidity function",O6,Uncertain,D27,,,"borneol, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3522,,AH -3523,CC(C)(C)O,pKAH1,-3.8,25,Rate of formation of N-t-butylacrylamide in aq. H2SO4 solutions,Kin,Uncertain,D26,,,t-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3523,,AH -3525,O=C1CCC1,pKAH1,-9.5,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclobutanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3525,,AH -3526,O=C1CCCCCC1,pKAH1,-6.6,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cycloheptanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3526,,AH -3527,O=C1CCCCC1,pKAH1,-6.8,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclohexanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3527,,AH -3528,O=C1CCCCCCC1,pKAH1,-6.2,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclooctanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3528,,AH -3529,O=C1CCCC1,pKAH1,-7.5,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclopentanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3529,,AH -3530,CC(=O)CC(C)(C)O,pKAH1,0.52,25,"I=1, from pH dependence of equilibrium with mesityl oxide",,Uncertain,P53,,,Diacetone alcohol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3530,,AH -3532,c1ccc2c(c1)c1ccc3ccc4ccc5ccc6c7ccccc7c2c2c1c3c4c5c62,pKAH1,-8.7,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Dibenzocoronene,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3532,,AH -3536,CCOCC,pKAH1,-3.59,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3536,,AH -3539,CC(C)OC(C)C,pKAH1,-4.30,room_temp.,In aq. H2SO4 solutions,Solvent extraction ,Uncertain,A76,,,Di-isopropyl ether,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3539,,AH -3539,CC(C)OC(C)C,pKAH1,-1.05,,From plot of pk versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Di-isopropyl ether,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3539,,AH -3540,Cc1cc(C)c(C(O)c2c(C)cc(C)cc2C)c(C)c1,pKAH1,-6.6,25+1,"In aq. H2SO4 solutions, Co acidity function",O6,Uncertain,D27,,,Dimesitylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3540,,AH -3541,COC,pKAH1,-3.83,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,Dimethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3541,,AH -3542,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,pKAH1,-13.6,18+2,"H2SO4 solutions, pK of 4-toluyhnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"2,4-Dinitrochlorobenzene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3542,,AH -3543,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-12.66,18+2,"H2SO4 solutions, pK of 4-toluyhnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"2,4-Dinitrotoluene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3543,,AH -3544,C1COCCO1,pKAH1,-2.92,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,"1,4-Dioxan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3544,,AH -3544,C1COCCO1,pKAH1,-4.3,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"1,4-Dioxan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3544,,AH -3545,OC(c1ccccc1)c1ccccc1,pKAH1,-13.3,26+1,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,Diphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3545,,AH -3552,COCCOC,pKAH1,-2.97,Room temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"ethane, 1,2-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3552,,AH -3555,CCOC(C)=O,pKAH1,-5.1,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Ethyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3555,,AH -3556,CCOC(=O)c1ccccc1,pKAH1,-7.37,not_stated,In aq. H2SO4 solutions,O6,Uncertain,H47,,,Ethyl benzoate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3556,,AH -3557,O=c1cc(-c2ccccc2)oc2ccccc12,pKAH1,-1.3,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,Flavone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3557,,AH -3558,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,pKAH1,-0.9,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3558,,AH -3560,Cc1cc(C)c(-c2oc3ccccc3c(=O)c2C)c(C)c1,pKAH1,-2.57,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 3,2',4',6'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3560,,AH -3561,Cc1cc(C)c(-c2cc(=O)c3ccccc3o2)c(C)c1,pKAH1,-2.17,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 2',4',6'-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3561,,AH -3562,OC1c2ccccc2-c2ccccc21,pKAH1,-14.0,26+1,"In H2SO4 solutions, Co acidity function",O6,Uncertain,D27,,,"fluorene, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3562,,AH -3563,CC1(O)c2ccccc2-c2ccccc21,pKAH1,-16.60,26+1,"In H2SO4 + acetic acid solutions, using, acidity functions",O6,Uncertain,D27,,,"fluorene, 9-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3563,,AH -3564,C=O,pKAH1,-5.7,23.4,Estimated from pK2 and isoelectric pH,E3bh,Very uncertain,W1,,,Formaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3564,,AH -3564,C=O,pKAH2,12.2,23.4,Estimated from pK2 and isoelectric pH,E3bh,Uncertain,W1,,,Formaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3564,,AH -3565,NC(=O)c1ccco1,pKAH1,-2.61,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,2-Furamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3565,,AH -3566,C1CCOC1,pKAH1,-2.08,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,"furan, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3566,,AH -3567,CC1CCC(C)O1,pKAH1(cis),-2.44,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,"furan, tetrahydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3567,,AH -3567,CC1CCC(C)O1,pKAH1(trans),-2.65,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,"furan, tetrahydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3567,,AH -3568,CC1CCCO1,pKAH1,-2.65,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,"furan, tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3568,,AH -3569,O=Cc1ccco1,pKAH1,-6.5,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Furfural,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3569,,AH -3570,O=C(O)c1ccco1,pKAH1,-7.3,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,2-Furoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3570,,AH -3572,C1CCCOCC1,pKAH1,-2.02,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,Hexamethylene oxide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3572,,AH -3573,CC(C)C(=O)c1ccccc1,pKAH1,-6.84,room_temp.,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,Z7,,,Isobutyrophenone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3573,,AH -3575,CC(C)O,pKAH1,-4.1,,Rate of oxidation by chromium (vi) oxide in aq. H2SO4 solutions,Kin,Uncertain,R26,,,Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3575,,AH -3575,CC(C)O,pKAH1,-3.2,25,"In aq. H2SO4 solutions, taking of 2,4-dichloro-6-nitroaniline=-3.22 -This value is doubtful: see discussion in ref. A76",O6,Uncertain,B18,,,Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3575,,AH -3577,CC(=O)C=C(C)C,pKAH1,0.25,25,I=0.2 (HClO4),Distribution,Uncertain,P52,,,Mesityl oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3577,,AH -3579,CCCCOC,pKAH1,-3.50,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl n-butyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3579,,AH -3580,COC(C)(C)C,pKAH1,-2.89,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl t-butyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3580,,AH -3581,CC(=O)C(C)(C)C,pKAH1,-7.1,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Methyl t-butyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3581,,AH -3583,CCOC,pKAH1,-3.82,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl ethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3583,,AH -3584,CCC(C)=O,pKAH1,-7.2,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Methyl ethyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3584,,AH -3585,COC(C)C,pKAH1,-3.47,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl isopropyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3585,,AH -3586,CC(=O)C(C)C,pKAH1,-7.1,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Methyl isopropyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3586,,AH -3587,CCCOC,pKAH1,-3.79,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl n-propyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3587,,AH -3589,c1ccc(Cc2ccc3ccccc3c2)cc1,pKAH1,-6.03,25+3,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"naphthalene, β-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3589,,AH -3591,O=C(O)c1cccc2ccccc12,pKAH1,-7.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,α-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3591,,AH -3592,O=C(O)c1ccc2ccccc2c1,pKAH1,-7.08,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,β-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3592,,AH -3593,O=C1C=CC(=O)c2ccccc21,pKAH1,-7.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,p-Naphthoquinone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3593,,AH -3594,CC(=O)c1ccc2ccccc2c1,pKAH1,-5.71,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,β-Naphthyl methyl ketone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3594,,AH -3595,O=[N+]([O-])c1ccccc1,pKAH1,-11.26,18+2,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3595,,AH -3595,O=[N+]([O-])c1ccccc1,pKAH1,-11.0,,No details,Cryoscopy,Uncertain,G11,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3595,,AH -3595,O=[N+]([O-])c1ccccc1,pKAH1,-10.4,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3595,,AH -3596,CC(C)(C)c1ccc([N+](=O)[O-])cc1,pKAH1,-10.2,18+2,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3596,,AH -3597,O=[N+]([O-])c1cccc(Cl)c1,pKAH1,-12.15,18+2,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3597,,AH -3598,O=[N+]([O-])c1ccc(Cl)cc1,pKAH1,-11.56,18+2,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3598,,AH -3599,O=[N+]([O-])c1cccc(F)c1,pKAH1,-12.15,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3599,,AH -3600,O=[N+]([O-])c1ccc(F)cc1,pKAH1,-11.50,18+2,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3600,,AH -3601,O=[N+]([O-])c1ccc(O)cc1,pKAH1,-9.18,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,G25,,,p-Nitrophenol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3601,,AH -3602,Cc1cccc([N+](=O)[O-])c1,pKAH1,-10.84,18+2,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,3-Nitrotoluene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3602,,AH -3603,Cc1ccc([N+](=O)[O-])cc1,pKAH1,-10.34,18+2,H2SO4 solutions,O6,Uncertain,B91,,,4-Nitrotoluene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3603,,AH -3605,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,pKAH1,-5.2,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Perylene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3605,,AH -3607,O=C1C(=O)c2ccccc2-c2ccccc21,pKAH1,-7.1,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Phenanthraquinone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3607,,AH -3608,Oc1ccccc1,pKAH1,-7.04,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,Phenol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3608,,AH -3608,Oc1ccccc1,pKAH1,-6.64,0,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Phenol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3608,,AH -3609,O=C(O)Cc1ccccc1,pKAH1,-7.59,22+5,"Sulphuric acid solutions, formation of mono-cation",O6,Uncertain,F20,,,Phenylacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3609,,AH -3611,O=C1NCc2ccccc21,pKAH1,-2.1,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,Phthalimidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3611,,AH -3613,CCC(=O)c1ccccc1,pKAH1,-6.40,room_temp.,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,Z7,,,Propiophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3613,,AH -3614,C1CCOCC1,pKAH1,-2.79,room_temp.,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,"pyran, tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3614,,AH -3615,c1ccc2c(c1)cc1ccc3cc4c5ccccc5cc5ccc6cc2c1c3c6c54,pKAH1,-7.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Pyranthrene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3615,,AH -3616,c1cc2ccc3cccc4ccc(c1)c2c34,pKAH1,-8.2,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Pyrene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3616,,AH -3617,O=c1ccocc1,pKAH1,0.10,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,4-Pyrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3617,,AH -3618,Cc1cc(=O)cc(C)o1,pKAH1,0.49,25,No details,,Uncertain,H12,,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3618,,AH -3618,Cc1cc(=O)cc(C)o1,pKAH1,0.44,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3618,,AH -3619,O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1,pKAH1,-0.26,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,"4-Pyrone, 2,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3619,,AH -3620,Cc1cc(=O)cc(-c2ccccc2)o1,pKAH1,0.26,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,"4-Pyrone, 2-methyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3620,,AH -3621,c1ccc2cc3cc4ccccc4cc3cc2c1,pKAH1,-6.6,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Tetracene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3621,,AH -3622,C1CCSC1,pKAH1,-5.10,25,In aq. H2SO4 solutions,O6,Uncertain,A78,,,"thiophene, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3622,,AH -3622,C1CCSC1,pKAH1,-4.52,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A78,,,"thiophene, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3622,,AH -3623,OC(c1ccccc1)(c1ccccc1)c1ccccc1,pKAH1,-6.63,26+1,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3623,,AH -3643,c1ccc2c(c1)cc1ccc3c4ccc5cc6ccccc6c6ccc(c7ccc2c1c37)c4c56,pKAH1,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Violanthrene A,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3643,,AH -3644,c1ccc2c(c1)cc1ccc3c4ccc5cccc6c7ccccc7c(c7ccc2c1c37)c4c56,pKAH1,-5.1,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Violanthrene B,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3644,,AH -3644,c1ccc2c(c1)cc1ccc3c4ccc5cccc6c7ccccc7c(c7ccc2c1c37)c4c56,pKAH2,-6.8,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Violanthrene B,"['pubchem_name1', 'pubchem_nickname']",2.0,,perrin,perrin3644,,AH -3645,CNc1ccc2cc3ccc(NC)cc3[o+]c2c1.[Cl-],pKAH1,3.1,25+1,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Acridine Red,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin,perrin3645,,AH -3646,Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1,pKAH1,7.01,21+1,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-2-methyl-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3646,,AH -3646,Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1,pKAH2,10.40,21+1,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-2-methyl-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3646,,AH -3647,NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1,pKAH1,6.79,21+1,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3647,,AH -3647,NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1,pKAH2,10.40,21+1,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3647,,AH -3656,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH1,1.65,20+10,From review of literature values,,,K52,,,m-Cresol Purple,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3656,,AH -3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],pKAH1,3.52,18+0.5,In dilute HCl solutions,O1,Approximate,S45,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3668,,AH -3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],pKAH1,3.41,20+1,"I=0.1, “mixed” constant",O5,Approximate,S2,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3668,,AH -3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],pKAH1,3.70,15,"I=0.1, “mixed” constant",O2,Uncertain,K45,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3668,,AH -3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],pKAH1,3.46,20,From review of literature values,,,K52,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3668,,AH -3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,pKAH1,2.3,,No details,,Uncertain,K54,,"- The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3669,,AH -3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,pKAH2,5.0,,No details,,Uncertain,K54,,"- The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3669,,AH -3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,pKAH1,2.4,25,"In HCl, KCl buffers",Solubility versus pH,Uncertain,R1,,"- The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3669,,AH -3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,pKAH1,2.30,25,"In HCl, KCl buffers",Solvent extraction,Uncertain,R1,,"- The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3669,,AH -3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,pKAH2,4.82,25,In acetate buffers,"O5, solubility",Approximate,R1,,"- The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3669,,AH -3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,pKAH1,2.58,16+1,In acetate buffers,Solvent extraction,Uncertain,K46,,"- The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3669,,AH -3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,pKAH2,5.04,16+1,In acetate buffers,Solvent extraction,Uncertain,K46,,"- The pKs of the para-methyl isomer are also given. -Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3669,,AH -3670,O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21,pKAH1,-0.99,22+2,In aq. HCl solutions,O6,Uncertain,H53,,,p-Naphtholbenzein,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3670,,AH -3670,O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21,pKAH1,-1.59,22+2,"In aq. H2SO4 solutions -Considered by these authors to be unsuitable as Hammett indicator",O6,Uncertain,H53,,,p-Naphtholbenzein,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3670,,AH -3670,O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21,pKAH1,0.41,not_stated,From results in glacial acetic acid + HClO4,O6,Very uncertain,S54,,,p-Naphtholbenzein,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3670,,AH -3673,CN(C)c1ccc(N=C2C=CC(=O)C=C2)cc1,pKAH1,-6.5,20,"In aq. H2SO4 solutions, quoted from literature",O6,Uncertain,S23,,,Phenol Blue,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3673,,AH -3673,CN(C)c1ccc(N=C2C=CC(=O)C=C2)cc1,pKAH3,4.8,30,"In aq. H2SO4 solutions, quoted from literature",O6,Uncertain,S23,,,Phenol Blue,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3673,,AH -3674,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,pKAH1,-5.3,20,,O6,Uncertain,S23,,,Phenolindophenol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3674,,AH -3674,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,pKAH2,0.95,20,,O6,Uncertain,S23,,,Phenolindophenol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3674,,AH -3674,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,pKAH3,8.1,20,,O6,Uncertain,S23,,,Phenolindophenol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3674,,AH -3681,CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-],pKAH1,2.63,20,From review of literature values,,,K52,,,Quinaldine Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3681,,AH -3683,Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N.[Cl-],pKAH1,6.4,25+1,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Safranin O,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3683,,AH -3686,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-],pKAH1,2.7,25+1,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Thioflavine T,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3686,,AH -3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH1,1.61,25,From review of literature values,O5,Approximate,M27,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3688,,AH -3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH1,1.51,25+1,"I=0.1, ""mixed"" constant",O3,Approximate,S1,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3688,,AH -3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH1,1.62,15,"I=0.1, ""mixed"" constant",O2,Uncertain,K45,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3688,,AH -3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH2,8.96,15,"I=0.1, ""mixed"" constant",O2,Uncertain,K45,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3688,,AH -3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH2,7.5,22.5+7.5,From review of literature values,,,K52,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3688,,AH -3695,NC(=O)NC(N)=O,pKAH1,>4,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,Biuret,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3695,,AH -3695,NC(=O)NC(N)=O,pKAH2,-0.88,25+2,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,Biuret,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3695,,AH -3696,C[As](C)(=O)O,pKAH1,1.57,25,"I=0.03, rate of hydrolysis of ethylene acetal",Kin,Approximate,K20,,,Cacodylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3696,,AH -3696,C[As](C)(=O)O,pKAH2,6.27,25,Using p-dinitrophenol,O2,Approximate,K20,,,Cacodylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3696,,AH -3696,C[As](C)(=O)O,pKAH2,6.27,25,I=0.1 to 3,"E2b, quin.",Approximate,K20,,,Cacodylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3696,,AH -3697,N#CN,pKAH1,1.1,29,C=0.05 to 0.1,E3c,Uncertain,S60,,,Cyanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3697,,AH -3697,N#CN,pKAH2,10.27,25,"From hydrolysis of sodium salt -Values for pK2 at other temperatures are calculated using the reaction isochore",C1,Uncertain,K1,,,Cyanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3697,,AH -3697,N#CN,pKAH2,-0.36,25,Hydrolysis of methyl acetate,Kin,Uncertain,G59,,,Cyanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3697,,AH -3698,CCN(C#N)CC,pKAH1,1.2,29,C=0.05 to 0.1,E3c,Uncertain,S60,,,"cyanamide, diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3698,,AH -3720,N=C(N)N,pKAH1,13.59,24.2,I=2,E3ah,Uncertain,H16,,,Guanidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3720,,AH -3720,N=C(N)N,pKAH1,13.6,25,"C=1, as sulphate",E3bg,Uncertain,A69,,,Guanidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3720,,AH -3726,CN(C)C(=N)N,pKAH1,13.4,25,"C=1, as sulphate",E3bg,Uncertain,A69,,,"guanidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3726,,AH -3726,CN(C)C(=N)N,pKAH1,14,25+2,C=0.03,E3bg,Very uncertain,D15,,,"guanidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3726,,AH -3728,CN(C)C(=N)N[N+](=O)[O-],pKAH1,-1.30,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B83,,,"guanidine, N,N-dimethyl-N'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3728,,AH -3736,N=C(N)Nc1ccccc1,pKAH1,10.77,25+2,C=0.03,E3bg,Uncertain,D15,,,"guanidine, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3736,,AH -3736,N=C(N)Nc1ccccc1,pKAH1,10.8,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"guanidine, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3736,,AH -3737,CN(C)C(=N)N(C)C,pKAH1,13.6,25,"C=1, as hydriodide",E3bg,Uncertain,A69,,,"guanidine, N,N,N',N'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3737,,AH -3738,CN=C(NC)N(C)C,pKAH1,13.9,25,"C=1, as hydriodide",E3bg,Uncertain,A69,,,"guanidine, N,N,N',N""-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3738,,AH -3740,CN=C(NC)NC,pKAH1,13.9,25,"C=1, as sulphate",E3bg,Uncertain,A69,,,"guanidine, N,N',N""-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3740,,AH -3740,CN=C(NC)NC,pKAH1,14,25,C=0.03,E3bg,Very uncertain,D15,,,"guanidine, N,N',N""-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3740,,AH -3746,CC(=O)NNc1ccccc1,pKAH1,1.3,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"hydrazine, 1-acetyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3746,,AH -3747,CCN(N)CC,pKAH1,7.71,30,"C=0.02 to 0.05, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3747,,AH -3748,CCNNCC,pKAH1,7.78,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N'-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3748,,AH -3749,CN(C)N,pKAH1,7.21,30,"C=0.02 to 0.05, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3749,,AH -3750,CNNC,pKAH1,7.52,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3750,,AH -3751,CCNN,pKAH1,7.99,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3751,,AH -3757,CNN,pKAH1,7.87,30,"C=0.02 to 0.05, ""mixed"" constant",E3bg,Uncertain,H48,,,"hydrazine, methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3757,,AH -3761,CN(C)N(C)C,pKB,7.70,not_stated,No details,E3b,Uncertain,C39,,,"hydrazine, tetramethyl-","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3.0,,perrin,perrin3761,,B -3762,CNN(C)C,pKAH1,6.56,30,"C=0.02 to 0.05, ""mixed"" constant",E3bg,Uncertain,H48,,,"hydrazine, trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3762,,AH -3762,CNN(C)C,pKB,7.22,not_stated,No details,E3b,Uncertain,C39,,,"hydrazine, trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4.0,,perrin,perrin3762,,B -3764,NC1=CC(=O)C(=O)c2ccccc21,pKAH1,1.57,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constant",pH-dependence of oxidn-redn potentials,Uncertain,F17,,,"1,2-Naphthoquinone, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3764,,AH -3768,CP(C)C,pKAH1,8.80,22+1,"C=0.2 to 1.8, as hydrochloride",E3bg,Uncertain,S46,,,"phosphine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3768,,AH -3769,NNC(N)=O,pKAH1,3.65,25,,,Uncertain,H12,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3769,,AH -3772,NC(N)=S,pKAH1,-1,25,Hydrolysis of methyl acetate,Kin,Uncertain,W6,,,Thiourea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3772,,AH -3773,C[SH]=C(N)N,pKAH1,9.78,20,C=0.025,E3bg,Approximate,A39,,,"thiourea, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3773,,AH -3773,C[SH]=C(N)N,pKAH1,9.81,25,C=0.06,E3bg,Approximate,H57,,,"thiourea, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3773,,AH -3774,C[SH]=C(N)Nc1ccccc1,pKAH1,7.11,20,C=0.006,E3bg,Approximate,A39,,,"thiourea, S-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin,perrin3774,,AH -3778,NC(N)=O,pKAH1,0.10,21,"C=0.1 to 0.5, I=0.1, concentration constant","E3b, quin.",Approximate,B45,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3778,,AH -3778,NC(N)=O,pKAH1,0.4,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3778,,AH -3778,NC(N)=O,pKAH1,0.12,25,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",Kin,Uncertain,S85,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3778,,AH -3778,NC(N)=O,pKAH1,0.18,25,Hydrolysis of methyl acetate,Kin,Uncertain,G59,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3778,,AH -3785,CNC(N)=O,pKAH1,0.9,25,Predicted from measurements in glacial acetric acid,,Uncertain,H9,,,"urea, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3785,,AH -3789,NC(=O)Nc1ccccc1,pKAH1,-0.3,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"urea, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5.0,,perrin,perrin3789,,AH -4004,CN(C)C,pKAH1,10.355,0,(m) A_0 obtained from plot of A versus c^(1/2),"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4004,,AH -4004,CN(C)C,pKAH1,9.801,25,(m) A_0 obtained from plot of A versus c^(1/2),"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4004,,AH -4004,CN(C)C,pKAH1,9.279,50,(m) A_0 obtained from plot of A versus c^(1/2),"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4004,,AH -4004,CN(C)C,pKAH1,10.561,50 (assumed),(m) pK of trimethylamine-d9,"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4004,,AH -4004,CN(C)C,pKAH1,9.987,25,(m) pK of trimethylamine-d9,"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4004,,AH -4004,CN(C)C,pKAH1,9.449,50,(m) pK of trimethylamine-d9,"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4004,,AH -4005,CC(=O)OCCN(C)C,pKAH1,8.35,25,C=1.3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-acetoxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4005,,AH -4005,CC(=O)OCCN(C)C,pKAH1,8.35,not stated,C=1.3x10-3M,E,Uncertain,G37,,,"ethane, 1-acetoxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4005,,AH -4006,CC(=O)SCCN(C)C,pKAH1,8.27,25,C=1-3x10-3 M,E3ag,Approximate,T4,,,"ethane, 1-acetylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4006,,AH -4007,CCN,pKAH1,10.79,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4007,,AH -4008,NCCNCCN,pKAH1,10.10,15,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH2,9.25,15,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH1,9.95,20,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH2,9.15,20,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH1,9.80,25,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH2,9.00,25,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH1,9.65,30,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH2,8.90,30,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH1,10.00,25,I=0.3,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH2,9.15,25,I=0.3,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH1,10.10,25,I=0.5,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH2,9.25,25,I=0.5,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH1,10.15,25,I=0.8,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH2,9.30,25,I=0.8,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH1,9.94,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R20,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH2,9.13,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R20,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH3,4.34,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R20,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH1,9.90,20,"C=0.001-0.01M, extrapolated to I=0",E3bg,Approximate,G4,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH2,8.75,20,"C=0.001-0.01M, extrapolated to I=0",E3bg,Approximate,G4,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4008,NCCNCCN,pKAH3,3.98,20,"C=0.001-0.01M, extrapolated to I=0",E3bg,Approximate,G4,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4008,,AH -4009,NCCCl,pKB,5.44,21,,E3bg,Approximate,R19,,,"ethane, 1-amino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4009,,B -4010,N#CCCN,pKAH1,7.8,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4010,,AH -4011,NCC(Cl)Cl,pKAH1,7.25,21,,E3bg,Approximate,R19,,,"ethane, 1-amino-2,2-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4011,,AH -4012,CCN(CC)CCN,pKAH1,9.93,25,"I=0.008-0.8 (NaClO4 KCl) (for K2) -I=0.005-0.039 (for k1)",E3bg,Approximate,"N15, N16",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4012,,AH -4012,CCN(CC)CCN,pKAH2,6.513,25,"I=0.008-0.8 (NaClO4 KCl) (for K2) -I=0.005-0.039 (for k1)",E3bg,Approximate,"N15, N16",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4012,,AH -4013,NCC(F)F,pKAH1,7.09,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2,2-difluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4013,,AH -4014,NCCNCCNCCNCCN,pKAH1,9.68,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4014,,AH -4014,NCCNCCNCCNCCN,pKAH2,9.10,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4014,,AH -4014,NCCNCCNCCNCCN,pKAH3,8.08,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4014,,AH -4014,NCCNCCNCCNCCN,pKAH4,4.72,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4014,,AH -4014,NCCNCCNCCNCCN,pKAH5,2.98,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4014,,AH -4015,NCCF,pKAH1,8.79,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4015,,AH -4016,NCCO,pKAH1,10.1362,5,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4016,,AH -4016,NCCO,pKAH1,9.8062,15,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4016,,AH -4016,NCCO,pKAH1,9.4994,25,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4016,,AH -4016,NCCO,pKAH1,9.2117,35,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4016,,AH -4016,NCCO,pKAH1,8.9336,45,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4016,,AH -4016,NCCO,pKAH1,9.48,25,"(m), I=0.02 to 0.08",E3ag,Approximate,D17,,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4016,,AH -4016,NCCO,pKAH1,9.56,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4016,,AH -4016,NCCO,pKAH1,9.56,23,"C=0.01M, I=0.011",E3dg,Approximate,I3,,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4016,,AH -4017,N=C(CCN)NO,pKAH1,9.15,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-amino-2-(N-hydroxyamidino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4017,,AH -4017,N=C(CCN)NO,pKAH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-amino-2-(N-hydroxyamidino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4017,,AH -4018,NCCNCCO,pKAH1,9.52,25,I=0.1(KNO3); concentration constants,E3bg,Uncertain,G38,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4018,,AH -4018,NCCNCCO,pKAH2,6.49,25,I=0.1(KNO3); concentration constants,E3bg,Uncertain,G38,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4018,,AH -4018,NCCNCCO,pKAH1,9.56,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N18,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4018,,AH -4018,NCCNCCO,pKAH2,6.34,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N18,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4018,,AH -4019,COCCN,pKAH1,9.4,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4019,,AH -4020,CNCCN,pKAH1,10.14,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4020,,AH -4020,CNCCN,pKAH2,7.26,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4020,,AH -4022,C[Se]CCN,pKAH1,9.53,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,T8,,,"ethane, 1-amino-2-methylseleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4022,,AH -4024,NCC(Cl)(Cl)Cl,pKB,8.74,20,,E3bg,Approximate,R19,,,"ethane, 1-amino-2,2,2-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4024,,B -4025,NCC(F)(F)F,pKAH1,5.59,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4025,,AH -4025,NCC(F)(F)F,pKB,8.4,25,C=0.05M,E3bg,Approximate,R19,,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4025,,B -4026,NCCNCCNCCN,pKAH1,9.80,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4026,,AH -4026,NCCNCCNCCN,pKAH2,9.26,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4026,,AH -4026,NCCNCCNCCN,pKAH3,6.76,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4026,,AH -4026,NCCNCCNCCN,pKAH4,3.55,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4026,,AH -4027,CCN(CC)CCN(CC)CC,pKAH1,9.67,25,"I=0 -Values given for temp range 15-45 C",E,,J6,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4027,,AH -4027,CCN(CC)CCN(CC)CC,pKAH2,6.13,25,"I=0 -Values given for temp range 15-45 C",E,,J6,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4027,,AH -4028,CN(C)CCN(C)C,pKAH1,9.14,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4028,,AH -4028,CN(C)CCN(C)C,pKAH2,5.90,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4028,,AH -4028,CN(C)CCN(C)C,pKAH1,9.15,25,I=0,,,N9,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4028,,AH -4028,CN(C)CCN(C)C,pKAH2,5.59,25,I=0,,,N9,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4028,,AH -4029,CCNCCNCC,pKAH1,10.16,25,"I=0.019-2.0(NaClO4) (for K1) -I=0.001-2.0(NaClO4), (for K2)",E3bg,Approximate,N13,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4029,,AH -4029,CCNCCNCC,pKAH2,6.96,25,"I=0.019-2.0(NaClO4) (for K1) -I=0.001-2.0(NaClO4), (for K2)",E3bg,Approximate,N13,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4029,,AH -4030,OCCNCCNCCO,pKAH1,9.24,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4030,,AH -4030,OCCNCCNCCO,pKAH2,6.26,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4030,,AH -4031,CNCCNC,pKAH1,9.88,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4031,,AH -4031,CNCCNC,pKAH2,7.01,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4031,,AH -4031,CNCCNC,pKAH1,10.03,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N10,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4031,,AH -4031,CNCCNC,pKAH2,6.80,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N10,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4031,,AH -4032,CCCC(=O)OCCN(C)C,pKAH1,8.31,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-butyryloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4032,,AH -4033,CCCC(=O)SCCN(C)C,pKAH1,8.32,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-butyrylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4033,,AH -4034,CNCCC#N,pKAH1,8.1,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-cyano-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4034,,AH -4035,NCCN,pKAH1,9.922,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4035,,AH -4035,NCCN,pKAH2,6.859,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4035,,AH -4035,NCCN,pKAH1,9.933,25,"I=0.010-2.04(NaClO4, KCl)",E3bg,Approximate,"N12, N16",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4035,,AH -4035,NCCN,pKAH2,6.837,25,"I=0.010-2.04(NaClO4, KCl)",E3bg,Approximate,"N12, N16",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4035,,AH -4035,NCCN,pKAH1,9.98,25,"I=0.5(KNO3), , ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4035,,AH -4035,NCCN,pKAH2,7.28,25,"I=0.5(KNO3), , ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4035,,AH -4036,CCOP(=S)(OCC)OCCN(C)C,pKAH1,8.12,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T6,,,"ethane, 1-diethoxyphosphinothioyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4036,,AH -4037,CCOP(=O)(CCN(CC)CC)OCC,pKAH1,8.2,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, 1-diethoxyphosphinyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4037,,AH -4039,CCOP(=O)(OCC)OCCN(CC)CC,pKAH1,8.4,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, 1-diethoxyphosphinyloxy-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4039,,AH -4040,CCOP(=O)(OCC)OCCN(C)C,pKAH1,8.0,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, 1-diethoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4040,,AH -4040,CCOP(=O)(OCC)OCCN(C)C,pKAH1,8.03,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diethoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4040,,AH -4041,CCOP(=O)(OCC)SCCN(C)C,pKAH1,7.73,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diethoxyphosphinylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4041,,AH -4042,CCN(CC)CC,pKAH1,11.387,0,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4042,CCN(CC)CC,pKAH1,11.114,10,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4042,CCN(CC)CC,pKAH1,10.848,20,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4042,CCN(CC)CC,pKAH1,10.589,30,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4042,CCN(CC)CC,pKAH1,10.333,40,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4042,CCN(CC)CC,pKAH1,10.085,50,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4042,CCN(CC)CC,pKAH1,10.82,25,"(m), I=0.10 to 1.03, m=0.02, 0.04",E,,P50,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4042,CCN(CC)CC,pKAH1,10.994,15,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,Thermodynamic quantities are derived from the results,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4042,CCN(CC)CC,pKAH1,10.778,25,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,Thermodynamic quantities are derived from the results,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4042,CCN(CC)CC,pKAH1,10.554,35,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,Thermodynamic quantities are derived from the results,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4042,,AH -4043,CCN(CC)CCO,pKAH1,10.437,,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4043,CCN(CC)CCO,pKAH1,10.176,10,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4043,CCN(CC)CCO,pKAH1,9.926,20,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4043,CCN(CC)CCO,pKAH1,9.687,30,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4043,CCN(CC)CCO,pKAH1,9.458,40,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4043,CCN(CC)CCO,pKAH1,9.239,50,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4043,CCN(CC)CCO,pKAH1,9.028,60,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4043,CCN(CC)CCO,pKAH1,9.75,25,"(m), I=0.10 to 0.30",E3ag,Approximate,D17,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4043,CCN(CC)CCO,pKAH1,9.82,25,"(m), I=0.10 to 0.30",E3b,Approximate,C16,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4043,CCN(CC)CCO,pKAH1,9.6,not_stated,"(m), I=0.10 to 0.30",E,Uncertain,G37,Thermodynamic quantities are derived from the results,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4043,,AH -4044,CCN(CC)CCNC,pKAH1,9.92,25,I=0,,,N9,,,"ethane, 1-diethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4044,,AH -4044,CCN(CC)CCNC,pKAH2,6.48,25,I=0,,,N9,,,"ethane, 1-diethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4044,,AH -4045,CC(C)OP(=O)(OCCN(C)C)OC(C)C,pKAH1,8.06,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diisopropoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4045,,AH -4046,CC(C)OP(=O)(OC(C)C)SCCN(C)C,pKAH1,7.7,25,"I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diisopropoxyphosphinylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4046,,AH -4049,CN(C)CCO,pKAH1,9.23,25,,E3ag,Approximate,D17,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4049,,AH -4049,CN(C)CCO,pKAH1,9.26,25,,E3b,Approximate,C16,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4049,,AH -4049,CN(C)CCO,pKAH1,9.15,not_stated,,E,Uncertain,G37,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4049,,AH -4050,COCCN(C)C,pKAH1,8.96,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4050,,AH -4053,CCC(=O)OCCN(C)C,pKAH1,8.29,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-dimethylamino-2-propionyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4053,,AH -4055,CN(C)CC(F)(F)F,pKAH1,4.75,,No details,,Uncertain,B52,,,"ethane, 1-dimethylamino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4055,,AH -4056,CCNCC,pKAH1,11.38,15,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,,,"ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4056,,AH -4056,CCNCC,pKAH1,10.797,35,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,,,"ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4056,,AH -4057,CCNCCO,pKAH1,10.714,0,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4057,,AH -4057,CCNCCO,pKAH1,10.4,10,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4057,,AH -4057,CCNCCO,pKAH1,10.102,20,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4057,,AH -4057,CCNCCO,pKAH1,9.822,30,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4057,,AH -4057,CCNCCO,pKAH1,9.557,40,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4057,,AH -4057,CCNCCO,pKAH1,9.306,50,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4057,,AH -4057,CCNCCO,pKAH1,9.067,60,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4057,,AH -4057,CCNCCO,pKAH1,9.85,25,(m) I=0.10 to 0.25,E3ag,Approximate,D17,Thermodynamic quantities are derived from the results,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4057,,AH -4060,OCCNCCO,pKAH1,8.88,,,E3ag,Approximate,D17,,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4060,,AH -4060,OCCNCCO,pKAH1,8.88,,,E3b,Approximate,C16,,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4060,,AH -4060,OCCNCCO,pKAH1,9.17,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4060,,AH -4060,OCCNCCO,pKAH1,9.05,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4060,,AH -4060,OCCNCCO,pKAH1,8.97,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4060,,AH -4060,OCCNCCO,pKAH1,8.78,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4060,,AH -4060,OCCNCCO,pKAH1,8.58,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4060,,AH -4060,OCCNCCO,pKAH1,8.4,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4060,,AH -4063,CNCCO,pKAH1,9.77,25,,E3ag,Approximate,D17,,,"ethane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4063,,AH -4063,CNCCO,pKAH1,9.88,25,,E3b,Approximate,C16,,,"ethane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4063,,AH -4064,CNCC(F)(F)F,pKAH1,6.05,,No details,,Uncertain,B52,,,"ethane, 1,1,1-trifluoro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4064,,AH -4065,CCNC[Si](C)(C)C,pKAH1,11.12,25,,E,,P50,,,"ethane, trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4065,,AH -4074,CCN(CC)CCN(CC)CCN(CC)CC,pKAH1,9.80,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4074,,AH -4074,CCN(CC)CCN(CC)CCN(CC)CC,pKAH2,8.68,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4074,,AH -4074,CCN(CC)CCN(CC)CCN(CC)CC,pKAH3,3.41,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4074,,AH -4076,CCN(CC)CCNCCN(CC)CC,pKAH1,9.73,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4076,,AH -4076,CCN(CC)CCNCCN(CC)CC,pKAH2,8.56,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4076,,AH -4076,CCN(CC)CCNCCN(CC)CC,pKAH3,3.59,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4076,,AH -4078,C[N+](C)(C)CCN.Cl.[Cl-],pKAH1,7.68,0,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,(2-Aminoethyl) trimethylammonium chloride hydrochloride,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4078,,AH -4078,C[N+](C)(C)CCN.Cl.[Cl-],pKAH1,7.1,20,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,(2-Aminoethyl) trimethylammonium chloride hydrochloride,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4078,,AH -4078,C[N+](C)(C)CCN.Cl.[Cl-],pKAH1,6.68,37,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,(2-Aminoethyl) trimethylammonium chloride hydrochloride,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4078,,AH -4080,CC(=O)OCCCN(C)C,pKAH1,9.0,not_stated,,E,Uncertain,G37,,,"propane, 1-acetoxy-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4080,,AH -4081,CC(=O)OC(C)CN(C)C,pKAH1,8.32,25,C=1.3*10-3M,E3ag,Approximate,T4,,,"propane, 2-acetoxy-1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4081,,AH -4083,CC(C)C(O)C(=N)N,pKAH1,11.35,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Approximate,G24,,,"propane, 1-amidino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4083,,AH -4083,CC(C)C(O)C(=N)N,pKAH2,13.09,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Uncertain,G24,,,"propane, 1-amidino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4083,,AH -4084,CCCN,pKAH1,11.379,0,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4084,,AH -4084,CCCN,pKAH1,11.097,10,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4084,,AH -4084,CCCN,pKAH1,10.789,20,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4084,,AH -4084,CCCN,pKAH1,10.403,30,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4084,,AH -4084,CCCN,pKAH1,10.087,40,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4084,,AH -4084,CCCN,pKAH1,9.788,50,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4084,,AH -4084,CCCN,pKAH1,10.74,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,Thermodynamic quantities are derived from the results,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4084,,AH -4085,NCCCNCCCN,pKAH1,10.65,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,V2,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4085,,AH -4085,NCCCNCCCN,pKAH2,9.57,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,V2,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4085,,AH -4085,NCCCNCCCN,pKAH3,7.72,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,V2,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4085,,AH -4087,CC(C#N)CN,pKAH1,7.75,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4087,,AH -4088,CC(N)CC#N,pKAH1,7.85,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 2-amino-1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4088,,AH -4089,CCN(CC)CCCN,pKAH1,10.66,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH2,8.52,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH1,10.56,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH2,8.44,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH1,10.44,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH2,8.34,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH1,10.37,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH2,8.24,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH1,10.28,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH2,8.09,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH1,10.19,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4089,CCN(CC)CCCN,pKAH2,7.83,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4089,,AH -4090,NC(CO)(CO)CO,pKAH1,8.8553,23+1 (assumed),"(m), I=0.02-0.10 corrected for complex formation with Ag",O,Approximate,I3,Thermodynamic quantities are derived from the results,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,8.6792,5,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,8.5158,10,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,8.3602,15,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,8.2124,20,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,8.0686,25,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,7.9336,30,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,7.8006,35,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,7.6756,40,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,7.5515,45,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,7.438,50,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,7.3204,55,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,7.2098,60,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4090,NC(CO)(CO)CO,pKAH1,8.12,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,Thermodynamic quantities are derived from the results,"- Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4090,,AH -4091,CC(C)(C)CN,pKAH1,9.85,25,,E,,P50,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4091,,AH -4092,CN(C)CCCN,pKAH1,10.48,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH2,8.17,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH1,10.37,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH2,8.02,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH1,10.23,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH2,7.98,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH1,10.08,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH2,7.80,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH1,9.94,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH2,7.67,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH1,9.73,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4092,CN(C)CCCN,pKAH2,7.55,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4092,,AH -4093,CC(O)CN,pKAH1,10.277,,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4093,,AH -4093,CC(O)CN,pKAH1,9.937,10,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4093,,AH -4093,CC(O)CN,pKAH1,9.619,20,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4093,,AH -4093,CC(O)CN,pKAH1,9.324,30,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4093,,AH -4093,CC(O)CN,pKAH1,9.046,40,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4093,,AH -4093,CC(O)CN,pKAH1,8.787,50,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4093,,AH -4093,CC(O)CN,pKAH1,8.541,60,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4093,,AH -4094,NCCCO,pKAH1,10.16,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4094,,AH -4094,NCCCO,pKAH1,10.11,23+1,"C=0.01M, I=0.011",E3dg,Approximate,I3,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4094,,AH -4097,NCCCNCCO,pKAH1,10.190,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N17,,,"propane, 1-amino-3-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4097,,AH -4097,NCCCNCCO,pKAH2,7.949,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N17,,,"propane, 1-amino-3-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4097,,AH -4098,CC(N)(CO)CO,pKAH1,9.599,0,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4098,,AH -4098,CC(N)(CO)CO,pKAH1,9.257,10,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4098,,AH -4098,CC(N)(CO)CO,pKAH1,8.941,20,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4098,,AH -4098,CC(N)(CO)CO,pKAH1,8.649,30,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4098,,AH -4098,CC(N)(CO)CO,pKAH1,8.377,40,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4098,,AH -4098,CC(N)(CO)CO,pKAH1,8.125,50,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4098,,AH -4098,CC(N)(CO)CO,pKAH1,7.891,60,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4098,,AH -4099,CC(C)(N)CO,pKAH1,10.562,0,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4099,,AH -4099,CC(C)(N)CO,pKAH1,10.194,10,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4099,,AH -4099,CC(C)(N)CO,pKAH1,9.853,20,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4099,,AH -4099,CC(C)(N)CO,pKAH1,9.535,30,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4099,,AH -4099,CC(C)(N)CO,pKAH1,9.24,40,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4099,,AH -4099,CC(C)(N)CO,pKAH1,8.963,50,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4099,,AH -4099,CC(C)(N)CO,pKAH1,8.705,60,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4099,,AH -4100,CC(C)CN,pKAH1,10.48,25,,E3b,Approximate,C16,,,"propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4100,,AH -4101,CC(C)(C)N,pKAH1,11.439,5,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4101,,AH -4101,CC(C)(C)N,pKAH1,11.24,10,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4101,,AH -4101,CC(C)(C)N,pKAH1,11.048,15,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4101,,AH -4101,CC(C)(C)N,pKAH1,10.862,20,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4101,,AH -4101,CC(C)(C)N,pKAH1,10.685,25,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4101,,AH -4101,CC(C)(C)N,pKAH1,10.511,30,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4101,,AH -4101,CC(C)(C)N,pKAH1,10.341,35,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4101,,AH -4102,NCC(Cl)(Cl)C(Cl)(Cl)Cl,pKB,7.42,23,,E3bg,Approximate,R19,,,"propane, 1-amino-2,2,3,3,3-pentachloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4102,,B -4103,CCCNCCCN,pKAH1,10.92,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH2,8.80,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH1,10.57,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH2,8.53,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH1,10.45,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH2,8.42,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH1,10.32,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH2,8.3,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH1,10.16,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH2,8.19,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH1,9.92,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4103,CCCNCCCN,pKAH2,7.89,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4103,,AH -4104,NCC(Cl)(Cl)CCl,pKB,8.0,23,,E3bg,Approximate,R19,,,"propane, 1-amino-2,2,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4104,,B -4105,NCCCNCCCNCCCN,pKAH1,10.61,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4105,,AH -4105,NCCCNCCCNCCCN,pKAH2,9.98,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4105,,AH -4105,NCCCNCCCNCCCN,pKAH3,8.69,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4105,,AH -4105,NCCCNCCCNCCCN,pKAH4,7.35,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4105,,AH -4106,CC(C)(C)NCCCNC(C)(C)C,pKAH1,1.27,20,,E3bg,Approximate,E23,,,"propane, 1,3-bis(t-butylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4106,,AH -4106,CC(C)(C)NCCCNC(C)(C)C,pKAH2,9.34,20,,E3bg,Approximate,E23,,,"propane, 1,3-bis(t-butylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4106,,AH -4107,CN(C)CCCN(C)C,pKAH1,9.91,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH2,7.70,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH1,9.82,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH2,7.65,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH1,9.74,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH2,7.51,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH1,9.66,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH2,7.43,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH1,9.52,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH2,7.36,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH1,9.47,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4107,CN(C)CCCN(C)C,pKAH2,7.21,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4107,,AH -4108,CCNCCCNCC,pKAH1,10.87,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH2,8.97,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH1,10.74,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH2,8.77,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH1,10.63,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH2,8.68,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH1,10.47,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH2,8.51,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH1,10.38,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH2,8.42,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH1,10.18,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4108,CCNCCCNCC,pKAH2,8.24,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4108,,AH -4113,CCCC(=O)OC(C)CN(C)C,pKAH1,8.27,25,C=1-2x10-3M,E3ag,Approximate,T4,,,"propane, 2-butyryloxy-1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4113,,AH -4114,CC(N)CN,pKAH1,9.720,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH2,6.607,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH1,9.91,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH2,7.06,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH1,10.298,10,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH2,7.051,10,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH1,9.817,25,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH2,6.607,25,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH1,9.436,40,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH2,6.235,40,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH1,9.084,50,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4114,CC(N)CN,pKAH2,5.900,50,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4114,,AH -4115,NCCCN,pKAH1,10.55,25,"I=0.5(KNO3). ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH2,8.88,25,"I=0.5(KNO3). ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH1,10.51,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH2,8.48,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH1,10.64,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH2,8.65,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH1,10.48,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH2,8.54,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH1,10.34,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH2,8.44,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH1,10.22,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH2,8.23,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH1,10.13,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH2,8.12,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH1,9.97,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4115,NCCCN,pKAH2,7.88,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4115,,AH -4116,NCC(CN)CN,pKAH1,10.38,20,I=0.1(NaNO3) Insufficient details,,Uncertain,A34,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4116,,AH -4116,NCC(CN)CN,pKAH2,8.56,20,I=0.1(NaNO3) Insufficient details,,Uncertain,A34,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4116,,AH -4116,NCC(CN)CN,pKAH3,6.43,20,I=0.1(NaNO3) Insufficient details,,Uncertain,A34,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4116,,AH -4117,NCC(CN)(CN)CN,pKAH1,9.89,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4117,,AH -4117,NCC(CN)(CN)CN,pKAH2,8.17,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4117,,AH -4117,NCC(CN)(CN)CN,pKAH3,5.67,25 (assumed),"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4117,,AH -4117,NCC(CN)(CN)CN,pKAH4,3.03,25 (assumed),"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4117,,AH -4118,CC(C)(N)CN,pKAH1,9.820,25,I=0.02-2.0(NaClO4),E,Approximate,N8,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4118,,AH -4118,CC(C)(N)CN,pKAH2,6.246,25,I=0.02-2.0(NaClO4),E,Approximate,N8,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4118,,AH -4118,CC(C)(N)CN,pKAH1,9.420,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4118,,AH -4118,CC(C)(N)CN,pKAH2,6.178,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4118,,AH -4119,CCOP(=O)(CCCN(CC)CC)OCC,pKAH1,9.35,25,C=0.0025M,E3bg,Approximate,A3,,,"propane, 1-diethoxyphosphinyl-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4119,,AH -4120,CCOP(=O)(OCC)OCCCN(CC)CC,pKAH1,9.4,25,C=0.0025M,E3bg,Approximate,A3,,,"propane, 1-diethoxyphosphinyloxy-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4120,,AH -4122,OCCNC(CO)(CO)CO,pKAH1,7.83,25,C=0.01M,E3bg,Approximate,L19,,,"propane, 1,3-dihydroxy-2-(2-hydroxyethyl)amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4122,,AH -4123,CN(C)CC(C)(C)C,pKAH1,9.75,25,,E,,P50,,,"propane, 1-dimethylamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4123,,AH -4124,CN(C)CCCO,pKAH1,9.3,not_stated,,E,Uncertain,G37,,,"propane, 1-dimethylamino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4124,,AH -4125,COCCCN(C)C,pKAH1,9.36,25,C=0.05M,E3bg,Approximate,L35,,,"propane, 1-dimethylamino-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4125,,AH -4126,CCC(=O)OC(C)CN(C)C,pKAH1,8.26,25,C=1-3x10-3M,E3ag,Approximate,T4,,,1-dimethylamino-2-propionyloxy- Propane,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4126,,AH -4127,CCCN(CCC)CCC,pKAH1,10.66,25,,E3b,Approximate,C16,,,"propane, dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4127,,AH -4128,C=CC(C)(C)NC(C)(C)C=C,pKAH1,10.1,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethenyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4128,,AH -4130,C#CC(C)(C)NC(C)(C)C=C,pKAH1,8.2,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethynyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4130,,AH -4135,CC(C)=NO,pKAH1,1.92,20,"Computed from eqm. hydrolysis data of Olander, Z. Physik. Chem., 129, 1(1927)",Analysis,Uncertain,C25,,,"propane, 2-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4135,,AH -4136,CC(C)NC(C)C,pKAH1,11.2,25,,E3bg,Approximate,C16,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4136,,AH -4137,CCCNCCNCCNC(C)C,pKAH1,10.21,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4137,,AH -4137,CCCNCCNCCNC(C)C,pKAH2,9.01,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4137,,AH -4137,CCCNCCNCCNC(C)C,pKAH3,3.92,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4137,,AH -4138,NCC(Cl)=C(Cl)Cl,pKB,6.72,22,,E3bg,Approximate,R19,,,"prop-2-ene, 1-amino-2,3,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4138,,B -4141,CC(=O)OCCCCN(C)C,pKAH1,9.35,not_stated,,E,Uncertain,G37,,,"butane, 1-acetoxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4141,,AH -4142,CC(C)C(C)(O)C(=N)N,pKAH1,11.6,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Approximate,G24,,,"butane, 2-amidino-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4142,,AH -4142,CC(C)C(C)(O)C(=N)N,pKAH2,13.26,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Uncertain,G24,,,"butane, 2-amidino-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4142,,AH -4143,CCCCN,pKAH1,11.568,0,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4143,CCCCN,pKAH1,11.177,10,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4143,CCCCN,pKAH1,10.812,20,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4143,CCCCN,pKAH1,10.471,30,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4143,CCCCN,pKAH1,10.15,40,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4143,CCCCN,pKAH1,9.85,50,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4143,CCCCN,pKAH1,10.77,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4143,CCCCN,pKAH1,10.998,15,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN",Approximate,D12,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4143,CCCCN,pKAH1,10.653,25,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN",Approximate,D12,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4143,CCCCN,pKAH1,10.351,35,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN",Approximate,D12,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4143,,AH -4144,CCC(CNCCN)(CNCCN)CNCCN,pKAH1,10.39,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4144,,AH -4144,CCC(CNCCN)(CNCCN)CNCCN,pKAH2,9.56,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4144,,AH -4144,CCC(CNCCN)(CNCCN)CNCCN,pKAH3,8.79,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4144,,AH -4144,CCC(CNCCN)(CNCCN)CNCCN,pKAH4,6.54,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4144,,AH -4144,CCC(CNCCN)(CNCCN)CNCCN,pKAH5,4.25,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4144,,AH -4144,CCC(CNCCN)(CNCCN)CNCCN,pKAH6,1.5,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4144,,AH -4145,NCCCCO,pKAH1,10.38,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"butane, 1-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4145,,AH -4146,CCC(N)CO,pKAH1,10.353,0,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4146,,AH -4146,CCC(N)CO,pKAH1,9.999,10,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4146,,AH -4146,CCC(N)CO,pKAH1,9.672,20,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4146,,AH -4146,CCC(N)CO,pKAH1,9.365,30,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4146,,AH -4146,CCC(N)CO,pKAH1,9.077,40,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4146,,AH -4146,CCC(N)CO,pKAH1,8.808,50,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4146,,AH -4146,CCC(N)CO,pKAH1,8.555,60,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4146,,AH -4147,CCCCNC(N)CC,pKAH1,10.94,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH2,8.83,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH1,10.83,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH2,8.74,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH1,10.66,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH2,8.58,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH1,10.38,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH2,8.41,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH1,10.36,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH2,8.35,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH1,10.13,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4147,CCCCNC(N)CC,pKAH2,8.05,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4147,,AH -4150,CCC(C)NC(C)CC,pKAH1,10.91,25,,E3b,Approximate,C16,,,"butane, 2-sec-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4150,,AH -4151,CCC(C)NCCNC(C)CC,pKAH1,10.18,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4151,,AH -4151,CCC(C)NCCNC(C)CC,pKAH2,9.08,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4151,,AH -4151,CCC(C)NCCNC(C)CC,pKAH3,3.60,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4151,,AH -4156,CCC(N)CN,pKAH1,9.388,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"butane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4156,,AH -4156,CCC(N)CN,pKAH2,6.399,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"butane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4156,,AH -4157,CC(N)CCN,pKAH1,10.50,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"butane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4157,,AH -4157,CC(N)CCN,pKAH2,8.42,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"butane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4157,,AH -4158,NCCCCN,pKAH1,10.804,25,"I=0.5(KNO3), C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4158,,AH -4158,NCCCCN,pKAH2,9.634,25,"I=0.5(KNO3), C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4158,,AH -4159,CC(C)(N)C(C)(C)N,pKAH1,10.40,0,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4159,CC(C)(N)C(C)(C)N,pKAH2,6.90,0,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4159,CC(C)(N)C(C)(C)N,pKAH1,10.18,10,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4159,CC(C)(N)C(C)(C)N,pKAH2,6.7,10,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4159,CC(C)(N)C(C)(C)N,pKAH1,9.88,20,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4159,CC(C)(N)C(C)(C)N,pKAH2,6.4,20,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4159,CC(C)(N)C(C)(C)N,pKAH1,9.7,30,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4159,CC(C)(N)C(C)(C)N,pKAH2,6.25,30,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4159,CC(C)(N)C(C)(C)N,pKAH1,9.56,40,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4159,CC(C)(N)C(C)(C)N,pKAH2,6.1,40,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4159,,AH -4160,CCC(N)(CC)CN,pKAH1,10.08,,,E3b,,K20,,,"butane, 1,2-diamino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4160,,AH -4160,CCC(N)(CC)CN,pKAH2,6.62,,,E3b,,K20,,,"butane, 1,2-diamino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4160,,AH -4161,CCCCN(CCCC)CCCC,pKB,5.4,,,,,P51,,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4161,,B -4162,CN(C)CCCCO,pKAH1,9.55,not_stated,,E,Uncertain,G37,,,"butane, 1-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4162,,AH -4173,CC(C)CCNCCC(C)C,pKAH1,10.92,25,,E3b,Approximate,C16,,,"butane, 1-isopentylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4173,,AH -4174,CCCCNC,pKAH1,10.9,25,,E3b,Approximate,C16,,,"butane, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4174,,AH -4175,C=CC(C)(C)NC(C)(C)CC,pKAH1,10.8,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"butane, 2-methyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4175,,AH -4177,CCC(C)CNC(C)(C)CC,pKAH1,11.6,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"butane, 2-methyl-2-(2-methylbutyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4177,,AH -4178,CC#CCN(C)C,pKAH1,8.28,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"but-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4178,,AH -4179,C#CC(C)(C)N(C)C,pKAH1,7.96,25,Extrapolation from results in CH3OH-water mixtures,E3bg,Approximate,K37,,,"but-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4179,,AH -4180,CCCCCN,pKAH1,10.79,20,"C=0.05M, I=<0.04",E3bh,Approximate,A30,,,"pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4180,,AH -4181,NCCCCCO,pKAH1,10.61,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"pentane, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4181,,AH -4182,NCCCCCN,pKAH1,10.916,25,"I=0.5(KNO3), C=0.01M, ""mixed"" constants",E3bg,Approximate,B13,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4182,,AH -4182,NCCCCCN,pKAH2,10.050,25,"I=0.5(KNO3), C=0.01M, ""mixed"" constants",E3bg,Approximate,B13,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4182,,AH -4182,NCCCCCN,pKAH1,10.93,25,Extrapolated to C=0,E3bg,Approximate,G4,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4182,,AH -4182,NCCCCCN,pKAH2,10.05,25,Extrapolated to C=0,E3bg,Approximate,G4,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4182,,AH -4187,CCC(CC)NCCNCCNC(CC)CC,pKAH1,10.12,20,"C=0.001-0.009M, extrapolated to I=0",E3bg,Approximate,G3,,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4187,,AH -4187,CCC(CC)NCCNCCNC(CC)CC,pKAH2,8.87,20,"C=0.001-0.009M, extrapolated to I=0",E3bg,Approximate,G3,,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4187,,AH -4187,CCC(CC)NCCNCCNC(CC)CC,pKAH3,3.25,20 (assumed),"C=0.001-0.009M, extrapolated to I=0",E3bg,Uncertain,G3,,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4187,,AH -4189,CCC#CCN(C)C,pKAH1,7.98,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"pent-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4189,,AH -4190,CC#CC(C)(C)N(C)C,pKAH1,8.91,25,Extrapolation from results in CH3-OH mixtures,E3bg,Approximate,K37,,,"pent-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4190,,AH -4191,CCC(C)CC(C)N,pKB,3.46,not_stated,,E3dg,Uncertain,C10,,,"hexane, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4191,,B -4193,NCCCCCCN,pKAH1,11.024,25,"I=0.5(KNO3) C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4193,,AH -4193,NCCCCCCN,pKAH2,10.242,25,"I=0.5(KNO3) C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4193,,AH -4197,CCC#CC(C)(C)N(C)C,pKAH1,8.79,25,Extrapolation from results in CH3OH-water mixtures,E3bg,Approximate,K37,,,"hex-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4197,,AH -4198,CCCCCC(C)N,pKB,3.52,not_stated,,E3dg,Uncertain,C10,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4198,,B -4207,CCCCCCCCCCCCN,pKB,3.37,25,,,,M23,,,"dodecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4207,,B -4219,NC1CC1,pKAH1,9.10,25,,,,L36,,,"cyclopropane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4219,,AH -4226,NC1CCC1,pKAH1,3.96,25,,E3dg,Uncertain,W17,,,"cyclobutane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4226,,AH -4227,NC1CCCC1,pKAH1,10.65,25,,E3b,Approximate,C16,,,"cyclopentane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4227,,AH -4228,NCCNCC1CCCC1,pKAH1,10.41,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4228,,AH -4228,NCCNCC1CCCC1,pKAH2,7.30,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4228,,AH -4229,C1CCC(NC2CCCC2)C1,pKAH1,10.93,25,,E3b,Approximate,C16,,,"cyclopentane, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4229,,AH -4230,C1CCC(NCCNC2CCCC2)C1,pKAH1,10.36,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4230,,AH -4230,C1CCC(NCCNC2CCCC2)C1,pKAH2,7.37,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4230,,AH -4231,C1CCC(CNCCNCC2CCCC2)C1,pKAH1,10.34,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4231,,AH -4231,C1CCC(CNCCNCC2CCCC2)C1,pKAH2,7.41,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4231,,AH -4233,NC1CCCCC1,pKAH1,10.63,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4233,,AH -4234,NCCNCCC1CCCCC1,pKAH1,10.36,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4234,,AH -4234,NCCNCCC1CCCCC1,pKAH2,7.30,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4234,,AH -4235,NCCNCC1CCCCC1,pKAH1,10.47,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4235,,AH -4235,NCCNCC1CCCCC1,pKAH2,7.38,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4235,,AH -4236,CC1CCCCC1CNCCN,pKAH1,10.30,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, 1-(aminoethylaminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4236,,AH -4236,CC1CCCCC1CNCCN,pKAH2,7.25,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, 1-(aminoethylaminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4236,,AH -4238,C1CCC(NC2CCCCC2)CC1,pKAH1,11.25,25,,E3b,Approximate,C16,,,"cyclohexane, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4238,,AH -4239,C1CCC(NCCNC2CCCCC2)CC1,pKAH1,10.30,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4239,,AH -4239,C1CCC(NCCNC2CCCCC2)CC1,pKAH2,7.60,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4239,,AH -4240,C1CCC(NCCNCCNC2CCCCC2)CC1,pKAH1,10.1,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Uncertain,G3,,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4240,,AH -4240,C1CCC(NCCNCCNC2CCCCC2)CC1,pKAH2,9.20,20 (assumed),"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4240,,AH -4240,C1CCC(NCCNCCNC2CCCCC2)CC1,pKAH3,3.40,20 (assumed),"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4240,,AH -4241,C1CCC(CNCCNCC2CCCCC2)CC1,pKAH1,10.27,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4241,,AH -4241,C1CCC(CNCCNCC2CCCCC2)CC1,pKAH2,7.43,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4241,,AH -4249,CC1CCCCC1NCCNCCNC1CCCCC1C,pKAH1,10.10,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Uncertain,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4249,,AH -4249,CC1CCCCC1NCCNCCNC1CCCCC1C,pKAH2,9.10,20 (assumed),"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4249,,AH -4249,CC1CCCCC1NCCNCCNC1CCCCC1C,pKAH3,3.50,20 (assumed),"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4249,,AH -4251,NC12CC(C1)C2,pKB,5.42,25,C=0.01M,E3dg,Uncertain,W17,,,"bicyclo[1.1.1]pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4251,,B -4253,NC12CCC(CC1)C2,pKB,3.80,25,C=0.01M,E3dg,Uncertain,W16,,,"bicyclo[2.2.1]heptane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4253,,B -4254,Nc1cc2c3c(cccc3c1)CC2,pKAH1,4.50,25,,O5,Approximate,F10,,,"acenaphthene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4254,,AH -4255,Nc1ccc2c3c(cccc13)CC2,pKAH1,4.58,25,,O5,Approximate,F10,,,"acenaphthene, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4255,,AH -4256,Nc1ccccc1,pKAH1,4.872,10,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.778,15,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.686,20,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.596,25,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.506,30,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.416,35,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.327,40,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.240,45,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.160,50,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.760,15,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.674,20,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.577,25,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.499,30,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.327,40,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.255,45,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.178,50,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.56,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.737,20,"I=0.1 (acetate buffer), C=8x10-4M, pK of 2,3,4,5,6-d_5-aniline relative to aniline pK 4.714",O5,Approximate,B45,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.731,20 (assumed),"pK of 2,4,6-d3-aniline",O5,Approximate,B45,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.709,20 (assumed),"pK of 3,5-d2-aniline",O5,Approximate,B45,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.58,25,I=0.004,E3bg,Approximate,A56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4256,Nc1ccccc1,pKAH1,4.63,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4256,,AH -4257,CC(=O)c1ccc(N)c(N)c1,pKAH1,3.56,25,C=10-4m,O5,Approximate,V6,,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4257,,AH -4257,CC(=O)c1ccc(N)c(N)c1,pKAH(2-NH2),3.50,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4257,,AH -4257,CC(=O)c1ccc(N)c(N)c1,pKAH(1-NH2),2.25,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4257,,AH -4258,CCOc1ccc(NC(C)=O)cc1,pKB,11.8,,,E,,E25,,,"aniline, N-acetyl-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4258,,B -4259,CC(=O)c1cc(N)ccc1[N+](=O)[O-],pKAH1,-0.14,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 3-acetyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4259,,AH -4260,CC(=O)c1ccc(N)c([N+](=O)[O-])c1,pKAH1,-2.85,25,In aq. HClO4,O6,Uncertain,S16,,,"aniline, 4-acetyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4260,,AH -4262,Nc1ccccc1N,pKAH1,4.47,25,C=5x10-4M,O5,Approximate,V6,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4262,,AH -4262,Nc1ccccc1N,pKAH2,0.67,25,"H+ function, ag. H2SO4 solutions",O6,Approximate,V7,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4262,,AH -4263,Nc1ccccc1CNCCNCc1ccccc1N,pKAH1,9.00,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4263,,AH -4263,Nc1ccccc1CNCCNCc1ccccc1N,pKAH2,5.90,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4263,,AH -4263,Nc1ccccc1CNCCNCc1ccccc1N,pKAH3,2.32,25 (assumed),"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4263,,AH -4263,Nc1ccccc1CNCCNCc1ccccc1N,pKAH4,2.00,25 (assumed),"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4263,,AH -4264,Nc1ccc(Br)cc1N,pKAH1,3.69,25,C=5x10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4264,,AH -4264,Nc1ccc(Br)cc1N,pKAH(2-NH2),3.31,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4264,,AH -4264,Nc1ccc(Br)cc1N,pKAH(1-NH2),3.66,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4264,,AH -4265,Nc1ccc(C(=O)O)cc1N,pKAH1,3.49,25,C=10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4265,,AH -4265,Nc1ccc(C(=O)O)cc1N,pKAH(2-NH2),3.39,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4265,,AH -4265,Nc1ccc(C(=O)O)cc1N,pKAH(1-NH2),2.57,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4265,,AH -4265,Nc1ccc(C(=O)O)cc1N,pKAH2,-1.26,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4265,,AH -4266,Nc1ccc(Cl)cc1N,pKAH1,3.83,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4266,,AH -4266,Nc1ccc(Cl)cc1N,pKAH(2-NH2),3.35,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4266,,AH -4266,Nc1ccc(Cl)cc1N,pKAH(1-NH2),3.67,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4266,,AH -4266,Nc1ccc(Cl)cc1N,pKAH2,-0.27,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4266,,AH -4267,N#Cc1ccc(N)c(N)c1,pKAH1,2.93,25,C=10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4267,,AH -4267,N#Cc1ccc(N)c(N)c1,pKAH(2-NH2),2.68,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4267,,AH -4267,N#Cc1ccc(N)c(N)c1,pKAH(1-NH2),1.96,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4267,,AH -4267,N#Cc1ccc(N)c(N)c1,pKAH2,-2.27,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4267,,AH -4268,CCOc1ccc(N)c(N)c1,pKAH1,4.82,25,C=5.10-4 M,O5,Approximate,V6,,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4268,,AH -4268,CCOc1ccc(N)c(N)c1,pKAH(2-NH2),3.84,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4268,,AH -4268,CCOc1ccc(N)c(N)c1,pKAH(1-NH2),4.72,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4268,,AH -4270,CC(N)c1ccc(N(C)C)cc1,pKAH1,9.15,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"aniline, 4-(1-amino)ethyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4270,,AH -4271,Nc1ccc(F)cc1N,pKAH1,4.28,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4271,,AH -4271,Nc1ccc(F)cc1N,pKAH(2-NH2),3.43,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4271,,AH -4271,Nc1ccc(F)cc1N,pKAH(1-NH2),4.03,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4271,,AH -4272,Nc1ccc(I)cc1N,pKAH1,3.68,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4272,,AH -4272,Nc1ccc(I)cc1N,pKAH(2-NH2),3.4,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4272,,AH -4272,Nc1ccc(I)cc1N,pKAH(1-NH2),3.57,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4272,,AH -4273,COc1ccc(N)c(N)c1,pKAH1,4.83,25,C=6.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4273,,AH -4273,COc1ccc(N)c(N)c1,pKAH(2-NH2),3.92,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4273,,AH -4273,COc1ccc(N)c(N)c1,pKAH(1-NH2),4.76,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4273,,AH -4274,Cc1ccc(N)c(N)c1,pKAH1,4.68,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4274,,AH -4274,Cc1ccc(N)c(N)c1,pKAH(2-NH2),4.32,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4274,,AH -4274,Cc1ccc(N)c(N)c1,pKAH(1-NH2),4.54,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4274,,AH -4274,Cc1ccc(N)c(N)c1,pKAH2,0.975,25,"C=5.10-4M HCl, KCl buffers",O6,Approximate,V7,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4274,,AH -4275,Nc1cccc([N+](=O)[O-])c1N,pKAH2,-4.10,25,"H+ function, aq. solutions",O6,Uncertain,V7,,,"aniline, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4275,,AH -4276,Nc1ccc([N+](=O)[O-])cc1N,pKAH1,2.61,25,C=10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4276,,AH -4276,Nc1ccc([N+](=O)[O-])cc1N,pKAH(2-NH2),2.61,25 (assumed),Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4276,,AH -4276,Nc1ccc([N+](=O)[O-])cc1N,pKAH(1-NH2),1.39,25 (assumed),Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4276,,AH -4276,Nc1ccc([N+](=O)[O-])cc1N,pKAH2,-2.75,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4276,,AH -4281,c1ccc(CNc2ccccc2)cc1,pKAH1,4.04,25,,O,Uncertain,F12,,,"aniline, N-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4281,,AH -4282,Nc1ccc(Cc2ccccc2)cc1,pKAH1,4.78,,I=0,O,,T25,,,"aniline, 4-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4282,,AH -4284,Nc1ccc(C23CCCCC2C3)cc1,pKAH1,4.78,not_stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-bicyclo[4.1.0]hept-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4284,,AH -4285,Nc1ccc(C23CCCC2C3)cc1,pKAH1,4.98,not_stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-bicyclo[3.1.0]hex-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4285,,AH -4286,OCCN(CCO)c1ccccc1,pKAH1,4.44,15,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4286,,AH -4286,OCCN(CCO)c1ccccc1,pKAH1,4.30,20,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4286,,AH -4286,OCCN(CCO)c1ccccc1,pKAH1,4.20,25,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4286,,AH -4286,OCCN(CCO)c1ccccc1,pKAH1,4.10,35,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4286,,AH -4286,OCCN(CCO)c1ccccc1,pKAH1,3.99,45,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4286,,AH -4286,OCCN(CCO)c1ccccc1,pKAH1,3.80,55,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4286,,AH -4286,OCCN(CCO)c1ccccc1,pKAH1,4.21,25,"I=0.01, extrapolated to I=0",E3ag,Approximate,D17,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4286,,AH -4286,OCCN(CCO)c1ccccc1,pKAH1,4.07,25,"I=0.01, extrapolated to I=0",O,Uncertain,F12,Thermodynamic quantities are derived from the results,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4286,,AH -4287,Nc1ccccc1Br,pKAH1,2.755,10,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.676,15,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.602,20,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.527,25,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.453,30,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.388,35,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.325,40,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.268,45,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.211,50,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.154,55,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.102,60,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4287,Nc1ccccc1Br,pKAH1,2.61,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4287,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.853,5,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.764,10,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.683,15,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.602,20,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.527,25,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.449,30,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.377,35,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.305,40,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.234,45,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.166,50,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4288,Nc1cccc(Br)c1,pKAH1,3.44,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4288,,AH -4289,Nc1ccc(Br)cc1,pKAH1,4.245,5,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,4.149,10,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,4.058,15,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,3.971,20,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,3.888,25,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,3.807,30,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,3.728,35,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,3.654,40,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,3.582,45,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,3.511,50,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4289,Nc1ccc(Br)cc1,pKAH1,3.86,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4289,,AH -4291,CCN(CC)c1ccc(Br)cc1,pKAH1,5.81,25,Extrapolation from EtOh/H2O solutions,E3bg,Approximate,R11,,,"aniline, 4-bromo-N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4291,,AH -4293,Cc1cc(Br)ccc1N,pKAH1,3.71,25,I=0.02 C=5x10-4M. 1% ethanol,O5,Approximate,D7,,,"aniline, 4-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4293,,AH -4294,Cc1cc(N)ccc1Br,pKAH1,4.05,25,"I=0.02, C=5x10-4g. 1% ethanol",O5,Approximate,D7,,,"aniline, 4-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4294,,AH -4296,CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1,pKAH1,-4.21,26+2,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, 4-bromo-N-methyl-N-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4296,,AH -4297,Nc1cc([N+](=O)[O-])ccc1Br,pKAH1,0.52,25,Ho scale,O6,Approximate,L7,,,"aniline, 2-bromo-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4297,,AH -4298,Nc1ccc(Br)cc1[N+](=O)[O-],pKAH1,-1.05,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 4-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4298,,AH -4298,Nc1ccc(Br)cc1[N+](=O)[O-],pKAH1,-1.10,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 4-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4298,,AH -4299,Nc1ccc(Br)c([N+](=O)[O-])c1,pKAH1,1.80,25,Ho scale,O6,Approximate,L7,,,"aniline, 4-bromo-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4299,,AH -4300,Nc1cc(Br)ccc1[N+](=O)[O-],pKAH1,-1.48,25,,O6,Uncertain,H20,,,"aniline, 5-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4300,,AH -4301,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-],pKAH1,-9.77,24+2,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4301,,AH -4301,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-],pKAH1,-9.46,Room,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4301,,AH -4302,CCCCOc1ccc(N)c([N+](=O)[O-])c1,pKAH1,0.74,25,In aq. HClO4,O5,Approximate,S16,,,"aniline, 4-butoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4302,,AH -4302,CCCCOc1ccc(N)c([N+](=O)[O-])c1,pKAH1,0.78,25,In aq. HCl,O5,Approximate,S16,,,"aniline, 4-butoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4302,,AH -4303,CCCCNc1ccccc1,pKAH1,5.44,25,,O,Uncertain,F12,,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4303,,AH -4305,CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.44,20,"In aq. H2SO4, solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-butyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4305,,AH -4308,CC(C)(C)Sc1ccc(N)cc1,pKAH1,3.44,30,,,,S27,,,"aniline, 4-tert-butylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4308,,AH -4309,CCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-5.68,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-butyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4309,,AH -4310,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,pKAH1,2.15,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2-carboxy-5-ethoxycarbonyl-N-(2-hydroxyethyl)-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4310,,AH -4310,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,pKAH2,5.89,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2-carboxy-5-ethoxycarbonyl-N-(2-hydroxyethyl)-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4310,,AH -4311,O=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.05,20,In aq. H2SO4 solutions Ho scale,O6,Uncertain,G8,,,"aniline, N-carboxymethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4311,,AH -4312,O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-9.27,20,"In aq. solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-carboxymethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4312,,AH -4313,Nc1ccccc1Cl,pKAH1,2.893,10,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.818,15,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.741,20,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.661,25,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.591,30,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.523,35,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.458,40,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.396,45,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.339,50,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.276,55,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.219,60,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.615,25,C=3x10-4M I=0.0004-0.010,O1,Approximate,S3,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4313,Nc1ccccc1Cl,pKAH1,2.70,25,"I=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4313,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.846,5,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.759,10,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.678,15,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.598,20,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.521,25,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.443,30,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.370,35,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.298,40,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.227,45,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.157,50,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.45,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4314,Nc1cccc(Cl)c1,pKAH1,3.52,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4314,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,4.328,5,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,4.240,10,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,4.153,15,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,4.065,20,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,3.982,25,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,3.904,30,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,3.825,35,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,3.751,40,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,3.675,45,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,3.600,50,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4315,Nc1ccc(Cl)cc1,pKAH1,3.95,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4315,,AH -4316,CN(C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.12,26+2,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, 4-chloro-N,N-dimethyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4316,,AH -4317,Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.83,25,"Ho scale, aq. HClO4 solutions",O6,Uncertain,Y8,,,"aniline, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4317,,AH -4317,Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.68,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,"aniline, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4317,,AH -4318,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],pKAH1,-6.12,24+2,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4318,,AH -4318,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],pKAH1,-6.25,24+2 (assumed),"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4318,,AH -4318,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],pKAH1,-6.14,Room,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4318,,AH -4319,Nc1ccc(F)c(Cl)c1,pKAH1,3.66,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-chloro-4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4319,,AH -4320,COc1ccc(Cl)cc1N,pKAH1,3.56,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 5-chloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4320,,AH -4321,Cc1cc(Cl)ccc1N,pKAH1,3.848,25,"C=2x10-4M, I=0.02-0.10",O1,Reliable,R15,,,"aniline, 4-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4321,,AH -4322,CNc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.21,15,"Ho scale, aq. solutions",O6,Uncertain,A50,,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4322,,AH -4322,CNc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.2,45,"Ho scale, aq. solutions",O6,Uncertain,A50,,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4322,,AH -4323,CS(=O)(=O)c1ccc(N)c(Cl)c1,pKAH1,-0.41,30,"H2SO4 solutions, Ho scale",O6,Uncertain,S26,,,"aniline, 2-chloro-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4323,,AH -4324,CS(=O)(=O)c1ccc(N)cc1Cl,pKAH1,0.47,30,Hydrochloric acid solutions,O5,Approximate,S26,,,"aniline, 3-chloro-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4324,,AH -4325,CSc1ccc(N)c(Cl)c1,pKAH1,2.56,30,,O5,Approximate,S26,,,"aniline, 2-chloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4325,,AH -4326,CSc1ccc(N)cc1Cl,pKAH1,3.38,30,Citrate buffers,O5,Approximate,S26,,,"aniline, 3-chloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4326,,AH -4327,Nc1ccc([N+](=O)[O-])cc1Cl,pKAH1,-0.94,25,Ho scale,O6,Uncertain,S7,,,"aniline, 2-chloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4327,,AH -4328,Nc1cc([N+](=O)[O-])ccc1Cl,pKAH1,0.64,25,Ho scale,O6,Approximate,L7,,,"aniline, 2-chloro-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4328,,AH -4329,Nc1c(Cl)cccc1[N+](=O)[O-],pKAH1,-2.23,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4329,,AH -4329,Nc1c(Cl)cccc1[N+](=O)[O-],pKAH1,-2.28,30,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4329,,AH -4329,Nc1c(Cl)cccc1[N+](=O)[O-],pKAH1,-2.34,45,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4329,,AH -4329,Nc1c(Cl)cccc1[N+](=O)[O-],pKAH1,-2.39,60,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4329,,AH -4329,Nc1c(Cl)cccc1[N+](=O)[O-],pKAH1,-2.59,,"In aq. H2SO4 solutions, Ho scale",Distrib.,,H9,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4329,,AH -4329,Nc1c(Cl)cccc1[N+](=O)[O-],pKAH1,-2.43,Room,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4329,,AH -4329,Nc1c(Cl)cccc1[N+](=O)[O-],pKAH1,-2.41,24+2,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4329,,AH -4330,Nc1ccc([N+](=O)[O-])c(Cl)c1,pKAH1,0.26,not_stated,In aq. solutions,O6,Uncertain,I2,,,"aniline, 3-chloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4330,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-0.99,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-0.92,15,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-0.97,25,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.02,35,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.07,45,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.12,55,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-0.90,,"Ho scale, in aq. H2SO4",Distrib.,,H9,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-0.99,24+2,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.07,24+2 (assumed),"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.02,24+2 (assumed),"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.11,24+2 (assumed),"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-0.98,24+2 (assumed),"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.17,40,No details,O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.28,60,No details,O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-1.41,80,No details,O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4331,Nc1ccc(Cl)cc1[N+](=O)[O-],pKAH1,-0.96,25,"C=5x10-4M. 1% ethanol, aq.HCl solutions",O6,Uncertain,D7,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4331,,AH -4332,Nc1ccc(Cl)c([N+](=O)[O-])c1,pKAH1,1.93,25,Ho scale,O6,Approximate,L7,,,"aniline, 4-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4332,,AH -4333,Nc1cc(Cl)ccc1[N+](=O)[O-],pKAH1,-1.48,25,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,H20,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4333,,AH -4333,Nc1cc(Cl)ccc1[N+](=O)[O-],pKAH1,-1.54,25,Ho scale,O6,Uncertain,S7,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4333,,AH -4333,Nc1cc(Cl)ccc1[N+](=O)[O-],pKAH1,-1.50,25,Ho scale,,,M15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4333,,AH -4333,Nc1cc(Cl)ccc1[N+](=O)[O-],pKAH1,-1.44,24+2,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4333,,AH -4333,Nc1cc(Cl)ccc1[N+](=O)[O-],pKAH1,-1.45,24+2 (assumed),"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4333,,AH -4333,Nc1cc(Cl)ccc1[N+](=O)[O-],pKAH1,-1.55,24+2 (assumed),"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4333,,AH -4333,Nc1cc(Cl)ccc1[N+](=O)[O-],pKAH1,-1.6,24+2 (assumed),"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4333,,AH -4334,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-],pKAH1,-9.71,Room temp.,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 3-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4334,,AH -4335,N#Cc1ccccc1N,pKAH1,0.77,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions",O6,Approximate,D7,,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4335,,AH -4335,N#Cc1ccccc1N,pKAH1,1.8,20,C=0.1M,E3bg,Uncertain,G18,,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4335,,AH -4336,N#Cc1cccc(N)c1,pKAH1,2.73,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4336,,AH -4337,N#Cc1ccc(N)cc1,pKAH1,1.71,25,"C=5x10-4M, aq. HCl solutions",O6,Approximate,D7,,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4337,,AH -4338,N#CCCNc1ccccc1,pKAH1,4.50,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, N-(2-cyano)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4338,,AH -4339,N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-8.50,20,"In aq. solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-cyanoethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4339,,AH -4340,N#Cc1cc(N)cc([N+](=O)[O-])c1,pKAH1,0.45,not stated,"In aq. solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 5-cyano-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4340,,AH -4340,N#Cc1cc(N)cc([N+](=O)[O-])c1,pKAH1,0.47,not stated (assumed),In aq. HClO4 solutions,O6,Uncertain,I1,,,"aniline, 5-cyano-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4340,,AH -4341,Nc1ccc(C2CCC2)cc1,pKAH1,4.80,20,,E3dg,Approximate,S24,,,"aniline, 4-cyclobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4341,,AH -4342,Nc1ccc(C2CCCCC2)cc1,pKAH1,4.96,not stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4342,,AH -4349,Nc1ccc(C2CCCC2)cc1,pKAH1,5.10,not_stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-cyclopentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4349,,AH -4350,Nc1ccccc1C1CC1,pKAH1,4.3,20,,E3dg,Uncertain,S24,,,"aniline, 2-cyclopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4350,,AH -4351,Nc1ccc(C2CC2)cc1,pKAH1,4.90,20,,E3dg,Approximate,S24,,,"aniline, 4-cyclopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4351,,AH -4352,Nc1ccc(N)c(N)c1,pKAH1,5.5,25,Absorption spectrum-pH plot anomalous below pH5,O5,Uncertain,Y3,,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4352,,AH -4353,Nc1ccc(Br)cc1Br,pKAH1,1.867,25,"C=9x10-5M, I=0.006-0.030",O1,Reliable,R15,,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4353,,AH -4353,Nc1ccc(Br)cc1Br,pKAH1,1.83,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions",O6,Approximate,D7,,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4353,,AH -4354,Nc1cc(Br)ccc1Br,pKAH1,1.44,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions",O6,Approximate,D7,,,"aniline, 2,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4354,,AH -4355,Nc1c(Br)cccc1Br,pKAH1,0.168,25,"C=5x10-5M, I=0.10-1.0",O1,Reliable,R15,,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4355,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.557,10,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.488,15,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.419,20,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.355,25,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.291,30,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.234,35,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.175,40,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.120,45,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.063,50,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,2.005,55,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4356,Nc1cc(Br)cc(Br)c1,pKAH1,1.950,60,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4356,,AH -4357,Nc1c(Br)cc(Br)cc1[N+](=O)[O-],pKAH1,-2.98,25,No details,,Uncertain,K32,,,"aniline, 2,4-dibromo-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4357,,AH -4358,CCCCOc1ccc(OCCCC)c(N)c1,pKAH1,3.96,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,5-di-n-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4358,,AH -4359,CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O,pKAH1,2.15,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2,5-dicarboxy-N-ethyl-4-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4359,,AH -4359,CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O,pKAH2,7.00,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2,5-dicarboxy-N-ethyl-4-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4359,,AH -4361,Nc1cccc(Cl)c1Cl,pKAH1,1.761,25,"C=4x10-4M, I=0.004-0.05",O1,Reliable,R14,,,"aniline, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4361,,AH -4361,Nc1cccc(Cl)c1Cl,pKAH1,1.71,25,"C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4361,,AH -4362,Nc1ccc(Cl)cc1Cl,pKAH1,2.016,25,"C=4x10-4g, - I=0.003-0.02M",O1,Reliable,R14,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4362,,AH -4362,Nc1ccc(Cl)cc1Cl,pKAH1,2.02,25,"I=0.02, C=5x10-4M. 1% ethanol",O5,Approximate,D7,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4362,,AH -4362,Nc1ccc(Cl)cc1Cl,pKAH1,2.03,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4362,,AH -4363,Nc1cc(Cl)ccc1Cl,pKAH1,1.529,25,"C=4x10-4M, I=0.007-0.05",O1,Reliable,R14,,,"aniline, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4363,,AH -4364,Nc1c(Cl)cccc1Cl,pKAH1,0.422,25,"C=10-4M, I=0.17-0.59",O1,Reliable,R14,,,"aniline, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4364,,AH -4365,Nc1ccc(Cl)c(Cl)c1,pKAH1,2.968,25,"C=5x10-4M, I=0.0002-0.003",O1,Reliable,R14,,,"aniline, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4365,,AH -4365,Nc1ccc(Cl)c(Cl)c1,pKAH1,3.00,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4365,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.579,10,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.509,15,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.440,20,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.371,25,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.309,30,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.247,35,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.190,40,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.134,45,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.077,50,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.017,55,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,1.961,60,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.383,25,"C=10-4M, I=0.001-0.008",O1,Reliable,R14,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4366,Nc1cc(Cl)cc(Cl)c1,pKAH1,2.42,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4366,,AH -4367,CSc1cc(Cl)c(N)cc1Cl,pKAH1,1.70,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 2,5-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4367,,AH -4368,CSc1cc(Cl)c(N)c(Cl)c1,pKAH1,0.35,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 2,6-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4368,,AH -4369,CSc1c(Cl)cc(N)cc1Cl,pKAH1,1.67,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 3,5-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4369,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-2.99,15,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.01,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.04,35,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.07,45,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.10,55,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.28,25,"Ho scale, in aq. H2SO4, integrating area under absorption curve",O6,Uncertain,R34,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.33,24+2,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.24,24+2 (assumed),"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.28,24+2 (assumed),"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.3,24+2 (assumed),"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.02,24+2 (assumed),"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.07,40,No details,O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],pKAH1,-3.14,60,No details,O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4370,,AH -4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,pKAH1,-1.78,Room temp.,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4371,,AH -4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,pKAH1,-1.70,15,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4371,,AH -4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,pKAH1,-1.74,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4371,,AH -4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,pKAH1,-1.79,35,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4371,,AH -4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,pKAH1,-1.83,45,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4371,,AH -4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,pKAH1,-1.87,55,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4371,,AH -4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,pKAH1,-1.79,24+2,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4371,,AH -4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,pKAH1,-1.90,24+2 (assumed),"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4371,,AH -4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,pKAH1,-3.27,Room temp.,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4372,,AH -4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,pKAH1,-3.20,25,Ho scale,O6,Uncertain,S7,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4372,,AH -4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,pKAH1,-3.2,24+2,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4372,,AH -4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,pKAH1,-2.55,24+2 (assumed),"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4372,,AH -4373,CCOc1ccc(OCC)c(N)c1,pKAH1,3.94,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,5-diethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4373,,AH -4374,CCN(CC)c1ccccc1,pKAH1,6.57,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4374,,AH -4374,CCN(CC)c1ccccc1,pKAH1,6.52,25,I=0.004,O,Uncertain,F12,,,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4374,,AH -4375,CCN(CC)c1ccc(N)cc1,pKAH1,7.96,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4375,,AH -4376,CCN(CC)c1ccc(N)c(C)c1,pKAH1,8.15,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-diethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4376,,AH -4377,CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,0.21,26+2,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N,N-diethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4377,,AH -4378,CCN(CC)c1ccccc1C,pKAH1,7.20,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4378,,AH -4379,CCN(CC)c1cccc(C)c1,pKAH1,6.70,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4379,,AH -4380,CCN(CC)c1ccc(C)cc1,pKAH1,7.03,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4380,,AH -4381,CCN(CC)c1ccc([N+](=O)[O-])cc1,pKAH1,1.75,25,,O6,Approximate,E1,,,"aniline, N,N-diethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4381,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.569,10,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.498,15,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.428,20,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.368,25,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.304,30,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.245,35,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.190,40,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.133,45,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.081,50,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,2.026,55,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4383,Nc1cc(I)cc(I)c1,pKAH1,1.978,60,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4383,,AH -4384,CSc1c(I)cc(N)cc1I,pKAH1,1.15,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 3,5-diiodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4384,,AH -4385,CC(C)N(c1ccccc1)C(C)C,pKAH1,8.14,25,Extrapolated from EtOH/H2O solutions,E3bg,Approximate,R11,,,"aniline, N,N-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4385,,AH -4386,COc1ccc(OC)c(N)c1,pKAH1,3.93,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4386,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,4.224,5,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,4.128,10,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,4.036,15,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,3.947,20,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,3.86,25,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,3.78,30,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,3.702,35,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,3.629,40,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,3.563,45,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4387,COc1cc(N)cc(OC)c1,pKAH1,3.498,50,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4387,,AH -4388,CN(C)c1ccccc1,pKAH1,5.07,25,,O,Uncertain,F12,,,"aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4388,,AH -4388,CN(C)c1ccccc1,pKAH1,4.22,,,,,K45,,,"aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4388,,AH -4389,CNc1ccccc1C,pKAH1,4.6,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4389,,AH -4389,CNc1ccccc1C,pKAH1,5.08,,I=0.004,,,K45,,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4389,,AH -4390,CNc1cccc(C)c1,pKAH1,4.85,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4390,,AH -4391,CNc1ccc(C)cc1,pKAH1,5.25,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4391,,AH -4391,CNc1ccc(C)cc1,pKAH1,4.71,,I=0.004,,,K45,,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4391,,AH -4392,Cc1ccc(N)c(C)c1,pKAH1,4.85,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4392,,AH -4392,Cc1ccc(N)c(C)c1,pKAH1,4.6,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4392,,AH -4393,Cc1cccc(C)c1N,pKAH1,3.937,20,"I=0.1(acetate buffers), C=8x10-4M pK of 4-d-2,6-dimethylaniline relative to, 2,6-dimethylaniline pk=3.9436",O5,Approximate,B45,,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4393,,AH -4393,Cc1cccc(C)c1N,pKAH1,3.95,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4393,,AH -4393,Cc1cccc(C)c1N,pKAH1,3.55,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4393,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,5.161,5,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,5.058,10,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,4.955,15,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,4.86,20,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,4.765,25,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,4.677,30,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,4.59,35,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,4.507,40,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,4.43,45,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,4.358,50,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4394,Cc1cc(C)cc(N)c1,pKAH1,4.75,,Insufficient details,O,Uncertain,W14,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4394,,AH -4395,CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-1,24+2,In aq. H2SO4 solution Ho scale,O6,Uncertain,V15,,,"aniline, N,N-dimethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4395,,AH -4396,CN(C)c1ccc([N+](=O)[O-])cc1,pKAH1,0.65,25,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Approximate,E1,,,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4396,,AH -4396,CN(C)c1ccc([N+](=O)[O-])cc1,pKAH1,0.66,26+2,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4396,,AH -4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.55,26+2,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4397,,AH -4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.26,20,Ho scale corrected for effect of medium on spectra,O6,Uncertain,G28,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4397,,AH -4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.98,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4397,,AH -4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.75,0,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4397,,AH -4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.71,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4397,,AH -4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.54,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4397,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.52,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.56,33,In aq. H2SO4 solutions,O6,Uncertain,H12,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.53,Room temp.,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.33,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.27,15,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.27,25,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.28,35,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.28,45,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.29,55,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.41,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.45,24+2,In aq. H2SO4 solutions Ho scale,O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.58,24+2 (assumed),"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.39,24+2 (assumed),"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.26,24+2 (assumed),"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.96,24+2 (assumed),"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4398,,AH -4399,Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-],pKAH1,-2.49,25,,O6,Uncertain,H20,,,"aniline, 2,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4399,,AH -4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],pKAH1,-5.54,Room temp.,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4400,,AH -4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],pKAH1,-5.41,15,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4400,,AH -4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],pKAH1,-5.37,25,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4400,,AH -4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],pKAH1,-5.34,35,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4400,,AH -4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],pKAH1,-5.3,45,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4400,,AH -4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],pKAH1,-5.26,55,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4400,,AH -4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],pKAH1,-5.6,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4400,,AH -4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],pKAH1,-5.64,24+2,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4400,,AH -4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],pKAH1,-5.25,24+2 (assumed),"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4400,,AH -4401,Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,pKAH1,-1.2,not stated,In aq. Hcl solutions,O6,Uncertain,I2,,,"aniline, 3,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4401,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.335,10,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.298,15,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.263,20,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.229,25,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.199,30,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.167,35,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.137,40,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.106,45,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.077,50,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.05,55,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.023,60,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.23,not stated,"In aq. HCl solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.17,not stated (assumed),In aq. HClO4 solutions,O6,Uncertain,I1,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pKAH1,0.23,25,"C=5x10-4M, 1% ethanol, in aq. Hcl solutions",O6,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4402,,AH -4403,CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.37,20,In aq. H2SO4 solutions Ho scale,O6,Uncertain,G8,,,"aniline, 2,4-dinitro-N-propyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4403,,AH -4404,c1ccc(N(c2ccccc2)c2ccccc2)cc1,pKAH1,-5,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,Uncertain,A52,,,"aniline, N,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4404,,AH -4405,CCOc1ccc(N)cc1,pKAH1,5.24,25,,E,Uncertain,L28,,,"aniline, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4405,,AH -4406,CCOC(=O)c1ccccc1N,pKAH1,2.39,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4406,,AH -4407,CCOC(=O)c1ccc(N)cc1,pKAH1,2.52,25,"I=0.02M, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4407,,AH -4408,CCOC(=O)COc1ccc(N)cc1,pKAH1,5.09,25,Insufficient details,E,Uncertain,L28,,,"aniline, 4-ethoxycarbonylmethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4408,,AH -4409,CCOC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.13,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethoxycarbonylmethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4409,,AH -4410,CCOC(=O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-9.37,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethoxycarbonylmethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4410,,AH -4411,CCOC(=O)c1cc(N)ccc1[N+](=O)[O-],pKAH1,-0.11,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 3-ethoxycarbonyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4411,,AH -4412,CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1,pKAH1,0.98,not_stated,"In aq. HCl solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 3-ethoxycarbonyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4412,,AH -4413,CCNc1ccccc1,pKAH1,5.12,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4413,,AH -4414,CCc1ccccc1N,pKAH1,4.3,25,"I=0.02, C=5x10-40, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4414,,AH -4415,CCc1ccc(N)cc1,pKAH1,5,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4415,,AH -4417,CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.46,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4417,,AH -4418,CCN(CCO)c1ccccc1,pKAH1,5.77,25,,E3ag,Uncertain,D17,,,"aniline, N-ethyl-N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4418,,AH -4419,CCNc1cc(O)ccc1[N+](=O)[O-],pKAH1,-0.61,25,,O6,Approximate,E1,,,"aniline, N-ethyl-5-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4419,,AH -4420,CCNc1ccccc1C,pKAH1,4.96,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4420,,AH -4421,CCNc1cccc(C)c1,pKAH1,5.25,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4421,,AH -4422,CCNc1ccc(C)cc1,pKAH1,5.57,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4422,,AH -4424,CCNc1ccccc1[N+](=O)[O-],pKAH1,-0.21,25,,O6,Approximate,E1,,,"aniline, N-ethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4424,,AH -4425,CCNc1ccc([N+](=O)[O-])cc1,pKAH1,0.94,25,,O6,Approximate,E1,,,"aniline, N-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4425,,AH -4426,CCCN(CC)c1ccccc1,pKAH1,6.4,25,,O,Uncertain,F12,,,"aniline, N-ethyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4426,,AH -4427,CCS(=O)(=O)c1ccc(N)cc1,pKAH1,1.38,30,,,,S27,,,"aniline, 4-ethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4427,,AH -4428,CCSc1ccc(N)cc1,pKAH1,4,30,,,,S27,,,"aniline, 4-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4428,,AH -4429,CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-5.64,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4429,,AH -4430,Nc1ccccc1F,pKAH1,3.17,25,I=0.02. C=5x10-4M 1% ethanol,O5,Approximate,D7,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4430,,AH -4431,Nc1cccc(F)c1,pKAH1,3.57,25,"I=0.02 I=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4431,,AH -4432,Nc1ccc(F)cc1,pKAH1,4.61,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4432,,AH -4433,Nc1cc([N+](=O)[O-])ccc1F,pKAH1,1.09,25,Ho scale,O6,Approximate,L7,,,"aniline, 2-fluoro-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4433,,AH -4434,Nc1ccc(F)cc1[N+](=O)[O-],pKAH1,-0.44,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 4-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4434,,AH -4434,Nc1ccc(F)cc1[N+](=O)[O-],pKAH1,-0.34,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 4-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4434,,AH -4435,Nc1ccc(F)c([N+](=O)[O-])c1,pKAH1,2.44,25,"I=0.02, C=5x10-4g. 1% ethanol",O5,Approximate,D7,,,"aniline, 4-fluoro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4435,,AH -4435,Nc1ccc(F)c([N+](=O)[O-])c1,pKAH1,2.36,,"I=0.02, C=5x10-4g. 1% ethanol",O5,Approximate,L7,,,"aniline, 4-fluoro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4435,,AH -4436,Nc1ccccc1C=O,pKAH1,1.36,20,,O6,Approximate,A25,,,"aniline, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4436,,AH -4437,N=C(N)Nc1ccc(N)cc1,pKAH1,11.6,,,,,K24,,,"aniline, 4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4437,,AH -4440,Nc1ccccc1O,pKAH1,4.66,25,"I=0.02, C=5x10-4g, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4440,,AH -4441,Nc1cccc(O)c1,pKAH1,4.31,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4441,,AH -4442,Nc1ccc(O)cc1,pKAH1,5.48,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4442,,AH -4445,OCCNc1ccccc1,pKAH1,4.22,25,,E3ag,Approximate,D17,,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4445,,AH -4445,OCCNc1ccccc1,pKAH1,4.06,,,O1,Uncertain,M17,,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4445,,AH -4448,Cc1ccccc1NCCO,pKAH1,4.18,,,O1,Uncertain,M17,,,"aniline, N-(2-hydroxy)ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4448,,AH -4453,CC(C)Nc1cc(O)ccc1[N+](=O)[O-],pKAH1,-0.24,25,,O6,Approximate,E1,,,"aniline, 5-hydroxy-N-isopropyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4453,,AH -4454,CNc1cc(O)ccc1[N+](=O)[O-],pKAH1,-0.94,25,,O6,Uncertain,E1,,,"aniline, 5-hydroxy-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4454,,AH -4455,Nc1ccc(O)cc1[N+](=O)[O-],pKAH1,1.20,25,"I=0.5(NaCl), C=10-4M, concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4455,,AH -4455,Nc1ccc(O)cc1[N+](=O)[O-],pKAH2,9.04,25,"I=0.5(NaCl), C=10-4M, concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4455,,AH -4456,Nc1ccc(O)c([N+](=O)[O-])c1,pKAH1,3.60,25,"I=0.5(NaCl), C=10-4(M), concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4456,,AH -4456,Nc1ccc(O)c([N+](=O)[O-])c1,pKAH2,7.59,25,"I=0.5(NaCl), C=10-4(M), concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4456,,AH -4457,Nc1cc(O)ccc1[N+](=O)[O-],pKAH1,-0.55,25,,O6,Approximate,E1,,,"aniline, 5-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4457,,AH -4458,Nc1ccccc1I,pKAH1,2.771,10,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.69,15,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.611,20,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.537,25,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.468,30,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.404,35,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.34,40,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.277,45,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.219,50,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.162,55,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.103,60,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4458,Nc1ccccc1I,pKAH1,2.61,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4458,,AH -4459,Nc1cccc(I)c1,pKAH1,3.905,5,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.828,10,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.744,15,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.665,20,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.583,25,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.509,30,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.433,35,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.359,40,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.296,45,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.235,50,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4459,Nc1cccc(I)c1,pKAH1,3.52,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4459,,AH -4460,Nc1ccc(I)cc1,pKAH1,4.151,5,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,4.068,10,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,3.983,15,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,3.897,20,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,3.812,25,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,3.735,30,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,3.659,35,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,3.583,40,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,3.506,45,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,3.435,50,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4460,Nc1ccc(I)cc1,pKAH1,3.77,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4460,,AH -4461,CSc1ccc(N)c(I)c1,pKAH1,2.45,30,,O5,Approximate,S26,,,"aniline, 2-iodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4461,,AH -4462,CSc1ccc(N)cc1I,pKAH1,3.44,30,Citrate buffers,O5,Approximate,S26,,,"aniline, 3-iodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4462,,AH -4463,Nc1cc(I)cc([N+](=O)[O-])c1,pKAH1,1.44,not_stated,aq. HCl solutions containing 3% ethanol,O6,Uncertain,I1,,,"aniline, 5-iodo-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4463,,AH -4466,CC(C)Nc1ccccc1,pKAH1,5.3,25,,O,Uncertain,F12,,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4466,,AH -4467,CC(C)c1ccc(N)cc1,pKAH1,4.85,20,,E3dg,Approximate,S24,,,"aniline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4467,,AH -4468,CC(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-5.18,20,In aq. H2SO4 solutions Ho scale,O6,Uncertain,G8,,,"aniline, N-isopropyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4468,,AH -4470,CC(C)Nc1ccccc1[N+](=O)[O-],pKAH1,0.09,25,,O6,Approximate,E1,,,"aniline, N-isopropyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4470,,AH -4471,CC(C)Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.32,25,,O6,Approximate,E1,,,"aniline, N-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4471,,AH -4472,CC(C)S(=O)(=O)c1ccc(N)cc1,pKAH1,1.4,30,,,,S27,,,"aniline, 4-isopropylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4472,,AH -4473,CC(C)Sc1ccc(N)cc1,pKAH1,3.89,30,,,,S27,,,"aniline, 4-isopropylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4473,,AH -4474,Nc1ccccc1S,pKAH1,2.91,20,"C=0.005M, as hydrochloride, titrated under N2",E3bg,Uncertain,B20,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4474,,AH -4474,Nc1ccccc1S,pKAH2,6.22,20,"C=0.005M, as hydrochloride, titrated under N2",E3bg,Uncertain,B20,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4474,,AH -4475,COc1ccccc1N,pKAH1,4.818,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4475,COc1ccccc1N,pKAH1,4.721,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4475,COc1ccccc1N,pKAH1,4.623,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4475,COc1ccccc1N,pKAH1,4.527,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4475,COc1ccccc1N,pKAH1,4.437,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4475,COc1ccccc1N,pKAH1,4.354,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4475,COc1ccccc1N,pKAH1,4.27,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4475,COc1ccccc1N,pKAH1,4.189,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4475,COc1ccccc1N,pKAH1,4.111,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4475,COc1ccccc1N,pKAH1,4.48,25,"I=0.02, C=5x10M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,- Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4475,,AH -4476,COc1cccc(N)c1,pKAH1,4.567,5,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,4.468,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,4.378,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,4.289,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,4.204,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,4.117,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,4.034,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,3.954,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,3.871,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,3.796,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4476,COc1cccc(N)c1,pKAH1,4.23,25,"I=0.02, C=5x10M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,- Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4476,,AH -4477,COc1ccc(N)cc1,pKAH1,5.796,5,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,5.691,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,5.577,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,5.464,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,5.357,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,5.258,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,5.162,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,5.068,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,4.978,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,4.889,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4477,COc1ccc(N)cc1,pKAH1,5.36,25,"I=0.02, C=5x10M, 1% ethanol",O5,Approximate,D7,,"- Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4477,,AH -4478,COC(=O)c1ccccc1N,pKAH1,2.32,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4478,,AH -4479,COC(=O)c1cccc(N)c1,pKAH1,3.57,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4479,,AH -4480,COC(=O)c1ccc(N)cc1,pKAH1,2.49,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4480,,AH -4481,COC(=O)c1ccc(N)cc1C,pKAH1,2.73,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-methoxycarbonyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4481,,AH -4482,COC(=O)c1ccc(N)c([N+](=O)[O-])c1,pKAH1,-2.61,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 4-methoxycarbonyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4482,,AH -4482,COC(=O)c1ccc(N)c([N+](=O)[O-])c1,pKAH1,-2.57,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 4-methoxycarbonyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4482,,AH -4483,COc1ccc([N+](=O)[O-])cc1N,pKAH1,2.49,25,,O5,Approximate,L7,,,"aniline, 2-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4483,,AH -4484,COc1cc(N)cc([N+](=O)[O-])c1,pKAH1,2.13,not_stated,Solutions contained 3% ethanol,O5,Uncertain,I1,,,"aniline, 3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4484,,AH -4485,COc1ccc(N)c([N+](=O)[O-])c1,pKAH1,0.77,25,In aq. HClO4 solutions,O5,Approximate,S16,,,"aniline, 4-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4485,,AH -4485,COc1ccc(N)c([N+](=O)[O-])c1,pKAH1,0.73,25,In aq. HCl solutions,O5,Approximate,S16,,,"aniline, 4-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4485,,AH -4486,COc1ccc(N)cc1[N+](=O)[O-],pKAH1,3.36,25,,O5,Approximate,L7,,,"aniline, 4-methoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4486,,AH -4487,COc1ccc([N+](=O)[O-])c(N)c1,pKAH1,-0.72,25,,O6,Uncertain,H20,,,"aniline, 5-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4487,,AH -4491,CNc1ccccc1,pKAH1,4.68,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4491,,AH -4491,CNc1ccccc1,pKAH1,4.23,25 (assumed),I=0.004,E3bg,Approximate,A56,,,"aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4491,,AH -4492,Cc1ccccc1N,pKAH1,4.733,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.635,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.541,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.447,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.36,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.274,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.187,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.106,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.028,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.4,25,I=0.004,E3bg,Approximate,A56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.46,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4492,Cc1ccccc1N,pKAH1,4.04,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,Thermodynamic quantities are derived from the results,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4492,,AH -4493,Cc1cccc(N)c1,pKAH1,4.998,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.902,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.804,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.712,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.623,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.53,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.447,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.364,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.284,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.66,25,I=0.004,E3bg,Approximate,A56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4493,Cc1cccc(N)c1,pKAH1,4.72,25,I=0.02. C=5x10-4M. 1% ethanol,O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4493,,AH -4494,Cc1ccc(N)cc1,pKAH1,5.399,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,5.29,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,5.187,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,5.084,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,4.987,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,4.895,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,4.803,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,4.715,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,4.631,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,5.159,20,"I=0.1 (acetate buffer), C=8x10-4M. pK of 2,6-d5-4-methylaniline relative to 4-methylaniline pK=5.172",O5,Approximate,B45,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,5.02,25,I=0.004,E3bg,Approximate,A56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,5.08,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4494,Cc1ccc(N)cc1,pKAH1,4.74,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,Thermodynamic quantities are derived from the results,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4494,,AH -4495,CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.8,33,In aq. H2SO4 solutions,O6,Uncertain,H12,,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4495,,AH -4495,CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.74,33,"pK of N-[2H3]Methyl-2,4-dinitroaniline (delta pK = 0.056)",O6,Uncertain,H12,,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4495,,AH -4495,CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.89,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4495,,AH -4496,CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-10.56,26+2,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N-methyl-2,4-dinitro-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4496,,AH -4497,CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.19,26+2,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N-methyl-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4497,,AH -4497,CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.31,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"aniline, N-methyl-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4497,,AH -4499,CNc1ccccc1SC,pKAH1,3.71,23,"In 1% ethanol, 0.05M citrate buffers",O5,Uncertain,S19,,,"aniline, N-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4499,,AH -4501,CNc1ccccc1[N+](=O)[O-],pKAH1,-0.62,25,,O6,Approximate,E1,,,"aniline, N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4501,,AH -4502,CNc1ccc([N+](=O)[O-])cc1,pKAH1,0.55,25,,O6,Approximate,E1,,,"aniline, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4502,,AH -4503,Cc1cc([N+](=O)[O-])ccc1N,pKAH1,0.92,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Approximate,D7,,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4503,,AH -4503,Cc1cc([N+](=O)[O-])ccc1N,pKAH1,0.94,25,Ho scale,O6,Approximate,S7,,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4503,,AH -4504,Cc1ccc([N+](=O)[O-])cc1N,pKAH1,2.345,25,"C=5x10-4M, I=0.002-0.014",O1,Reliable,R15,,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4504,,AH -4504,Cc1ccc([N+](=O)[O-])cc1N,pKAH1,2.32,25,Ho scale,O6,Approximate,S7,,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4504,,AH -4504,Cc1ccc([N+](=O)[O-])cc1N,pKAH1,2.3,25,Ho scale,O5,Approximate,L7,,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4504,,AH -4505,Cc1cc(N)ccc1[N+](=O)[O-],pKAH1,1.41,not stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4505,,AH -4506,Cc1cc(N)cc([N+](=O)[O-])c1,pKAH1,2.38,not stated,Solutions contained 3% ethanol,O5,Uncertain,I1,,,"aniline, 3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4506,,AH -4507,Cc1ccc(N)c([N+](=O)[O-])c1,pKAH1,0.403,25,"C=2x10-4M, I=0.10-1.0",O1,Reliable,R15,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4507,,AH -4507,Cc1ccc(N)c([N+](=O)[O-])c1,pKAH1,0.43,25,In aq. HClO4 solutions,O5,Approximate,S16,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4507,,AH -4507,Cc1ccc(N)c([N+](=O)[O-])c1,pKAH1,0.39,25,In aq. HCl solutions,O5,Approximate,S16,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4507,,AH -4507,Cc1ccc(N)c([N+](=O)[O-])c1,pKAH1,0.45,25,Ho scale,O6,Approximate,S7,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4507,,AH -4508,Cc1ccc(N)cc1[N+](=O)[O-],pKAH1,3.022,25,"C=3x10-4M, I=0.001-0.005",O1,Reliable,R15,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4508,,AH -4508,Cc1ccc(N)cc1[N+](=O)[O-],pKAH1,2.9,25,Ho scale,O6,Approximate,S7,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4508,,AH -4508,Cc1ccc(N)cc1[N+](=O)[O-],pKAH1,2.86,25,Ho scale,O5,Approximate,L7,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4508,,AH -4509,Cc1ccc([N+](=O)[O-])c(N)c1,pKAH1,-0.09,25,,O6,Uncertain,H20,,,"aniline, 5-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4509,,AH -4510,Cc1cccc([N+](=O)[O-])c1N,pKAH1,-0.71,25,Ho scale,O6,Uncertain,S7,,,"aniline, 6-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4510,,AH -4511,CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1,pKAH1,-3.42,26+2,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N-methyl-N-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4511,,AH -4518,CS(=O)(=O)c1ccccc1N,pKAH1,0.33,,Insufficient details,O,Uncertain,W14,,,"aniline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4518,,AH -4519,CS(=O)(=O)c1ccc(N)cc1,pKAH1,1.46,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4519,,AH -4519,CS(=O)(=O)c1ccc(N)cc1,pKAH1,1.58,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4519,,AH -4520,CSc1ccccc1N,pKAH1,3.45,20,C=0.005M,E3bg,Approximate,B20,,,"aniline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4520,,AH -4521,CSc1ccc(N)cc1,pKAH1,4.31,30,Citrate buffers,O5,Approximate,S26,,,"aniline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4521,,AH -4522,CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,pKAH1,-4.46,30,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S26,,,"aniline, 4-methylthio-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4522,,AH -4523,CSc1ccc(N)c([N+](=O)[O-])c1,pKAH1,-0.28,30,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S26,,,"aniline, 4-methylthio-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4523,,AH -4524,CSc1ccc(N)cc1[N+](=O)[O-],pKAH1,2.47,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 4-methylthio-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4524,,AH -4525,CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-5.83,33,In aq. H2SO4 solutions,O6,Uncertain,H12,,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4525,,AH -4525,CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH(2H3),-5.78,33 (assumed),"pK of N-[2H3]-methyl-2,4,6-trinitroaniline (Delta pK = 0.047)",O6,Uncertain,H12,,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4525,,AH -4525,CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-6.01,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4525,,AH -4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],pKAH1,-8.22,Room temp.,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4526,,AH -4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],pKAH1,-8.17,15,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4526,,AH -4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],pKAH1,-8.08,25,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4526,,AH -4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],pKAH1,-7.99,35,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4526,,AH -4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],pKAH1,-7.9,45,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4526,,AH -4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],pKAH1,-7.81,55,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4526,,AH -4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],pKAH1,-8.34,24+2,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4526,,AH -4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],pKAH1,-8.56,24+2 (assumed),"In aq. HC, solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4526,,AH -4527,c1ccc(NN2CCOCC2)cc1,pKAH1,3.2,25,,O,Uncertain,F12,,,"aniline, N-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4527,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.177,10,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.198,15,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.222,20,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.246,25,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.27,30,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.294,35,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.32,40,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.347,45,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.375,50,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.401,55,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.428,60,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.31,25,"(m), I=0.23 to 0.69",O6,Approximate,E1,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.18,15,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.26,25,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.33,35,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.41,45,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.49,55,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,0.305,25,"C=2x10-4M, 0.16-0.64M Dcl, in D2O",O1,Approximate,R16,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.15,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Uncertain,D7,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.23,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Uncertain,H20,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.29,24+2,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.23,24+2 (assumed),"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.29,24+2 (assumed),"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.33,24+2 (assumed),"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.28,24+2 (assumed),"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.2,24+2 (assumed),"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.41,40,No details,O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.55,60,No details,O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.7,80,No details,O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.16,,No details,Distrib.,,H9,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.43,60,In aq. H2SO4 solutions,O,,H6,Thermodynamic quantities are derived from the results,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4528,Nc1ccccc1[N+](=O)[O-],pKAH1,-0.49,60,In aq. H2SO4 solutions,C1,,H6,Thermodynamic quantities are derived from the results,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4528,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.725,5,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.625,10,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.584,15,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.521,20,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.46,25,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.399,30,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.338,35,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.282,40,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.228,45,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.174,50,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.12,55,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.065,60,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.42,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.53,15,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.39,25,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.26,35,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.13,45,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.993,25,"C=4x10-4M, 0.0008-0.002M DCl, in D2O",O1,Approximate,R16,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.46,25,"C=4x10-4M, 0.0008-0.002M DCl, in D2O",O1,Approximate,S3,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH2,-14.14,24+2,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.5,24+2,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.5,24+2 (assumed),"In aq. HClO4 solutions, Ho scale",O6,Approximate,V15,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.45,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.29,not stated,Solutions contained 3% ethanol,O5,Uncertain,I1,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.26,35,In aq. H2SO4 solutions,O,,H6,Thermodynamic quantities are derived from the results,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4529,Nc1cccc([N+](=O)[O-])c1,pKAH1,2.24,35,In aq. H2SO4 solutions,C1,,H6,Thermodynamic quantities are derived from the results,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4529,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.144,10,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.102,15,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.06,20,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.019,25,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.978,30,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.937,35,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.896,40,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.856,45,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.816,50,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.782,55,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.749,60,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.97,25,"(m), I=0.06 to 0.12",O6,Approximate,E1,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.02,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH(excited),-4.86,not_stated (assumed),Calcd. value of pka for excited state,O6,Uncertain,I2,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.08,15,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,1.00,25,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.93,35,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.85,45,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.78,55,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.99,,I=0,O,,T25,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.96,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Approximate,D7,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.81,40,No details,O6,Uncertain,V15,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.6,60,No details,O6,Uncertain,V15,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.43,80,No details,O6,Uncertain,V15,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.65,,No details,Distrib.,,H9,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.91,40,In aq. HCl solutions,O,,H6,Thermodynamic quantities are derived from the results,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4530,Nc1ccc([N+](=O)[O-])cc1,pKAH1,0.9,40,In aq. HCl solutions,C1,,H6,Thermodynamic quantities are derived from the results,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4530,,AH -4532,Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-],pKAH1,-0.76,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4532,,AH -4532,Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-],pKAH1,-0.88,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4532,,AH -4533,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,pKAH1,-2.37,24+2,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4533,,AH -4533,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,pKAH1,-2.5,24+2 (assumed),"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4533,,AH -4533,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,pKAH1,-2.28,24+2 (assumed),"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4533,,AH -4538,Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],pKAH1,-2.25,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4538,,AH -4538,Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],pKAH1,-2.31,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4538,,AH -4539,Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1,pKAH1,0.82,not_stated,"In aq. HCl solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 3-nitro-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4539,,AH -4540,Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,pKAH1,-0.05,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 4-nitro-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4540,,AH -4542,Nc1cccc(OC(F)(F)C(F)(F)F)c1,pKAH1,3.24,25,,O5,Approximate,S32,,,"aniline, 3-pentafluoroethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4542,,AH -4543,Nc1ccc(OC(F)(F)C(F)(F)F)cc1,pKAH1,3.78,25,,O5,Approximate,S32,,,"aniline, 4-pentafluoroethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4543,,AH -4546,Cc1cc(C)c(N(C)C)c(C)c1,pKAH1,4.84,,,,,K45,,,"aniline, N,N,2,4,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4546,,AH -4547,c1ccc(Nc2ccccc2)cc1,pKAH1,0.78,24+2,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4547,,AH -4547,c1ccc(Nc2ccccc2)cc1,pKAH1,0.77,24+2 (assumed),"In aq. H2SO4 solutions, Ho scale",O6,Approximate,V15,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4547,,AH -4547,c1ccc(Nc2ccccc2)cc1,pKAH1,0.89,25,"In aq. H2SO4 solutions, Ho scale",O,Uncertain,S40,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4547,,AH -4548,Nc1ccc(Nc2ccccc2)cc1,pKAH1,5.2,25,,,,L29,,,"aniline, 4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4548,,AH -4551,Nc1ccccc1Sc1ccccc1,pKAH1,2.5,not_stated,,O5,Uncertain,R23,,,"aniline, 2-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4551,,AH -4552,Nc1ccc(Sc2ccccc2)cc1,pKAH1,3.8,,I=0,O,,T21,,,"aniline, 4-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4552,,AH -4559,Cc1ccc(N(C)C)c(C)c1,pKAH1,5.28,,,,,K45,,,"aniline, N,N,2,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4559,,AH -4560,Cc1cccc(C)c1N(C)C,pKAH1,4.62,,,,,K45,,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4560,,AH -4561,CNc1c(C)cc(C)cc1C,pKAH1,5.47,,,,,K45,,,"aniline, N,2,4,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4561,,AH -4562,N#CSc1ccc(N)cc1,pKAH1,2.9,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4562,,AH -4563,Nc1cc(Cl)c(Cl)cc1Cl,pKAH1,1.09,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4563,,AH -4564,Nc1c(Cl)cc(Cl)cc1Cl,pKAH1,-0.03,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,4,6-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4564,,AH -4565,Nc1ccccc1OC(F)(F)F,pKAH1,2.44,25,,O5,Approximate,S32,,,"aniline, 2-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4565,,AH -4566,Nc1cccc(OC(F)(F)F)c1,pKAH1,3.25,25,,O5,Approximate,S32,,,"aniline, 3-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4566,,AH -4567,Nc1ccc(OC(F)(F)F)cc1,pKAH1,3.82,25,,O5,Approximate,S32,,,"aniline, 4-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4567,,AH -4568,Nc1cccc(C(F)(F)F)c1,pKAH1,3.2,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4568,,AH -4568,Nc1cccc(C(F)(F)F)c1,pKAH1,3.34,,Insufficient details,O,Uncertain,W14,,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4568,,AH -4569,Nc1ccc(C(F)(F)F)cc1,pKAH1,2.75,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4569,,AH -4570,Nc1cccc(S(=O)(=O)C(F)(F)F)c1,pKAH1,1.79,25,,O5,Approximate,S32,,,"aniline, 3-trifluoromethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4570,,AH -4571,Nc1ccc(S(=O)(=O)C(F)(F)F)cc1,pKAH1,-0.01,25,In aq. HCl solutions,O6,Approximate,S32,,,"aniline, 4-trifluoromethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4571,,AH -4572,Nc1cccc(SC(F)(F)F)c1,pKAH1,3.3,25,,O5,Approximate,S32,,,"aniline, 3-trifluoromethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4572,,AH -4573,Nc1ccc(SC(F)(F)F)cc1,pKAH1,2.78,25,,O5,Approximate,S32,,,"aniline, 4-trifluoromethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4573,,AH -4574,Cc1ccccc1N(C)C,pKAH1,5.85,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4574,,AH -4575,Cc1cccc(N(C)C)c1,pKAH1,5.22,25,I=0.04,E3bg,Approximate,A56,,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4575,,AH -4576,Cc1ccc(N(C)C)cc1,pKAH1,4.76,,,,,K45,,,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4576,,AH -4577,CNc1ccc(C)cc1C,pKAH1,4.56,,,,,,,,"aniline, N,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4577,,AH -4578,CNc1c(C)cccc1C,pKAH1,5.29,,,,,K45,,,"aniline, N,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4578,,AH -4579,Cc1cc(C)c(N)c(C)c1,pKAH1,4.02,,,,,K45,,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4579,,AH -4580,Cc1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1,pKAH1,-1.66,26+2,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, N,N,4-trimethyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4580,,AH -4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-10.1,Room temp.,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4581,,AH -4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-9.97,15,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4581,,AH -4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-9.87,25,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4581,,AH -4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-9.77,35,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4581,,AH -4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-9.67,45,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4581,,AH -4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-9.57,55,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4581,,AH -4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-10.03,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4581,,AH -4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-9.98,24+2,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4581,,AH -4582,CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-5.94,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,4,6-trinitro-N-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4582,,AH -4591,Nc1ccc(/N=N/c2ccccc2)cc1,pKAH1,2.82,24+2,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4591,,AH -4591,Nc1ccc(/N=N/c2ccccc2)cc1,pKAH1,2.82,24+2 (assumed),"In aq. HClO4 solutions, Ho scale",O6,Approximate,V15,,,"azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4591,,AH -4592,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,pKAH1,1.42,24+2,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4592,,AH -4593,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH1,2.96,25,In acetate/HCl buffers,O5,Uncertain,E20,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4593,,AH -4593,CN(C)c1ccc(/N=N/c2ccccc2)cc1,pKAH2,-5.34,25,In aq. H2SO4 containing 20% ethanol. pKa* values for first excited state are estimated,O6,Uncertain,E20,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4593,,AH -4596,CNc1ccc(/N=N/c2ccccc2)cc1SC,pKAH1,2.03,23,"In 1% ethanol, 0.1M HCl/KCl buffers",O6,Uncertain,S19,,,"azobenzene, 4-methylamino-3-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4596,,AH -4597,CNc1ccc(/N=N/c2ccccc2)cc1C,pKAH1,2.94,23,"In 1% ethanol, 0.1M HCl/KCl buffers",O6,Uncertain,S19,,,"azobenzene, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4597,,AH -4606,N=C(N)Cc1ccccc1,pKAH1,11.57,25,,E3bg,Approximate,V11,,,"benzene, (amidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4606,,AH -4607,CCCC(N)c1ccccc1,pKAH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4607,,AH -4608,CCCC(N)c1ccc(C)cc1,pKAH1,9.62,25,"C=0.001M, as hydrochloride pH at half-neutralisation-",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminobutyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4608,,AH -4609,CC(N)c1ccccc1,pKAH1,9.35,25,C=0.001M. as hydrochloride pH at half-neutralisation,E3bg,Uncertain,D10,,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4609,,AH -4610,NCCc1ccccc1,pKAH1,9.88,25,"I=0.02, C=0.01M, as hydrochloride ""mixed"" constant",E3bg,Approximate,K38,,,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4610,,AH -4610,NCCc1ccccc1,pKAH1,9.88,25,C=0.02M,E3bg,Uncertain,K8,,,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4610,,AH -4611,CC(N)c1cccc(Br)c1,pKAH1,8.87,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4611,,AH -4612,CC(N)c1ccc(Br)cc1,pKAH1,8.95,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4612,,AH -4613,CCCCOc1ccc(C(C)N)cc1,pKAH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4613,,AH -4614,CC(N)c1ccccc1Cl,pKAH1,8.80,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4614,,AH -4615,CC(N)c1ccc(Cl)cc1,pKAH1,9.10,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4615,,AH -4616,NCCc1ccc(O)cc1O,pKAH1,8.91,25,C=10-4M; not corrected for overlap,O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4616,,AH -4616,NCCc1ccc(O)cc1O,pKAH3,11.7,25,C=10-4M; not corrected for overlap,O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4616,,AH -4616,NCCc1ccc(O)cc1O,pKAH2,10.8,25,C=0.02M; corrected for pk1 and pk3,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4616,,AH -4617,CC(N)c1ccc(F)cc1,pKAH1,9.22,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D11,,,"benzene, 1-(1-aminoethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4617,,AH -4618,NCCc1ccccc1O,pKAH1,9.52,25,"C=10-4M; I=0.1, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4618,,AH -4618,NCCc1ccccc1O,pKAH2,10.75,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4618,,AH -4619,NCCc1cccc(O)c1,pKAH1,9.58,25,"C=10-4M; I=0.1, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4619,,AH -4619,NCCc1cccc(O)c1,pKAH2,10.50,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4619,,AH -4620,NCCc1ccc(O)cc1,pKAH1,9.74,25,"C=10-4M; I=0.1, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4620,,AH -4620,NCCc1ccc(O)cc1,pKAH2,10.52,25,C=0.02M; corrected for p_k1,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4620,,AH -4621,CC(C)c1ccc(C(C)N)cc1,pKAH1,9.42,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4621,,AH -4622,COc1ccccc1CCN,pKAH1,10.20,25,"C=0.02M, I=0.02, ""mixed"" constant",E3bg,Approximate,K8,,,"benzene, 1-(2-aminoethyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4622,,AH -4623,COc1cccc(CCN)c1,pKAH1,9.89,25,"C=0.02M, I=0.02, ""mixed"" constant",E3bg,Approximate,K8,,,"benzene, 1-(2-aminoethyl)-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4623,,AH -4624,COc1ccc(C(C)N)cc1,pKAH1,9.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4624,,AH -4625,Cc1cccc(C(C)N)c1,pKAH1,9.41,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4625,,AH -4626,Cc1ccc(C(C)N)cc1,pKAH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4626,,AH -4627,CC(N)c1cccc([N+](=O)[O-])c1,pKAH1,8.56,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4627,,AH -4628,CC(N)c1ccc([N+](=O)[O-])cc1,pKAH1,8.50,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4628,,AH -4629,CCCc1ccc(C(C)N)cc1,pKAH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4629,,AH -4630,CC(N)c1cccc(C(F)(F)F)c1,pKAH1,8.77,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4630,,AH -4631,CCCCCC(N)c1ccccc1,pKAH1,8.87,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminohexyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4631,,AH -4646,CCCCC(N)c1ccccc1,pKAH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4646,,AH -4647,CCCCC(N)c1ccc(Cl)cc1,pKAH1,8.85,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopentyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4647,,AH -4648,CCCCC(N)c1ccc(F)cc1,pKAH1,9.15,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopentyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4648,,AH -4649,CCC(N)c1ccccc1,pKAH1,9.30,,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4649,,AH -4650,CCC(N)c1cccc(Br)c1,pKAH1,8.90,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopropyl)-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4650,,AH -4651,CCC(N)c1ccc(Br)cc1,pKAH1,9.08,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopropyl)-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4651,,AH -4652,CCC(N)c1ccc(Cl)cc1,pKAH1,9.10,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopropyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4652,,AH -4675,CCCCOc1ccc(CCNC(C)(C)CO)cc1OC,pKAH1,9.30,25,,E3bg,Approximate,V12,,,"benzene, 1-n-butoxy-4-(1-hydroxy-2-isobutylamino)ethyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4675,,AH -4682,N=C(N)Nc1ccc(C(=O)O)cc1,pKAH1,10.6,,,,,K24,,,"benzene, 1-carboxy-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4682,,AH -4684,CN(C)CC#CC#Cc1ccc(Cl)cc1,pKAH1,6.61,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-chloro-4-(5-dimethylaminopenta-1,3-diynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4684,,AH -4685,N=C(N)Nc1ccc(Cl)cc1,pKAH1,10.5,,,,,K24,,,"benzene, 1-chloro-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4685,,AH -4736,CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1,pKAH1,9.834,25,C=0.008-0.010,E3bg,Approximate,L38,,,"benzene, 1-(3-diethylaminopropyl)carbamoyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4736,,AH -4756,CN(C)CC#CC#Cc1ccccc1,pKAH1,6.77,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, (5-dimethylaminopenta-1,3-diynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4756,,AH -4757,COc1ccc(C#CC#CCN(C)C)cc1,pKAH1,7.07,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-(5-dimethylaminopenta-1,3-diynyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4757,,AH -4758,Cc1ccc(C#CC#CCN(C)C)cc1,pKAH1,7.04,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-(5-dimethylaminopenta-1,3-diynyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4758,,AH -4766,N=C(N)Nc1ccccc1,pKAH1,11.0,,,,,K24,,,"benzene, guanidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4766,,AH -4767,N=C(N)Nc1ccc(O)cc1,pKAH1,12.2,,,,,K24,,,"benzene, 1-guanidino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4767,,AH -4768,COc1ccc(NC(=N)N)cc1,pKAH1,11.5,,,,,K24,,,"benzene, 1-guanidino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4768,,AH -4769,Cc1ccc(NC(=N)N)cc1,pKAH1,11.4,,,,,K24,,,"benzene, 1-guanidino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4769,,AH -4770,N=C(N)Nc1ccc([N+](=O)[O-])cc1,pKAH1,9.28,,,,,K24,,,"benzene, 1-guanidino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4770,,AH -4772,Oc1ccccc1CNCCNCc1ccccc1O,pKAH1,6.17,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4772,,AH -4772,Oc1ccccc1CNCCNCc1ccccc1O,pKAH2,8.37,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4772,,AH -4772,Oc1ccccc1CNCCNCc1ccccc1O,pKAH3,9.80,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4772,,AH -4772,Oc1ccccc1CNCCNCc1ccccc1O,pKAH4,10.50,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4772,,AH -4808,CC(C)NC(=N)Cc1ccccc1,pKAH1,12.07,25,,E3bg,Approximate,V11,,,"benzene, (N-isopropyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4808,,AH -4813,CCCNC(=N)Cc1ccccc1,pKAH1,11.97,25,,E3bg,Approximate,V11,,,"benzene, (N-propyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4813,,AH -4816,NCc1ccccc1,pKAH1,9.38,25,against thymol blue (pk=9.186),"O2, R4",Approximate,B53,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4816,,AH -4816,NCc1ccccc1,pKAH1,9.34,25,against thymol blue (pk=9.186),E3d,,L27,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4816,,AH -4816,NCc1ccccc1,pKAH1,9.38,25,against thymol blue (pk=9.186),O,,L27,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4816,,AH -4816,NCc1ccccc1,pKAH1,9.60,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4816,,AH -4818,NCC(N)c1ccccc1,pKAH1,8.55,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"benzylamine, α-(aminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4818,,AH -4818,NCC(N)c1ccccc1,pKAH2,5.757,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"benzylamine, α-(aminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4818,,AH -4819,NCc1ccccc1CN,pKAH1,9.87,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4819,,AH -4819,NCc1ccccc1CN,pKAH2,7.35,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4819,,AH -4820,c1ccc(CNCc2ccccc2)cc1,pKAH1,8.52,25,,E3b,Approximate,C16,,,"benzylamine, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4820,,AH -4822,O=C(O)CN(CC(=O)O)Cc1ccccc1,pKAH1,1.49,30,"I=0.1(KCl), C=0.005M, “mixed” constants, assumes pk1 and pk2 differ by.6",E3bg,Uncertain,S34,,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4822,,AH -4822,O=C(O)CN(CC(=O)O)Cc1ccccc1,pKAH2,2.09,30,"I=0.1(KCl), C=0.005M, “mixed” constants, assumes pk1 and pk2 differ by.6",E3bg,Uncertain,S34,,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4822,,AH -4822,O=C(O)CN(CC(=O)O)Cc1ccccc1,pKAH3,8.96,30,"I=0.1(KCl), C=0.005M, “mixed” constants",E3bg,Approximate,S34,,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4822,,AH -4823,ClCCN(CCCl)Cc1ccccc1,pKAH1,4.15,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4823,,AH -4824,CCOc1ccc(CN(CCCl)CCCl)cc1,pKAH1,4.3,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4824,,AH -4825,Fc1ccccc1CN(CCCl)CCCl,pKAH1,3.50,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4825,,AH -4826,Fc1cccc(CN(CCCl)CCCl)c1,pKAH1,3.35,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4826,,AH -4827,Fc1ccc(CN(CCCl)CCCl)cc1,pKAH1,3.85,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4827,,AH -4828,Cc1ccccc1CN(CCCl)CCCl,pKAH1,3.50,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4828,,AH -4829,Cc1cccc(CN(CCCl)CCCl)c1,pKAH1,3.80,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4829,,AH -4830,Cc1ccc(CN(CCCl)CCCl)cc1,pKAH1,4.25,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4830,,AH -4831,Cc1cc(C)c(CN(CCCl)CCCl)cc1C,pKAH1,3.75,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4831,,AH -4832,Cc1cc(C)c(CN(CCCl)CCCl)c(C)c1,pKAH1,3.40,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4832,,AH -4833,OCCN(CCO)Cc1ccccc1,pKAH1,7.81,15,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4833,,AH -4833,OCCN(CCO)Cc1ccccc1,pKAH1,7.78,20,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4833,,AH -4833,OCCN(CCO)Cc1ccccc1,pKAH1,7.68,25,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4833,,AH -4833,OCCN(CCO)Cc1ccccc1,pKAH1,7.43,35,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4833,,AH -4833,OCCN(CCO)Cc1ccccc1,pKAH1,7.30,45,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4833,,AH -4833,OCCN(CCO)Cc1ccccc1,pKAH1,7.11,55,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4833,,AH -4833,OCCN(CCO)Cc1ccccc1,pKAH1,7.20,,"I=0-0.1, extrapolated to I=0",,,R5,,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4833,,AH -4834,Cc1ccccc1CN(CCO)CCO,pKAH1,7.10,,,,,R4,,,"benzylamine, N,N-bis(2-hydroxyethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4834,,AH -4835,Cc1cccc(CN(CCO)CCO)c1,pKAH1,7.00,,,,,R4,,,"benzylamine, N,N-bis(2-hydroxyethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4835,,AH -4836,Cc1ccc(CN(CCO)CCO)cc1,pKAH1,7.2,,,,,R4,,,"benzylamine, N,N-bis(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4836,,AH -4837,Cc1cc(C)c(CN(CCO)CCO)c(C)c1,pKAH1,7.45,,,,,R5,,,"benzylamine, N,N-bis(2-hydroxyethyl)-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4837,,AH -4838,CC(O)CN(Cc1ccccc1)CC(C)O,pKAH1,7.5,25,I=0.06,E3bg,Uncertain,P18,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4838,,AH -4838,CC(O)CN(Cc1ccccc1)CC(C)O,pKAH1,7.2,39,I=0.06,E3bg,Uncertain,P18,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4838,,AH -4838,CC(O)CN(Cc1ccccc1)CC(C)O,pKAH1,6.9,58,I=0.06,E3bg,Uncertain,P18,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4838,,AH -4839,NCc1cccc(Br)c1,pKAH1,8.98,25,,O2,Approximate,B53,,,"benzylamine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4839,,AH -4840,NCc1ccc(Br)cc1,pKAH1,9.13,25,,O2,Approximate,B53,,,"benzylamine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4840,,AH -4843,CC(C)(C)NCc1ccccc1,pKAH1,10.19,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4843,,AH -4844,NCc1cccc(Cl)c1,pKAH1,9.01,25,,O2,Approximate,B53,,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4844,,AH -4844,NCc1cccc(Cl)c1,pKAH1,8.99,25,,E3d,,L27,,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4844,,AH -4844,NCc1cccc(Cl)c1,pKAH1,9.00,25,,O,,L27,,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4844,,AH -4845,NCc1ccc(Cl)cc1,pKAH1,9.18,25,,E3d,,L27,,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4845,,AH -4845,NCc1ccc(Cl)cc1,pKAH1,9.20,25,,O,,L27,,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4845,,AH -4845,NCc1ccc(Cl)cc1,pKAH1,9.14,25,,O2,Approximate,B53,,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4845,,AH -4851,N#CC(N)c1ccccc1,pKAH1,4.40,20,C=0.1M,E3bg,Approximate,G18,,,"benzylamine, α-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4851,,AH -4852,N#Cc1ccc(CN)cc1,pKAH1,8.52,25,,O2,Uncertain,B53,,,"benzylamine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4852,,AH -4855,N#CCC(N)c1ccccc1,pKAH1,6.70,20,,E3bg,Approximate,G18,,,"benzylamine, α-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4855,,AH -4858,CN(C)Cc1ccccc1,pKAH1,9.03,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4858,,AH -4859,CN(C)Cc1cccc([N+](=O)[O-])c1,pKAH1,8.20,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4859,,AH -4860,CN(C)Cc1ccc([N+](=O)[O-])cc1,pKAH1,8.14,25,"I=0.2(NaCl) ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4860,,AH -4861,O=[N+]([O-])c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1,pKAH1,-4.90,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4861,,AH -4862,O=[N+]([O-])c1ccc(NCc2cccc(F)c2)c([N+](=O)[O-])c1,pKAH1,-5.46,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4862,,AH -4863,O=[N+]([O-])c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1,pKAH1,-4.99,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4863,,AH -4864,COc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,pKAH1,-5.07,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4864,,AH -4865,COc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,pKAH1,-4.51,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4865,,AH -4866,Cc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,pKAH1,-4.68,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4866,,AH -4867,Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,pKAH1,-4.70,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4867,,AH -4868,O=[N+]([O-])c1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,pKAH1,-6.05,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4868,,AH -4869,O=[N+]([O-])c1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,pKAH1,-6.23,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4869,,AH -4871,NCc1cccc(F)c1,pKAH1,9.04,25,,O2,Approximate,B53,,,"benzylamine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4871,,AH -4872,NCc1ccc(F)cc1,pKAH1,9.30,25,,O2,Approximate,B53,,,"benzylamine, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4872,,AH -4878,N=C(CC(N)c1ccccc1)NO,pKAH1,8.00,20,C=0.1M,E3bg,Approximate,G18,,,"benzylamine, α-[(N-hydroxy)amidino]methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4878,,AH -4878,N=C(CC(N)c1ccccc1)NO,pKAH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"benzylamine, α-[(N-hydroxy)amidino]methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4878,,AH -4879,CC(C)NCc1ccccc1,pKAH1,9.69,25,"I=0.2(NaCl) ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4879,,AH -4880,COc1cccc(CN)c1,pKAH1,9.29,25,,O2,Approximate,B53,,,"benzylamine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4880,,AH -4881,COc1ccc(CN)cc1,pKAH1,9.51,25,,O2,Approximate,B53,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4881,,AH -4881,COc1ccc(CN)cc1,pKAH1,9.56,25,,E3d,,L27,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4881,,AH -4881,COc1ccc(CN)cc1,pKAH1,9.50,25,,O,,L27,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4881,,AH -4885,CNCc1ccccc1,pKAH1,9.59,25,,E3d,,L27,,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4885,,AH -4885,CNCc1ccccc1,pKAH1,9.56,25,,O,,L27,,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4885,,AH -4886,Cc1cccc(CN)c1,pKAH1,9.45,25,,O2,Approximate,B53,,,"benzylamine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4886,,AH -4887,Cc1ccc(CN)cc1,pKAH1,9.54,25,,O2,Approximate,B53,,,"benzylamine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4887,,AH -4888,CNCc1cccc([N+](=O)[O-])c1,pKAH1,8.77,25,,E3d,,L27,,,"benzylamine, N-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4888,,AH -4889,CNCc1ccc([N+](=O)[O-])cc1,pKAH1,8.63,25,,E3d,,L27,,,"benzylamine, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4889,,AH -4889,CNCc1ccc([N+](=O)[O-])cc1,pKAH1,8.54,25,,O,,L27,,,"benzylamine, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4889,,AH -4890,NCc1cccc([N+](=O)[O-])c1,pKAH1,8.65,25,,O2,Approximate,B53,,,"benzylamine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4890,,AH -4890,NCc1cccc([N+](=O)[O-])c1,pKAH1,8.52,25,,E3d,,L27,,,"benzylamine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4890,,AH -4891,NCc1ccc([N+](=O)[O-])cc1,pKAH1,8.50,25,,O2,Approximate,B53,,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4891,,AH -4891,NCc1ccc([N+](=O)[O-])cc1,pKAH1,8.38,25,,E3d,,L27,,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4891,,AH -4891,NCc1ccc([N+](=O)[O-])cc1,pKAH1,8.51,25,,O,,L27,,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4891,,AH -4893,CC(=O)c1ccc(-c2ccc(N)cc2)cc1,pKAH1,3.98,25,,,,L29,,,"biphenyl, 4-acetyl-4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4893,,AH -4894,Nc1ccc(-c2ccccc2)cc1,pKAH1,4.24,,I=0,O,,T25,,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4894,,AH -4895,COc1ccc(-c2ccc(N)cc2)cc1,pKAH1,4.25,25,,,,L29,,,"biphenyl, 4-amino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4895,,AH -4896,Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1,pKAH1,3.86,20,"I=0.01, ""practical” constant",O5,Approximate,B76b,,,"biphenyl, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4896,,AH -4896,Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1,pKAH1,3.67,25,"I=0.01, ""practical” constant",,,L29,,,"biphenyl, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4896,,AH -4898,Nc1ccc2c(c1)-c1ccccc1C2,pKAH1,4.68,25,"I=0.01, acetate buffers",O5,Approximate,D6,,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4898,,AH -4899,Cc1c(N)ccc2c1-c1ccccc1C2,pKAH1,4.83,25,"I=0.01, acetate buffers",O5,Approximate,D6,,,"fluorene, 3-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4899,,AH -4900,N=C(N)Cc1cccc2ccccc12,pKAH1,11.31,25,,E3bg,Approximate,V11,,,"Naphthalene, 1-(amidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4900,,AH -4901,Nc1cccc2ccccc12,pKAH1,3.94,25,"C=2x10-4M, acetate buffers",O5,Approximate,F10,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4901,,AH -4901,Nc1cccc2ccccc12,pKAH1,3.86,,"C=2x10-4M, acetate buffers",C,,L30,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4901,,AH -4901,Nc1cccc2ccccc12,pKAH1,3.92,,"C=2x10-4M, acetate buffers",E,,L30,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4901,,AH -4901,Nc1cccc2ccccc12,pKAH1,3.98,25,"C=2x10-4M, acetate buffers",O2,,K34,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4901,,AH -4902,Nc1ccc2ccccc2c1,pKAH1,4.20,25,,O5,Approximate,F10,,,"Naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4902,,AH -4902,Nc1ccc2ccccc2c1,pKAH1,4.16,25,,O2,,K34,,,"Naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4902,,AH -4903,Cc1cccc2c(N)ccc(C)c12,pKAH1,4.42,25,,O5,Approximate,F10,,,"Naphthalene, 1-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4903,,AH -4904,Cc1cccc2cc(N)cc(C)c12,pKAH1,4.27,25,,O5,Approximate,F10,,,"Naphthalene, 2-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4904,,AH -4905,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,pKAH1,-6.5,24+2,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"Naphthalene, 1-amino-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4905,,AH -4908,Cc1ccc(N)c2ccccc12,pKAH1,4.37,25,,O5,Approximate,F10,,,"Naphthalene, 1-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4908,,AH -4909,Cc1cc(N)cc2ccccc12,pKAH1,4.31,25,,O5,Approximate,F10,,,"Naphthalene, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4909,,AH -4910,CS(=O)(=O)c1cc(N)c2ccccc2c1,pKAH1,2.04,25,,O2,,K34,,,"Naphthalene, 1-amino-3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4910,,AH -4911,CS(=O)(=O)c1ccc(N)c2ccccc12,pKAH1,0.80,25,,O2,,K34,,,"Naphthalene, 1-amino-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4911,,AH -4912,CS(=O)(=O)c1cccc2c(N)cccc12,pKAH1,2.77,25,,O2,,K34,,,"Naphthalene, 1-amino-5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4912,,AH -4913,CS(=O)(=O)c1ccc2c(N)cccc2c1,pKAH1,2.97,25,,O2,,K34,,,"Naphthalene, 1-amino-6-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4913,,AH -4914,CS(=O)(=O)c1ccc2cccc(N)c2c1,pKAH1,2.71,25,,O2,,K34,,,"Naphthalene, 1-amino-7-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4914,,AH -4915,CS(=O)(=O)c1cccc2cccc(N)c12,pKAH1,2.06,25,,O2,,K34,,,"Naphthalene, 1-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4915,,AH -4916,CS(=O)(=O)c1c(N)ccc2ccccc12,pKAH1,-0.55,25,,O2,,K34,,,"Naphthalene, 2-amino-1-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4916,,AH -4917,CS(=O)(=O)c1cc(N)cc2ccccc12,pKAH1,2.61,25,,O2,,K34,,,"Naphthalene, 2-amino-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4917,,AH -4918,CS(=O)(=O)c1cccc2cc(N)ccc12,pKAH1,3.07,25,,O2,,K34,,,"Naphthalene, 2-amino-5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4918,,AH -4919,CS(=O)(=O)c1ccc2cc(N)ccc2c1,pKAH1,2.77,25,,O2,,K34,,,"Naphthalene, 2-amino-6-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4919,,AH -4920,CS(=O)(=O)c1ccc2ccc(N)cc2c1,pKAH1,3.12,25,,O2,,K34,,,"Naphthalene, 2-amino-7-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4920,,AH -4921,CS(=O)(=O)c1cccc2ccc(N)cc12,pKAH1,2.70,25,,O2,,K34,,,"Naphthalene, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4921,,AH -4924,CN(C)c1cccc2cccc(N(C)C)c12,pKAH1,12.34,,"For pk2, half-protonation in 86% H2SO4",,Uncertain,A27,,,"Naphthalene, 1,8-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4924,,AH -4924,CN(C)c1cccc2cccc(N(C)C)c12,pKAH2,-10.5,,"For pk2, half-protonation in 86% H2SO4",,Uncertain,A27,,,"Naphthalene, 1,8-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4924,,AH -4925,CNc1cccc2cccc(NC)c12,pKAH1,5.61,,No details,,Uncertain,A27,,,"Naphthalene, 1,8-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4925,,AH -4926,Nc1ccc2ccccc2c1N,pKAH1,4.76,25+1,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"Naphthalene, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4926,,AH -4927,Nc1cccc2cccc(N)c12,pKAH1,4.44,25+1,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"Naphthalene, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4927,,AH -4927,Nc1cccc2cccc(N)c12,pKAH1,4.61,,No details,,Uncertain,A27,,,"Naphthalene, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4927,,AH -4929,CNc1cccc2cccc(N(C)C)c12,pKAH1,6.43,,No details,,Uncertain,A27,,,"Naphthalene, 1-dimethylamino-8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4929,,AH -4932,CC(C)NC(=N)Cc1cccc2ccccc12,pKAH1,11.70,25,,E3bg,Approximate,V11,,,"Naphthalene, 1-(N-isopropyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4932,,AH -4933,CC(C)NCC(=O)c1ccc2ccccc2c1,pKAH1,8.72,25,No details,,Uncertain,M3a,,,"Naphthalene, 2-(isopropylaminomethylcarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4933,,AH -4934,CCCNC(=N)Cc1cccc2ccccc12,pKAH1,11.64,25,,E3bg,Approximate,V11,,,"Naphthalene, 1-(N-n-propyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4934,,AH -4940,Nc1ccc(C=Cc2ccccc2)cc1,pKAH1,4.18,25,,,,L29,,,"stilbene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4940,,AH -4941,Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1,pKAH1,3.80,25,,,,L29,,,"stilbene, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4941,,AH -4957,C1CCCNCC1,pKAH1,10.93,30,,E3b,Uncertain,H13,,,"azepine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4957,,AH -4958,CN1CCCCCC1,pKAH1,10.30,30,,E3b,Uncertain,H13,,,"azepine, hexahydro-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4958,,AH -4959,NCCNCC1CCCO1,pKAH1,9.90,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2-(2-aminoethylaminomethyl)-2,3,4,5-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4959,,AH -4959,NCCNCC1CCCO1,pKAH2,6.73,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2-(2-aminoethylaminomethyl)-2,3,4,5-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4959,,AH -4961,C1CCNCC1,pKAH1,11.20,25,"I=0.2(NaCl), “mixed” constant",E3bg,Approximate,R22a,,- Other measurements: L2a,Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4961,,AH -4963,NCCC1CCCCN1,pKAH1,10.78,10,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4963,,AH -4963,NCCC1CCCCN1,pKAH2,8.79,10,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4963,,AH -4963,NCCC1CCCCN1,pKAH1,10.37,20,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4963,,AH -4963,NCCC1CCCCN1,pKAH2,8.33,20,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4963,,AH -4963,NCCC1CCCCN1,pKAH1,10.10,30,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4963,,AH -4963,NCCC1CCCCN1,pKAH2,8.07,30,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4963,,AH -4963,NCCC1CCCCN1,pKAH1,9.87,40,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4963,,AH -4963,NCCC1CCCCN1,pKAH2,7.81,40,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4963,,AH -4964,NCC1CCCCN1,pKAH1,9.97,10,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4964,,AH -4964,NCC1CCCCN1,pKAH2,6.54,10,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4964,,AH -4964,NCC1CCCCN1,pKAH1,9.70,20,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4964,,AH -4964,NCC1CCCCN1,pKAH2,6.33,20,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4964,,AH -4964,NCC1CCCCN1,pKAH1,9.46,30,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4964,,AH -4964,NCC1CCCCN1,pKAH2,6.12,30,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4964,,AH -4964,NCC1CCCCN1,pKAH1,9.21,40,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4964,,AH -4964,NCC1CCCCN1,pKAH2,5.77,40,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4964,,AH -4965,O=C(O)CN1CCCCC1,pKAH1,1.98,25,C=0.02M,E3bg,Approximate,R9,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4965,,AH -4965,O=C(O)CN1CCCCC1,pKAH2,10.20,25,C=0.02M,E3bg,Approximate,R9,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4965,,AH -4965,O=C(O)CN1CCCCC1,pKAH1,2.13,20,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4965,,AH -4965,O=C(O)CN1CCCCC1,pKAH2,10.25,20,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4965,,AH -4966,O=C(O)C1CCCC(C(=O)O)N1,pKAH1,2.54,25,"I=0.1(KNO3), C=0.0025M, concentration constants",E3bg,,T16,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4966,,AH -4966,O=C(O)C1CCCC(C(=O)O)N1,pKAH2,10.12,25,"I=0.1(KNO3), C=0.0025M, concentration constants",E3bg,,T16,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4966,,AH -4966,O=C(O)C1CCCC(C(=O)O)N1,pKAH1,2.87,30,“Mixed” constants,E3bg,Uncertain,T17,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4966,,AH -4966,O=C(O)C1CCCC(C(=O)O)N1,pKAH2,9.92,30,“Mixed” constants,E3bg,Uncertain,T17,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4966,,AH -4967,CC1(C)CC(O)CC(C)(C)N1O,pKAH1,6.10,,,E,,R28,,,"piperidine, 1,4-dihydroxy-2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4967,,AH -4969,CC1CCCN(C)C1,pKAH1,10.02,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4969,,AH -4970,CC1CCN(C)CC1,pKAH1,10.05,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4970,,AH -4971,CC1CCNC(C)C1,pKAH1(cis),10.73,25,cis-isomer C=0.005M; value probably low,E3bg,Uncertain,L2a,,,"piperidine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4971,,AH -4971,CC1CCNC(C)C1,pKAH1(trans),10.67,25,trans-isomer C=0.005M; value probably low,E3bg,Uncertain,L2a,,,"piperidine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4971,,AH -4973,CC1(C)CCCNC1,pKAH1,10.38,30,,E3b,Uncertain,H13,,,"piperidine, 3,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4973,,AH -4974,C=C1CCN(C)C(C)C1,pKAH1,9.25,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2-dimethyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4974,,AH -4975,C=C1CCN(C)CC1C,pKAH1,9.09,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3-dimethyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4975,,AH -4976,O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,pKAH1,-0.38,26+2,"special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"piperidine, N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4976,,AH -4978,CCC1CCNCC1,pKAH1,10.89,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4978,,AH -4980,CCN1CCCC(C)C1,pKAH1,10.33,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4980,,AH -4981,CCN1CCC(C)CC1,pKAH1,10.28,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4981,,AH -4983,CC1(C)CC(O)CC(C)(C)N1,pKAH1,10.05,,,E,,R28,,,"piperidine, 4-hydroxy-2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4983,,AH -4984,CC1(C)CC(=O)CC(C)(C)N1O,pKAH1,4.30,,,E,,R28,,,"piperidine, 1-hydroxy-2,2,6,6-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4984,,AH -4985,CC(C)CN1CCCCC1,pKAH1,10.44,25,,E3bg,Uncertain,S48,,,"piperidine, 1-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4985,,AH -4986,CC(C)C1CCCNC1,pKAH1,10.75,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4986,,AH -4987,CC(C)C1CCNCC1,pKAH1,10.85,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4987,,AH -4988,CC(C)=C1CCCNC1,pKAH1,10.47,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 3-isopropylidene-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4988,,AH -4989,CN1CCCCC1,pKAH1,10.38,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,- Other measurements: L2a,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4989,,AH -4991,CC1CCNCC1,pKAH1,10.78,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp4991,,AH -4992,C=C(C)CC(=O)OC(C)N1CCCCC1,pKAH1,8.37,25,I=0.005-0.1(KCl),E3bg,Approximate,T31,,,"piperidine, 1-(2-methylallylcarbonyloxy)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4992,,AH -4993,C=C1CCCN(C)C1,pKAH1,9.31,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-methyl-3-methylene-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4993,,AH -4994,C=C1CCN(C)CC1,pKAH1,9.03,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-methyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4994,,AH -4995,CC(C)=CN1CCCCC1,pKAH1,8.35,25,Initial pH at half-neutralisation,"E,g",Uncertain,S48,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4995,,AH -4995,CC(C)=CN1CCCCC1,pKAH1,8.35,25,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4995,,AH -4995,CC(C)=CN1CCCCC1,pKAH1,8.35,39.6,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4995,,AH -4995,CC(C)=CN1CCCCC1,pKAH1,8.5,50.2,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4995,,AH -4996,CN1CC(C)(C)CC(C)(C)C1,pKAH1,9.43,30,,E3b,Uncertain,H13,,,"piperidine, 1,3,3,5,5-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4996,,AH -4997,CC1(C)CNCC(C)(C)C1,pKAH1,10.10,30,,E3b,Uncertain,H13,,,"piperidine, 3,3,5,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp4997,,AH -4998,CC1(C)CC(=O)CC(C)(C)N1,pKAH1,7.90,,,E,,R28,,,"piperidine, 2,2,6,6-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp4998,,AH -4999,C[C@H]1CCN(C)[C@H](C)C1,pKAH1(cis),10.09,25,"cis-isomer, C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp4999,,AH -4999,C[C@H]1CCN(C)[C@H](C)C1,pKAH1(trans),10.37,25,"trans-isomer C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp4999,,AH -5000,CC1CCCC(C)N1C,pKAH1(cis),10.49,25,"cis-isomer, C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5000,,AH -5000,CC1CCCC(C)N1C,pKAH1(trans),10.64,25,"trans-isomer, C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5000,,AH -5001,CN1CCCC(C)(C)C1,pKAH1,9.77,30,,H13,Uncertain,E3b,,,"piperidine, 1,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5001,,AH -5002,CC1CC(C)CN(C)C1,pKAH1(cis),10.00,25,"cis-isomer, C=0.005M. value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5002,,AH -5002,CC1CC(C)CN(C)C1,pKAH1(trans),9.99,25,"trans-isomer, C=0.005M. value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5002,,AH -5003,c1ccncc1,pKAH1,5.426,5,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.374,10,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.322,15,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.278,20,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.229,25,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.186,30,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.123,35,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.065,40,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.003,45,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,4.940,50,"C=2x10-4M, I~10-4",O5,Reliable,G30,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.27,20,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.11,30,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,4.99,40,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,4.89,50,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.21,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.266,20,I=0.005 to 0.025,E3bg,Reliable,P38,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.198,25,I=0.005 to 0.025,E3bg,Reliable,P38,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.42,5.5,I=0.02,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.27,20.1,I=0.02,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.21,25.1,I=0.02,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.11,35.1,I=0.02,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,4.87,65.1,I=0.02,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.54,5.5,For [2H5]pyridine in H2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.38,20.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.33,25.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.21,35.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,4.95,65.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.96,5.5,For pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.78,20.1,For pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.72,25.1,For pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.61,35.1,For pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.31,65.1,For pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,6.08,5.5,For [2H5]pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.89,20.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.83,25.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.71,35.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.41,65.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5003,c1ccncc1,pKAH1,5.22,25,For [2H5]pyridine in D2O,E3bg,Approximate,O5,Thermodynamic quantities are derived from the results; Thermodynamic quantities are calculated from the results,"- Other measurements: K1, C16. - - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5003,,AH -5004,CC(=O)OCc1ccccn1,pKAH1,3.85,not_stated,,E,Uncertain,G37,,,"pyridine, 2-acetoxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5004,,AH -5005,CC(=O)c1ccccn1,pKAH1,2.81,5,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5005,,AH -5005,CC(=O)c1ccccn1,pKAH1,2.73,17,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5005,,AH -5005,CC(=O)c1ccccn1,pKAH1,2.64,25,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5005,,AH -5005,CC(=O)c1ccccn1,pKAH1,2.58,35,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5005,,AH -5005,CC(=O)c1ccccn1,pKAH1,2.51,45,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5005,,AH -5005,CC(=O)c1ccccn1,pKAH1,2.68,25,"C=10-3 – 4x10-3M, I=0.1(KNO3)",O5,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5005,,AH -5005,CC(=O)c1ccccn1,pKAH1,2.87,25,"C=0.01M, I=0.05-0.5",E3bg,Approximate,N23a,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5005,,AH -5005,CC(=O)c1ccccn1,pKAH1,2.83,25,"C=10-4M, spectrophotometric titration",O5,Approximate,N23a,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5005,,AH -5006,CC(=O)c1cccnc1,pKAH1,3.43,5,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5006,,AH -5006,CC(=O)c1cccnc1,pKAH1,3.32,17,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5006,,AH -5006,CC(=O)c1cccnc1,pKAH1,3.26,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5006,,AH -5006,CC(=O)c1cccnc1,pKAH1,3.20,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5006,,AH -5006,CC(=O)c1cccnc1,pKAH1,3.12,45,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5006,,AH -5006,CC(=O)c1cccnc1,pKAH1,3.30,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)",O5,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5006,,AH -5007,CC(=O)c1ccncc1,pKAH1,3.51,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5007,,AH -5007,CC(=O)c1ccncc1,pKAH1,3.71,5,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5007,,AH -5007,CC(=O)c1ccncc1,pKAH1,3.59,17,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5007,,AH -5007,CC(=O)c1ccncc1,pKAH1,3.51,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5007,,AH -5007,CC(=O)c1ccncc1,pKAH1,3.43,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5007,,AH -5007,CC(=O)c1ccncc1,pKAH1,3.33,45,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5007,,AH -5007,CC(=O)c1ccncc1,pKAH1,3.51,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)",O5,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5007,,AH -5008,Nc1ccccn1,pKAH2,-7.55,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5008,,AH -5008,Nc1ccccn1,pKAH1,6.86,not stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5008,,AH -5009,Nc1cccnc1,pKAH1,6.04,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5009,,AH -5009,Nc1cccnc1,pKAH2,-1.43,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5009,,AH -5010,Nc1ccncc1,pKAH1,9.12,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5010,,AH -5010,Nc1ccncc1,pKAH2,-6.06,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5010,,AH -5011,Nc1cccc(Br)n1,pKAH1,2.60,20,C=9x10-5M. spectrophotometric titration,O5,Approximate,B20,,,"pyridine, 2-amino-6-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5011,,AH -5012,Nc1ncccc1C(=O)O,pKAH1,2.25,not_stated,C=10-4M,O5,Uncertain,H38,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5012,,AH -5012,Nc1ncccc1C(=O)O,pKAH2,6.54,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5012,,AH -5013,Nc1cc(C(=O)O)ccn1,pKAH1,1.95,not_stated,C=10-4M,O5,Uncertain,H38,,,"pyridine, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5013,,AH -5013,Nc1cc(C(=O)O)ccn1,pKAH2,6.37,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5013,,AH -5014,Nc1ccncc1NC(=O)C(=O)O,pKAH1,1.37,20,,O5,Approximate,,,,"pyridine, 4-amino-3-carboxyformamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5014,,AH -5014,Nc1ccncc1NC(=O)C(=O)O,pKAH2,8.09,20,,O5,Approximate,,,,"pyridine, 4-amino-3-carboxyformamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5014,,AH -5015,Nc1cc(Cl)ccn1,pKAH1,5.70,20,"C=1.5x10-4M, spectrophotometric titration, I<0.001",O5,Approximate,B20,,,"pyridine, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5015,,AH -5016,N#Cc1ccc(N)nc1,pKAH1,3.41,20,,O5,Approximate,B88,,,"pyridine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5016,,AH -5017,Nc1cc(C(=O)O)nc(C(=O)O)c1,pKAH1,1.8,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 4-amino-2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5017,,AH -5017,Nc1cc(C(=O)O)nc(C(=O)O)c1,pKAH2,9.19,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 4-amino-2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5017,,AH -5018,Nc1ncc(Cl)cc1Cl,pKAH1,2.75,20,,O5,Approximate,B88,,,"pyridine, 2-amino-3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5018,,AH -5019,Nc1cc(Cl)nc(Cl)c1,pKAH1,1.17,,No details,,,R27,,,"pyridine, 4-amino-2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5019,,AH -5020,Nc1cnc(Cl)cc1Cl,pKAH1,0.73,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 5-amino-2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5020,,AH -5021,Cn1cccc(N)c1=O,pKAH1,2.94,20,"C=2x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5021,,AH -5022,Cn1ccc(=O)c(N)c1,pKAH1,3.88,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5022,,AH -5022,Cn1ccc(=O)c(N)c1,pKAH2,-0.17,20,"C=5x10-5M, Ho scale",O6,Uncertain,B26,,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5022,,AH -5022,Cn1ccc(=O)c(N)c1,pKAH1,3.91,not stated,C=0.016M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5022,,AH -5023,Cn1cc(N)ccc1=O,pKAH1,3.80,20,"C=4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5023,,AH -5024,Cn1c(N)cccc1=O,pKAH1,2.09,20,C=4x10-5M,"O5, O6",Approximate,B26,,,"pyridine, 6-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5024,,AH -5024,Cn1c(N)cccc1=O,pKAH2,-6.25,20,"C=4x10-5M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 6-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5024,,AH -5025,Nc1c[nH]ccc1=O,pKAH1,3.84,20,C=5x10-5M,O5,Approximate,B20,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5025,,AH -5025,Nc1c[nH]ccc1=O,pKAH2,11.38,20,"C=5x10-5M, I=0.01, butylamine buffers",O5,Approximate,B20,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5025,,AH -5025,Nc1c[nH]ccc1=O,pKAH(dicat),0.04,20,In aq. HCl solutions,O6,Approximate,B20,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5025,,AH -5025,Nc1c[nH]ccc1=O,pKAH1,3.86,not_stated,C=0.033M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5025,,AH -5025,Nc1c[nH]ccc1=O,pKAH2,11.27,not_stated,C=0.033M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5025,,AH -5026,CCOC(=O)c1cccnc1N,pKAH1,4.73,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5026,,AH -5027,CCOC(=O)c1ccnc(N)c1,pKAH1,5.25,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5027,,AH -5030,NCCc1ccccn1,pKAH1,9.59,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5030,,AH -5030,NCCc1ccccn1,pKAH2,3.92,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5030,,AH -5032,NCCNCCc1cccnc1,pKAH1,9.78,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,W1,,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5032,,AH -5032,NCCNCCc1cccnc1,pKAH2,6.76,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,W1,,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5032,,AH -5032,NCCNCCc1cccnc1,pKAH3,4.61,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,W1,,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5032,,AH -5033,NCCNCc1ccccn1,pKAH1,9.54,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5033,,AH -5033,NCCNCc1ccccn1,pKAH2,5.91,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5033,,AH -5033,NCCNCc1ccccn1,pKAH3,1.84,25,"I=0.1(KNO3)., concentration constants",E3bg,Uncertain,R22,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5033,,AH -5033,NCCNCc1ccccn1,pKAH1,9.78,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5033,,AH -5033,NCCNCc1ccccn1,pKAH2,5.74,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5033,,AH -5033,NCCNCc1ccccn1,pKAH3,2.33,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5033,,AH -5034,NCCNCc1cccnc1,pKAH1,9.64,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5034,,AH -5034,NCCNCc1cccnc1,pKAH2,5.99,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5034,,AH -5034,NCCNCc1cccnc1,pKAH3,3.31,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5034,,AH -5035,NCCNCc1ccncc1,pKAH1,9.60,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5035,,AH -5035,NCCNCc1ccncc1,pKAH2,5.81,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5035,,AH -5035,NCCNCc1ccncc1,pKAH3,3.44,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5035,,AH -5036,Nc1cc(O)ccn1,pKAH1,-6.58,20,"C=2x10-5M, in aq. H2SO4 solutions -Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5036,,AH -5036,Nc1cc(O)ccn1,pKAH2,5.04,20,"C=2-4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5036,,AH -5036,Nc1cc(O)ccn1,pKAH3,10.69,20,"C=2-4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5036,,AH -5037,Nc1cccc(O)n1,pKAH1,-6.12,20,"C=4x10-5M, - in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5037,,AH -5037,Nc1cccc(O)n1,pKAH2,2.32,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5037,,AH -5037,Nc1cccc(O)n1,pKAH3,11.38,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5037,,AH -5038,Nc1cccnc1O,pKAH1,-3.6,20,Material unstable in strong H2SO4 solutions,O6,Very uncertain,B26,,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5038,,AH -5038,Nc1cccnc1O,pKAH2,2.78,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5038,,AH -5038,Nc1cccnc1O,pKAH3,12.57,20,"C=4x10-5M, in aq. KOH solutions",O7,Approximate,B26,,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5038,,AH -5039,Nc1cnccc1O,pKAH1,0.04,20,"C=2x10-5M, Ho scale",O6,Approximate,B26,,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5039,,AH -5039,Nc1cnccc1O,pKAH2,3.84,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5039,,AH -5039,Nc1cnccc1O,pKAH3,11.38,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5039,,AH -5040,Nc1ccnc(O)c1,pKAH1,-5.14,20,"C=3x10-5M in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5040,,AH -5040,Nc1ccnc(O)c1,pKAH2,2.65,20,"C=2x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5040,,AH -5040,Nc1ccnc(O)c1,pKAH3,13.54,20,"C=3x10-5M, in aq. NaOH solutions",O7,Approximate,B26,,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5040,,AH -5041,Nc1ccc(O)nc1,pKAH1,-0.61,20,"C=4x10-5M, Ho scale",O6,Uncertain,B26,,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5041,,AH -5041,Nc1ccc(O)nc1,pKAH2,3.77,20,"C=4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5041,,AH -5041,Nc1ccc(O)nc1,pKAH3,11.65,20,"C=4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5041,,AH -5042,Nc1cnccc1S,pKAH1,1.60,20,"C=3x10-5M, in aq. HCl solutions -Ho scale",O6,Approximate,B20,,,"pyridine, 3-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5042,,AH -5042,Nc1cnccc1S,pKAH2,9.22,20,"C=3x10-5M, I=0.01",O5,Approximate,B20,,,"pyridine, 3-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5042,,AH -5043,COc1ccnc(N)c1,pKAH1,7.62,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5043,,AH -5043,COc1ccnc(N)c1,pKAH2,-6.94,20,"C=3x10-5M in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5043,,AH -5044,COc1cccc(N)n1,pKAH1,4.64,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5044,,AH -5044,COc1cccc(N)n1,pKAH2,-7.2,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5044,,AH -5045,COc1ncccc1N,pKAH1,3.35,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5045,,AH -5045,COc1ncccc1N,pKAH2,-0.96,20,"C=5x10-5M, Ho scale",O6,Uncertain,B26,,,"pyridine, 3-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5045,,AH -5046,COc1ccncc1N,pKAH1,7.30,20,"C=10-4M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5046,,AH -5046,COc1ccncc1N,pKAH2,-0.62,20,"C=10-4M, Ho scale",O6,Uncertain,B26,,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5046,,AH -5046,COc1ccncc1N,pKAH1,7.52,not stated,C=0.016M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5046,,AH -5047,COc1cc(N)ccn1,pKAH1,7.05,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5047,,AH -5047,COc1cc(N)ccn1,pKAH2,-5.86,20,"C=5x10-5M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5047,,AH -5048,COc1ccc(N)cn1,pKAH1,4.28,20,"C=3x10-4M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5048,,AH -5048,COc1ccc(N)cn1,pKAH2,0.05,20,"C=3x10-5M, Ho scale",O6,Approximate,B26,,,"pyridine, 5-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5048,,AH -5049,COC(=O)c1cccnc1N,pKAH1,4.78,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5049,,AH -5050,COC(=O)c1ccnc(N)c1,pKAH1,5.21,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5050,,AH -5051,NCc1ccccn1,pKAH1,8.57,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5051,,AH -5051,NCc1ccccn1,pKAH2,2.14,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5051,,AH -5051,NCc1ccccn1,pKAH1,8.79,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5051,,AH -5051,NCc1ccccn1,pKAH2,2.04,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5051,,AH -5052,Cc1cccnc1N,pKAH1,7.48,20,C=0.005M,O5,Approximate,B70,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5052,,AH -5052,Cc1cccnc1N,pKAH2,-7.59,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5052,,AH -5052,Cc1cccnc1N,pKAH1,7.20,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5052,,AH -5053,Cc1ccnc(N)c1,pKAH1,7.38,not_stated,C=0.005M,E3bg,Approximate,H38,,,"pyridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5053,,AH -5054,Cc1ccc(N)nc1,pKAH1,7.46,20,In aq. H2SO4 solutions,O5,Approximate,B70,,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5054,,AH -5054,Cc1ccc(N)nc1,pKAH2,-6.80,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5054,,AH -5055,CNc1ccncc1N,pKAH1,9.57,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 3-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5055,,AH -5055,CNc1ccncc1N,pKAH2,0.38,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 3-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5055,,AH -5056,CNc1cnccc1N,pKAH1,9.37,20,C=4x10-5M -,O5,Approximate,B15,,,"pyridine, 4-amino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5056,,AH -5056,CNc1cnccc1N,pKAH2,0.12,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 4-amino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5056,,AH -5057,Cc1cc([N+](=O)[O-])cnc1N,pKAH1,3.58,20,,O5,Approximate,B70,,,"pyridine, 2-amino-3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5057,,AH -5058,Cc1cnc(N)c([N+](=O)[O-])c1,pKAH1,2.98,20,,O5,Approximate,B70,,,"pyridine, 2-amino-5-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5058,,AH -5059,CSc1ccc(N)cn1,pKAH1,3.03,20,"C=1.6x10-5M, spectrophotometric titration",O5,Approximate,B20,,,"pyridine, 5-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5059,,AH -5059,CSc1ccc(N)cn1,pKAH2,-0.58,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B20,,,"pyridine, 5-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5059,,AH -5060,Nc1ncccc1[N+](=O)[O-],pKAH1,2.33,20,,O5,Approximate,B88,,,"pyridine, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5060,,AH -5061,Nc1ccc([N+](=O)[O-])cn1,pKAH1,2.78,20,,O5,Approximate,B88,,,"pyridine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5061,,AH -5062,Nc1ccncc1[N+](=O)[O-],pKAH1,5.04,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 4-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5062,,AH -5063,NCCCNCCc1ccccn1,pKAH1,10.21,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5063,,AH -5063,NCCCNCCc1ccccn1,pKAH2,8.24,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5063,,AH -5063,NCCCNCCc1ccccn1,pKAH3,3.70,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5063,,AH -5064,NCCCNCc1ccccn1,pKAH1,10.09,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5064,,AH -5064,NCCCNCc1ccccn1,pKAH2,7.50,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5064,,AH -5064,NCCCNCc1ccccn1,pKAH3,2.10,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5064,,AH -5065,O=C(c1ccccc1)c1cccnc1,pKAH1,3.18,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5065,,AH -5066,O=C(c1ccccc1)c1ccncc1,pKAH1,3.35,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5066,,AH -5067,c1ccc(Cc2ccncc2)cc1,pKAH1,5.59,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5067,,AH -5068,CCOC(=O)c1cnc(C)c(C(=O)OCC)c1,pKAH1,-2.56,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 3,5-bis(ethoxycarbonyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5068,,AH -5068,CCOC(=O)c1cnc(C)c(C(=O)OCC)c1,pKAH2,9.07,20,"In borate buffers, I=0.01",O5,Approximate,G22,,,"pyridine, 3,5-bis(ethoxycarbonyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5068,,AH -5070,c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1,pKAH1,6.17,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5070,,AH -5070,c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1,pKAH2,4.35,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5070,,AH -5070,c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1,pKAH3,2.55,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5070,,AH -5071,c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1,pKAH1,7.55,25,"I=0.1(KCl), I=0.001M. fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2,6-bis(2-pyridylmethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5071,,AH -5071,c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1,pKAH2,6.86,25,"I=0.1(KCl), I=0.001M. fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2,6-bis(2-pyridylmethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5071,,AH -5072,Brc1cccnc1,pKAH1,2.85,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5072,,AH -5073,Brc1ccncc1,pKAH1,3.75,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5073,,AH -5074,O=c1[nH]cccc1Br,pKAH1,-2.15,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5074,,AH -5074,O=c1[nH]cccc1Br,pKAH2,10.42,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 3-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5074,,AH -5075,O=c1ccc(Br)c[nH]1,pKAH1,-0.06,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 5-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5075,,AH -5075,O=c1ccc(Br)c[nH]1,pKAH2,10.03,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 5-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5075,,AH -5076,COc1cncc(Br)c1,pKAH1,2.60,25,C=0.005 – 0.025,"O1,R4",Approximate,F5,,,"pyridine, 3-bromo-5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5076,,AH -5077,COc1ccc(Br)cn1,pKAH1,1.14,20,,O6,Approximate,S45,,,"pyridine, 5-bromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5077,,AH -5078,CC(C)(C)c1ccccn1,pKAH1,5.90,24,Solution contained 2% methanol,O5,Uncertain,M3,,,"pyridine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5078,,AH -5079,O=C(O)c1ccccn1,pKAH1,5.23,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5079,,AH -5080,O=C(O)c1cccnc1,pKAH1,4.76,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5080,,AH -5081,O=C(O)c1ccncc1,pKAH1,4.90,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5081,,AH -5082,Cc1cccc(C(=O)O)n1,pKAH1,5.95,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5082,,AH -5083,Clc1cccnc1,pKAH1,2.81,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5083,,AH -5084,Clc1ccncc1,pKAH1,3.83,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5084,,AH -5085,Cn1cc(Cl)ccc1=N,pKAH1,12.30,20,,O7,Approximate,B88,,,"pyridine, 5-chloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5085,,AH -5086,Cn1ccc(=O)cc1Cl,pKAH1,2.27,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 2-chloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5086,,AH -5087,Cn1c(Cl)cccc1=O,pKAH1,-0.33,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 6-chloro-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5087,,AH -5088,O=c1[nH]cccc1Cl,pKAH1,-2.03,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5088,,AH -5088,O=c1[nH]cccc1Cl,pKAH2,10.40,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 3-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5088,,AH -5089,O=c1ccc(Cl)c[nH]1,pKAH1,-0.07,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 5-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5089,,AH -5089,O=c1ccc(Cl)c[nH]1,pKAH2,9.87,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 5-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5089,,AH -5090,O=c1cccc(Cl)[nH]1,pKAH1,-0.18,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 6-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5090,,AH -5090,O=c1cccc(Cl)[nH]1,pKAH2,2.7,20,In aq. H2SO4 solutions,E3bg,Uncertain,K14,,,"pyridine, 6-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5090,,AH -5091,Oc1ccnc(Cl)c1,pKAH1,2.07,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 2-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5091,,AH -5091,Oc1ccnc(Cl)c1,pKAH2,6.84,20,In aq. H2SO4 solutions,O5,Approximate,K14,,,"pyridine, 2-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5091,,AH -5092,Oc1ccc(Cl)cn1,pKAH1,0.01,20,,O6,Approximate,B88,,,"pyridine, 5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5092,,AH -5092,Oc1ccc(Cl)cn1,pKAH2,10.03,20,,O5,Approximate,B88,,,"pyridine, 5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5092,,AH -5093,COc1ccnc(Cl)c1,pKAH1,1.93,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 2-chloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5093,,AH -5094,COc1cccc(Cl)n1,pKAH1,-0.13,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2-chloro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5094,,AH -5095,COc1ccc(Cl)cn1,pKAH1,1.18,20,,O6,Approximate,S45,,,"pyridine, 5-chloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5095,,AH -5096,CNc1ccc(Cl)cn1,pKAH1,5.11,20,,O5,Approximate,B88,,,"pyridine, 5-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5096,,AH -5097,O=[N+]([O-])c1cccnc1Cl,pKAH1,-2.6,20,,O6,Uncertain,W19,,,"pyridine, 2-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5097,,AH -5098,N#Cc1cccnc1,pKAH1,1.35,25,,"O1, R4",Approximate,F5,,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5098,,AH -5099,N#Cc1ccncc1,pKAH1,1.86,25,I=0.02 to 0.10,"O1, R4",Approximate,F5,,,"pyridine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5099,,AH -5100,Cn1cc(C#N)ccc1=N,pKAH1,10.2,20,,O5,Uncertain,B88,,,"pyridine, 5-cyano-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5100,,AH -5101,Nc1cccnc1N,pKAH1,6.878,25,I=0.02 – 2.0(NaClO4),E3bg,Approximate,N19,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5101,,AH -5101,Nc1cccnc1N,pKAH1,6.92,25,I=0.04,O5,Approximate,N19,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5101,,AH -5101,Nc1cccnc1N,pKAH2,-0.5,25,"C=10-4M, I=0.3 – 1.15, extrapolation to I=0",O6,Uncertain,N19,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5101,,AH -5101,Nc1cccnc1N,pKAH1,7.00,25,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5101,,AH -5101,Nc1cccnc1N,pKAH2,-0.01,20,C=4x10-5M,O6,Uncertain,B15,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5101,,AH -5102,Nc1ccncc1N,pKAH1,9.14,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 3,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5102,,AH -5102,Nc1ccncc1N,pKAH2,0.49,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 3,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5102,,AH -5103,Nc1ccc(Cl)nc1N,pKAH1,3.02,20,C=10-4M,O5,Approximate,B15,,,"pyridine, 2,3-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5103,,AH -5103,Nc1ccc(Cl)nc1N,pKAH2,-0.91,20,"C=10-4M, in aq. H2SO4 solutions",O6,Uncertain,B15,,,"pyridine, 2,3-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5103,,AH -5104,Nc1cnc(Cl)cc1N,pKAH1,4.79,20,C=2.5x10-5M,O5,Approximate,B15,,,"pyridine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5104,,AH -5104,Nc1cnc(Cl)cc1N,pKAH2,0.08,20,C=2.5x10-5M,O6,Approximate,B15,,,"pyridine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5104,,AH -5105,Nc1ccnc(O)c1N,pKAH1,-0.87,20,C=4x10-5M. Ho scale,O6,Uncertain,B26,,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5105,,AH -5105,Nc1ccnc(O)c1N,pKAH2,4.16,20,C=4x10-5M I=0.01,O5,Approximate,B26,,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5105,,AH -5105,Nc1ccnc(O)c1N,pKAH3,13.43,20,C=4x10-5M. in aq. KOH solutions,O7,Approximate,B26,,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5105,,AH -5106,COc1nccc(N)c1N,pKAH1,5.68,20,"C=2x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3,4-diamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5106,,AH -5106,COc1nccc(N)c1N,pKAH2,1.06,20,"C=2x10-5M, in aq. Hcl solution, Ho scale",O6,Approximate,B26,,,"pyridine, 3,4-diamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5106,,AH -5107,Brc1cncc(Br)c1,pKAH1,0.82,25,,"O1, R4",Approximate,F5,,,"pyridine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5107,,AH -5108,O=c1[nH]cc(Br)cc1Br,pKAH1,-2.45,20,In aq.H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dibromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5108,,AH -5108,O=c1[nH]cc(Br)cc1Br,pKAH2,8.43,20,In aq.H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 3,5-dibromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5108,,AH -5109,COc1ncc(Br)cc1Br,pKAH1,-1.50,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dibromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5109,,AH -5110,CC(C)(C)c1cccc(C(C)(C)C)n1,pKAH1,5.02,24,Solution contained 2% methanol,O5,Uncertain,M3,,,"pyridine, 2,6-di-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5110,,AH -5111,CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1,pKAH1,4.12,25,,O5,Approximate,E24,,,"pyridine, 2,6-di-t-butyl-3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5111,,AH -5112,O=C(O)c1cccnc1C(=O)O,pKAH1,2.43,,,,,L9,,,"pyridine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5112,,AH -5112,O=C(O)c1cccnc1C(=O)O,pKAH2,5.06,,,,,L9,,,"pyridine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5112,,AH -5113,O=C(O)c1ccnc(C(=O)O)c1,pKAH2,2.17,25,,E3bg,Approximate,O5,,,"pyridine, 2,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5113,,AH -5113,O=C(O)c1ccnc(C(=O)O)c1,pKAH3,5.17,25,,E3bg,Approximate,O5,,,"pyridine, 2,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5113,,AH -5114,O=C(O)c1ccc(C(=O)O)nc1,pKAH2,2.49,25,,E3bg,Approximate,O5,,,"pyridine, 2,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5114,,AH -5114,O=C(O)c1ccc(C(=O)O)nc1,pKAH3,5.12,25,,E3bg,Approximate,O5,,,"pyridine, 2,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5114,,AH -5115,O=C(O)c1cccc(C(=O)O)n1,pKAH1,2.16,30,“Mixed” constants,E3bg,Approximate,T17,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5115,,AH -5115,O=C(O)c1cccc(C(=O)O)n1,pKAH2,4.76,30,“Mixed” constants,E3bg,Approximate,T17,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5115,,AH -5115,O=C(O)c1cccc(C(=O)O)n1,pKAH1,2.10,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5115,,AH -5115,O=C(O)c1cccc(C(=O)O)n1,pKAH2,4.68,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5115,,AH -5116,O=C(O)c1ccncc1C(=O)O,pKAH1,2.63,,,,,L9,,,"pyridine, 3,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5116,,AH -5116,O=C(O)c1ccncc1C(=O)O,pKAH2,5.07,,,,,L9,,,"pyridine, 3,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5116,,AH -5117,O=C(O)c1cncc(C(=O)O)c1,pKAH1,1.1,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5117,,AH -5117,O=C(O)c1cncc(C(=O)O)c1,pKAH2,2.72,25 (assumed),,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5117,,AH -5117,O=C(O)c1cncc(C(=O)O)c1,pKAH3,4.62,25 (assumed),,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5117,,AH -5118,O=C(O)c1cc(Cl)cc(C(=O)O)n1,pKAH1,1.7,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5118,,AH -5118,O=C(O)c1cc(Cl)cc(C(=O)O)n1,pKAH2,3.75,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5118,,AH -5119,Cc1nc(C)c(C(=O)O)cc1C(=O)O,pKAH1,1.72,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5119,,AH -5119,Cc1nc(C)c(C(=O)O)cc1C(=O)O,pKAH2,2.81,25 (assumed),,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5119,,AH -5119,Cc1nc(C)c(C(=O)O)cc1C(=O)O,pKAH3,6.16,25 (assumed),,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5119,,AH -5120,CN(C)c1cc(C(=O)O)nc(C(=O)O)c1,pKAH1,1.5,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5120,,AH -5120,CN(C)c1cc(C(=O)O)nc(C(=O)O)c1,pKAH2,9.77,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5120,,AH -5121,O=C(O)c1cc(O)cc(C(=O)O)n1,pKAH1,1.9,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5121,,AH -5121,O=C(O)c1cc(O)cc(C(=O)O)n1,pKAH2,3.18,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5121,,AH -5121,O=C(O)c1cc(O)cc(C(=O)O)n1,pKAH3,10.85,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5121,,AH -5122,CNc1cc(C(=O)O)nc(C(=O)O)c1,pKAH1,1.3,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5122,,AH -5122,CNc1cc(C(=O)O)nc(C(=O)O)c1,pKAH2,9.68,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5122,,AH -5123,O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1,pKAH1,1.4,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5123,,AH -5123,O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1,pKAH2,8.65,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5123,,AH -5124,Cc1nc(C)c(C(=O)O)c(C)c1C(=O)O,pKAH2,1.77,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicarboxy-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5124,,AH -5124,Cc1nc(C)c(C(=O)O)c(C)c1C(=O)O,pKAH3,6.57,25 (assumed),,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5124,,AH -5125,Clc1cccnc1Cl,pKAH1,-0.85,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5125,,AH -5126,Clc1cccc(Cl)n1,pKAH1,-2.86,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5126,,AH -5127,Clc1cncc(Cl)c1,pKAH1,0.67,25,,"O1, R4",Approximate,F5,,,"pyridine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5127,,AH -5127,Clc1cncc(Cl)c1,pKAH1,0.75,not_stated,,O6,Uncertain,J8,,,"pyridine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5127,,AH -5128,Cn1cc(Cl)cc(Cl)c1=N,pKAH1,10.14,20,,O5,Approximate,B88,,,"pyridine, 3,5-dichloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5128,,AH -5129,Cn1cc(Cl)c(=O)c(Cl)c1,pKAH1,-1.22,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,5-dichloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5129,,AH -5130,O=c1[nH]cc(Cl)cc1Cl,pKAH1,-2.4,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dichloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5130,,AH -5130,O=c1[nH]cc(Cl)cc1Cl,pKAH2,8.48,20,In aq. H2SO4 solutions,E3bg,Uncertain,S45,,,"pyridine, 3,5-dichloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5130,,AH -5131,O=c1c(Cl)c[nH]cc1Cl,pKAH1,-1.07,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,5-dichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5131,,AH -5131,O=c1c(Cl)c[nH]cc1Cl,pKAH2,7.68,20,In aq. H2SO4 solutions,O5,Approximate,K14,,,"pyridine, 3,5-dichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5131,,AH -5132,Oc1cc(Cl)nc(Cl)c1,pKAH1,-1.15,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,6-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5132,,AH -5132,Oc1cc(Cl)nc(Cl)c1,pKAH2,5.90,20,In aq. H2SO4 solutions,O5,Approximate,K14,,,"pyridine, 2,6-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5132,,AH -5133,COc1cc(Cl)nc(Cl)c1,pKAH1,-1.36,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,6-dichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5133,,AH -5134,COc1ncc(Cl)cc1Cl,pKAH1,-1.4,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dichloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5134,,AH -5135,COc1c(Cl)cncc1Cl,pKAH1,1.14,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 3,5-dichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5135,,AH -5136,CNc1ncc(Cl)cc1Cl,pKAH1,3.01,20,,O5,Approximate,B88,,,"pyridine, 3,5-dichloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5136,,AH -5137,N#Cc1cncc(C#N)c1,pKAH1,1.31,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5137,,AH -5139,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1C,pKAH1,3.08,25,Extrapolation from results in methanol-water mixtures,E3bg,Uncertain,O5,,,"pyridine, 3,5-diethoxycarbonyl-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5139,,AH -5140,O=Cc1cccc(C=O)n1,pKAH1,1.94,,No details,O,Uncertain,T20,,,"pyridine, 2,6-diformyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5140,,AH -5141,COC(=O)c1ccc(=O)n(C)c1C(=O)OC,pKAH1,-2.27,20,"C=10-4M, Ho scale, in aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 1,2-dihydro-5,6-di(methoxycarbonyl)-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5141,,AH -5142,O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-],pKAH1,-5.27,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 1,4-dihydro-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5142,,AH -5142,O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-],pKAH2,4.56,20,"I=0.001, acetate buffers",O5,Approximate,G22,,,"pyridine, 1,4-dihydro-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5142,,AH -5143,Cn1c(O)cccc1=O,pKAH1,0.61,not_stated,"C=10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5143,,AH -5143,Cn1c(O)cccc1=O,pKAH2,4.62,not_stated,C=10-4M,O5,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5143,,AH -5144,Cc1ccn(C)c(=N)c1,pKAH1,13.9,20,Erroneously described as pyrimidines in original publication,O7,Uncertain,B96,,,"pyridine, 1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5144,,AH -5145,Cc1cccc(=N)n1C,pKAH1,13.7,20,Erroneously described as pyrimidines in original publication,O6,Uncertain,B96,,,"pyridine, 1,2-dihydro-2-imino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5145,,AH -5146,Cn1ccccc1=N,pKAH1,13.25,20,,O7,Approximate,B88,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5146,,AH -5147,Cn1cccc([N+](=O)[O-])c1=N,pKAH1,9.0,20,,O5,Uncertain,B88,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5147,,AH -5148,Cn1cc([N+](=O)[O-])ccc1=N,pKAH1,9.3,20,,O5,Uncertain,B88,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5148,,AH -5149,O=c1ccc(I)c[nH]1,pKAH1,0,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-5-iodo-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5149,,AH -5149,O=c1ccc(I)c[nH]1,pKAH2,9.93,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 1,2-dihydro-5-iodo-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5149,,AH -5150,COc1cccc(=O)n1C,pKAH1,0.91,not_stated,"C=9x10-5M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5150,,AH -5151,COc1cccc(=O)[nH]1,pKAH1,1.14,not_stated,"C=1.4x10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5151,,AH -5151,COc1cccc(=O)[nH]1,pKAH2,9.47,not_stated,"C=1.4x10-4M, in aq. H2SO4 solutions",E3bg,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5151,,AH -5152,CSCc1ccc(=O)n(C)c1CSC,pKAH1,0.24,20,"C=10-4M, Ho scale, in aq. H2SO4 solutions",O6,Approximate,S45b,,,"pyridine, 1,6-dihydro-1-methyl-2,3-di(methylthiomethyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5152,,AH -5153,Cn1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1,pKAH1,-5.25,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 1,4-dihydro-1-methyl-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5153,,AH -5154,Cn1ccc(=O)c([N+](=O)[O-])c1,pKAH1,-0.80,not_stated,"C=1.5x10-5M, in aq.H2SO4 solutions",O6,Uncertain,J12,,,"pyridine, 1,4-dihydro-1-methyl-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5154,,AH -5155,Cc1ccc[nH]c1=O,pKAH1,0.20,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5155,,AH -5155,Cc1ccc[nH]c1=O,pKAH2,12.59,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5155,,AH -5156,Cc1cc[nH]c(=O)c1,pKAH1,1.14,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-4-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5156,,AH -5156,Cc1cc[nH]c(=O)c1,pKAH2,12.23,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-4-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5156,,AH -5157,Cc1ccc(=O)[nH]c1,pKAH1,1.12,20,In aq. H2SO4 solutions,O6,Approximate,B42,,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5157,,AH -5157,Cc1ccc(=O)[nH]c1,pKAH1,1.13,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5157,,AH -5157,Cc1ccc(=O)[nH]c1,pKAH1,12.01,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5157,,AH -5158,Cc1cccc(=O)[nH]1,pKAH1,1.12,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5158,,AH -5158,Cc1cccc(=O)[nH]1,pKAH2,12.45,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5158,,AH -5161,O=c1[nH]cccc1[N+](=O)[O-],pKAH1,-4,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 1,2-dihydro-3-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5161,,AH -5161,O=c1[nH]cccc1[N+](=O)[O-],pKAH2,8.52,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 1,2-dihydro-3-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5161,,AH -5162,O=c1ccc([N+](=O)[O-])c[nH]1,pKAH1,-2.45,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 1,2-dihydro-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5162,,AH -5162,O=c1ccc([N+](=O)[O-])c[nH]1,pKAH2,7.97,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 1,2-dihydro-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5162,,AH -5163,O=c1cc[nH]cc1[N+](=O)[O-],pKAH1,-0.82,not_stated,C=2x10-5M in aq. H2SO4 solutions,O6,Uncertain,J12,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5163,,AH -5163,O=c1cc[nH]cc1[N+](=O)[O-],pKAH2,7.49,not_stated,C=0.012M,E3bg,Uncertain,J12,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5163,,AH -5163,O=c1cc[nH]cc1[N+](=O)[O-],pKAH1,-0.70,20,"C=5x10-5M, in aq. H2SO4 solutions",O6,Uncertain,B15,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5163,,AH -5163,O=c1cc[nH]cc1[N+](=O)[O-],pKAH2,7.65,20,C=5x10-5M,E3bg,Approximate,B15,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5163,,AH -5164,O=c1cccc[nH]1,pKAH1,0.77,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5164,,AH -5164,O=c1cccc[nH]1,pKAH2,11.7,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5164,,AH -5165,Oc1cccnc1O,pKAH1,0.22,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5165,,AH -5165,Oc1cccnc1O,pKAH2,9.00,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5165,,AH -5166,Oc1cccc(O)n1,pKAH1,1.00,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5166,,AH -5166,Oc1cccc(O)n1,pKAH2,4.52,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5166,,AH -5166,Oc1cccc(O)n1,pKAH3,~15,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5166,,AH -5166,Oc1cccc(O)n1,pKAH1,1.19,not stated,"C=1.3x10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5166,,AH -5166,Oc1cccc(O)n1,pKAH2,4.19,not stated,C=0.01M,E3bg,Uncertain,K12,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5166,,AH -5167,COc1ccc(CO)c(CO)n1,pKAH1,2.98,20,"C=10-4M, I=0.01",O6,Approximate,S45b,,,"pyridine, 2,3-di(hydroxymethyl)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5167,,AH -5171,COc1cccc(OC)n1,pKAH1,1.60,not stated,"C=7x10-5M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 2,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5171,,AH -5172,COC(=O)c1cccnc1C(=O)OC,pKAH1,-0.15,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 2,3-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5172,,AH -5173,Cc1cccnc1C,pKAH1,6.7,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5173,,AH -5173,Cc1cccnc1C,pKAH1,6.5,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5173,,AH -5173,Cc1cccnc1C,pKAH1,6.26,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5173,,AH -5173,Cc1cccnc1C,pKAH1,6.12,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5173,,AH -5174,Cc1ccnc(C)c1,pKAH1,6.85,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5174,,AH -5174,Cc1ccnc(C)c1,pKAH1,6.64,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5174,,AH -5174,Cc1ccnc(C)c1,pKAH1,6.45,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5174,,AH -5174,Cc1ccnc(C)c1,pKAH1,6.29,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5174,,AH -5175,Cc1ccc(C)nc1,pKAH1,6.55,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5175,,AH -5175,Cc1ccc(C)nc1,pKAH1,6.33,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5175,,AH -5175,Cc1ccc(C)nc1,pKAH1,6.13,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5175,,AH -5175,Cc1ccc(C)nc1,pKAH1,5.95,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5175,,AH -5176,Cc1cccc(C)n1,pKAH1,6.64,25,,E3bg,Approximate,O5,,,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5176,,AH -5177,Cc1ccncc1C,pKAH1,6.48,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5177,,AH -5177,Cc1ccncc1C,pKAH1,6.57,20,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5177,,AH -5177,Cc1ccncc1C,pKAH1,6.48,30,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5177,,AH -5177,Cc1ccncc1C,pKAH1,6.19,40,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5177,,AH -5177,Cc1ccncc1C,pKAH1,6.01,50,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5177,,AH -5178,Cc1cncc(C)c1,pKAH1,6.14,25,I=0.005 - 0.025,"O1,R4",Approximate,F5,,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5178,,AH -5178,Cc1cncc(C)c1,pKAH1,6.19,20,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5178,,AH -5178,Cc1cncc(C)c1,pKAH1,5.99,30,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5178,,AH -5178,Cc1cncc(C)c1,pKAH1,5.82,40,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5178,,AH -5178,Cc1cncc(C)c1,pKAH1,5.70,50,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5178,,AH -5179,CN(C)c1ccccn1,pKAH1,6.99,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5179,,AH -5179,CN(C)c1ccccn1,pKAH1,6.98,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5179,,AH -5180,CN(C)c1cccnc1,pKAH1,6.45,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyridine, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5180,,AH -5180,CN(C)c1cccnc1,pKAH1,6.46,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyridine, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5180,,AH -5181,CN(C)c1ccncc1,pKAH1,9.61,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5181,,AH -5181,CN(C)c1ccncc1,pKAH1,9.6,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5181,,AH -5183,CCN(CC)Cc1ccccn1,pKAH1,8.74,25,"C=2.5x10 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 2-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5183,,AH -5184,CCN(CC)Cc1cccnc1,pKAH1,8.55,25,"C=2.5x10 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 3-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5184,,AH -5185,CCN(CC)Cc1ccncc1,pKAH1,8.18,25,"C=2.5x10 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 4-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5185,,AH -5186,Cc1ccc([N+](=O)[O-])c(C)n1,pKAH1,-3.86,,No details,O,Uncertain,J9,,,"pyridine, 2,6-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5186,,AH -5187,Cc1cncc(C)c1[N+](=O)[O-],pKAH1,2.63,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5187,,AH -5187,Cc1cncc(C)c1[N+](=O)[O-],pKAH1,2.51,20,,E3bg,Approximate,E21,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5187,,AH -5187,Cc1cncc(C)c1[N+](=O)[O-],pKAH1,2.42,35,,E3bg,Approximate,E21,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5187,,AH -5188,Cc1ccc(S(=O)(=O)O)c(C)n1,pKAH1,4.89,25,,O5,Approximate,E24,,,"pyridine, 2,6-dimethyl-3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5188,,AH -5189,Cc1cc(S(=O)(=O)O)cc(C)n1,pKAH1,5.09,25,,O5,Approximate,E24,,,"pyridine, 2,6-dimethyl-4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5189,,AH -5190,CCCN(CCC)Cc1ccccn1,pKAH1,8.77,25,"C=2.5x10-3 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 2-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5190,,AH -5191,CCCN(CCC)Cc1cccnc1,pKAH1,8.58,25,"C=2.5x10-3 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 3-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5191,,AH -5192,CCCN(CCC)Cc1ccncc1,pKAH1,8.16,25,"C=2.5x10-3 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 4-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5192,,AH -5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,pKAH1,4.68,13.2,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5193,,AH -5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,pKAH2,3.46,13.2,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5193,,AH -5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,pKAH1,4.66,25,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5193,,AH -5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,pKAH2,3.27,25,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5193,,AH -5194,CCOC(=O)CNc1ncccc1[N+](=O)[O-],pKAH1,0.53,20,C=10-4M,O6,Approximate,B15,,,"pyridine, 2-ethoxycarbonylmethylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5194,,AH -5195,CCOc1ccncc1[N+](=O)[O-],pKAH1,2.67,20,C=1.3x10-4M,O5,Approximate,B15,,,"pyridine, 4-ethoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5195,,AH -5196,CCc1ccncc1,pKAH1,6.03,25,I=0.005-0.02501,R4,Approximate,F5,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5196,,AH -5197,CCc1cnccc1[N+](=O)[O-],pKAH1,2.28,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5197,,AH -5197,CCc1cnccc1[N+](=O)[O-],pKAH1,2.19,20,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5197,,AH -5197,CCc1cnccc1[N+](=O)[O-],pKAH1,2.13,35,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5197,,AH -5198,CCC1=CCNCC1,pKAH1,9.51,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 4-ethyl-1,2,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5198,,AH -5199,CCC1=CCC(C)NC1,pKAH1,10.20,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 3-ethyl-1,2,5,6-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5199,,AH -5200,CCC1=C(C)CNCC1,pKAH1,10.35,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 4-ethyl-1,2,5,6-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5200,,AH -5201,O=Cc1ccccn1,pKAH1,3.77,25,"C=0.01M, I=0.01-0.15",E3bg,Approximate,L6,,- Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5201,,AH -5201,O=Cc1ccccn1,pKAH1,3.85,25,"I=0.126(NaCl), ""mixed"" constant",Polarog.,Approximate,L6,,- Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5201,,AH -5201,O=Cc1ccccn1,pKAH1,3.88,,No details,E,Uncertain,T20,,- Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5201,,AH -5201,O=Cc1ccccn1,pKAH1,3.93,,No details,O,Uncertain,T20,,- Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5201,,AH -5202,O=Cc1cccnc1,pKAH1,3.7,25,"C=0.01M, I=0.01-0.15",E3bg,Approximate,L6,,- Other measurements: C1,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5202,,AH -5202,O=Cc1cccnc1,pKAH1,3.73,25,"I=0.126(NaCl), ""mixed"" constant",Polarog.,Approximate,L6,,- Other measurements: C1,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5202,,AH -5202,O=Cc1cccnc1,pKAH1,3.75,,No details,E,Uncertain,T20,,- Other measurements: C1,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5202,,AH -5203,O=Cc1ccncc1,pKAH1,4.55,,No details,E,Uncertain,T20,,- Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5203,,AH -5203,O=Cc1ccncc1,pKAH1,4.58,,No details,O,Uncertain,T20,,- Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5203,,AH -5203,O=Cc1ccncc1,pKAH1,4.5,25,"C=0.01M, I=0.01-0.15",E3bg,Approximate,L6,,- Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5203,,AH -5203,O=Cc1ccncc1,pKAH1,4.6,25,"I=.132(NaCl), ""mixed"" constant",Polarog.,Approximate,L6,,- Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5203,,AH -5203,O=Cc1ccncc1,pKAH1,4.52,25,I=0.02-0.1001,R4,Approximate,F5,,- Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5203,,AH -5204,NNC(=O)c1ccncc1,pKAH1,1.75,,,,,Z8,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5204,,AH -5204,NNC(=O)c1ccncc1,pKAH2,3.57,,,,,Z8,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5204,,AH -5204,NNC(=O)c1ccncc1,pKAH3,10.75,,,,,Z8,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5204,,AH -5205,COC(=O)c1ccc(O)nc1C(=O)OC,pKAH1,-1.53,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 2-hydroxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5205,,AH -5205,COC(=O)c1ccc(O)nc1C(=O)OC,pKAH2,6.91,20,"C=10-4M, I=0.01",O5,Approximate,S45c,,,"pyridine, 2-hydroxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5205,,AH -5206,COC(=O)c1cc(O)cc(C(=O)OC)n1,pKAH1,0.50,20,In aq. H2SO4 solutions,O6,Approximate,G22,,,"pyridine, 4-hydroxy-2,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5206,,AH -5206,COC(=O)c1cc(O)cc(C(=O)OC)n1,pKAH2,6.25,20,I=0.01 phosphate buffer,O5,Approximate,G22,,,"pyridine, 4-hydroxy-2,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5206,,AH -5207,COCc1ccc(O)nc1COC,pKAH1,0.55,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5207,,AH -5207,COCc1ccc(O)nc1COC,pKAH2,11.06,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5207,,AH -5208,CSCc1ccc(O)nc1CSC,pKAH1,0.76,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methylthiomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5208,,AH -5208,CSCc1ccc(O)nc1CSC,pKAH2,11.19,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methylthiomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5208,,AH -5209,CC(O)c1ccccn1,pKAH1,4.8,25,C=0.01M14,E3bg,Uncertain,L39,,,"pyridine, 2-(1-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5209,,AH -5210,OCCc1ccccn1,pKAH1,5.31,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5210,,AH -5211,OCCc1ccncc1,pKAH1,5.6,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5211,,AH -5212,OCCNCc1ccccn1,pKAH1,7.94,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-hydroxyethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5212,,AH -5212,OCCNCc1ccccn1,pKAH2,3.15,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-hydroxyethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5212,,AH -5213,Cc1cccc(C(C)O)n1,pKAH1,5.2,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-(1-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5213,,AH -5213,Cc1cccc(C(C)O)n1,pKAH2,14,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-(1-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5213,,AH -5214,Cc1cccc(CCO)n1,pKAH1,6.10,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5214,,AH -5215,COc1ncccc1O,pKAH1,2.10,20,,O6,Approximate,S45,,,"pyridine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5215,,AH -5215,COc1ncccc1O,pKAH2,8.65,20,,E3bg,Approximate,S45,,,"pyridine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5215,,AH -5216,OCc1ccccn1,pKAH1,4.86,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5216,,AH -5216,OCc1ccccn1,pKAH1,4.4,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5216,,AH -5216,OCc1ccccn1,pKAH2,14,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5216,,AH -5216,OCc1ccccn1,pKAH1,4.8,not_stated,C=0.01M,E,Uncertain,G37,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5216,,AH -5217,OCc1cccnc1,pKAH1,4.9,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5217,,AH -5217,OCc1cccnc1,pKAH1,4.95,not_stated,"C=0.01M, I=0.02-0.1(K2SO4)",E,Uncertain,G37,,,"pyridine, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5217,,AH -5218,OCc1ccncc1,pKAH1,5.33,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5218,,AH -5218,OCc1ccncc1,pKAH1,5.45,not_stated,"C=0.01M, I=0.02-0.1(K2SO4)",E,Uncertain,G37,,,"pyridine, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5218,,AH -5219,Cc1cccc(CO)n1,pKAH1,5.43,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-hydroxymethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5219,,AH -5220,OCCCc1ccccn1,pKAH1,5.61,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5220,,AH -5221,OCCCc1cccnc1,pKAH1,5.47,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 3-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5221,,AH -5222,OCCCc1ccncc1,pKAH1,5.84,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 4-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5222,,AH -5223,COc1ccc(I)cn1,pKAH1,1.51,20,,O6,Approximate,S45,,,"pyridine, 5-iodo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5223,,AH -5224,CC(C)c1ccncc1,pKAH1,6.04,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5224,,AH -5225,CC(C)c1cnccc1[N+](=O)[O-],pKAH1,2.29,5.4,,E3bg,Approximate,E21,,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5225,,AH -5225,CC(C)c1cnccc1[N+](=O)[O-],pKAH1,2.22,20,,E3bg,Approximate,E21,,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5225,,AH -5225,CC(C)c1cnccc1[N+](=O)[O-],pKAH1,2.13,35,,E3bg,Approximate,E21,,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5225,,AH -5226,O=[N+]([O-])c1cccnc1S,pKAH1,-2.49,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B20,,,"pyridine, 2-mercapto-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5226,,AH -5226,O=[N+]([O-])c1cccnc1S,pKAH2,6.90,20,"C=10-4M, I=0.01",O5,Approximate,B20,,,"pyridine, 2-mercapto-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5226,,AH -5227,O=[N+]([O-])c1ccc(S)nc1,pKAH1,-3.00,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B20,,,"pyridine, 2-mercapto-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5227,,AH -5227,O=[N+]([O-])c1ccc(S)nc1,pKAH2,6.59,20,C=4x10-5M spectrophotometric titration,O5,Approximate,B20,,,"pyridine, 2-mercapto-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5227,,AH -5228,COc1ccccn1,pKAH1,3.28,20,,E3bg,Uncertain,S45,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5228,,AH -5229,COc1cccnc1,pKAH1,4.78,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5229,,AH -5230,COc1ccncc1,pKAH1,6.58,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5230,,AH -5231,COC(=O)c1cc(OC)cc(C(=O)OC)n1,pKAH1,0.18,20,In aq. H2SO4 solutions,O6,Approximate,G22,,,"pyridine, 4-methoxy-2,6-bis(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5231,,AH -5232,COC(=O)c1cccnc1,pKAH1,3.09,25,I=0.02-0.10,"O1, R4",Approximate,F5,,,"pyridine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5232,,AH -5233,COC(=O)c1ccncc1,pKAH1,3.49,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5233,,AH -5234,COC(=O)c1ccc(OC)nc1C(=O)OC,pKAH1,-2.27,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 2-methoxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5234,,AH -5235,COCc1ccc(OC)nc1COC,pKAH1,2.55,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-methoxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5235,,AH -5236,COc1ccc(C)c(C)n1,pKAH1,4.86,20,"C=10-4M, I=0.01",O6,Approximate,S45b,,,"pyridine, 2-methoxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5236,,AH -5238,COc1ccc(C)cn1,pKAH1,3.73,20,,E3bg,Approximate,S45,,,"pyridine, 2-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5238,,AH -5239,COc1ccncc1[N+](=O)[O-],pKAH1,2.63,not_stated,C=0.015M,E3bg,Uncertain,J12,,,"pyridine, 4-methoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5239,,AH -5240,Cc1ccccn1,pKAH1,5.995,20,,E3bg,Reliable,P38,,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5240,,AH -5240,Cc1ccccn1,pKAH1,5.957,25,,E3bg,Reliable,P38,,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5240,,AH -5240,Cc1ccccn1,pKAH1,6.06,25,"I=0.1,""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5240,,AH -5240,Cc1ccccn1,pKAH1,6.05,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5240,,AH -5240,Cc1ccccn1,pKAH1,5.87,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5240,,AH -5240,Cc1ccccn1,pKAH1,5.69,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5240,,AH -5240,Cc1ccccn1,pKAH1,5.57,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5240,,AH -5241,Cc1cccnc1,pKAH1,5.751,20,Other measurements: K1,E3bg,Reliable,P38,,- Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5241,,AH -5241,Cc1cccnc1,pKAH1,5.703,25,Other measurements: K1,E3bg,Reliable,P38,,- Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5241,,AH -5241,Cc1cccnc1,pKAH1,5.617,30,Other measurements: K1,E3bg,Reliable,P38,,- Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5241,,AH -5241,Cc1cccnc1,pKAH1,5.67,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,- Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5241,,AH -5241,Cc1cccnc1,pKAH1,5.75,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,- Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5241,,AH -5241,Cc1cccnc1,pKAH1,5.58,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,- Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5241,,AH -5241,Cc1cccnc1,pKAH1,5.42,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,- Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5241,,AH -5241,Cc1cccnc1,pKAH1,5.31,50,,O5,Approximate,P16,Thermodynamic quantities are calculated from the results,- Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5241,,AH -5242,Cc1ccncc1,pKAH1,6.060,20,,E3bg,Reliable,P38,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5242,,AH -5242,Cc1ccncc1,pKAH1,5.992,25,,E3bg,Reliable,P38,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5242,,AH -5242,Cc1ccncc1,pKAH1,5.942,30,,E3bg,Reliable,P38,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5242,,AH -5242,Cc1ccncc1,pKAH1,6.03,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5242,,AH -5242,Cc1ccncc1,pKAH1,6.10,20,"I=0.001 (Kcl), C~10-4M",O5,Approximate,P16,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5242,,AH -5242,Cc1ccncc1,pKAH1,5.92,30,"I=0.001 (Kcl), C~10-4M",O5,Approximate,P16,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5242,,AH -5242,Cc1ccncc1,pKAH1,5.74,40,"I=0.001 (Kcl), C~10-4M",O5,Approximate,P16,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5242,,AH -5243,CNc1ncccc1[N+](=O)[O-],pKAH1,2.41,20,,O5,Approximate,B88,,,"pyridine, 2-methylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5243,,AH -5244,CNc1ccc([N+](=O)[O-])cn1,pKAH1,2.74,20,,O5,Approximate,B88,,,"pyridine, 2-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5244,,AH -5245,CNc1ccncc1[N+](=O)[O-],pKAH1,5.19,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 4-methylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5245,,AH -5249,Cc1cnccc1[N+](=O)[O-],pKAH1,2.29,5.4,Thermodynamic quantities are derived from the result,E3bg,Approximate,E21,,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5249,,AH -5249,Cc1cnccc1[N+](=O)[O-],pKAH1,2.23,20,Thermodynamic quantities are derived from the result,E3bg,Approximate,E21,,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5249,,AH -5249,Cc1cnccc1[N+](=O)[O-],pKAH1,2.14,35,Thermodynamic quantities are derived from the result,E3bg,Approximate,E21,,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5249,,AH -5250,CS(=O)c1ccccn1,pKAH1,-0.16,20,"C=10-4M, Ho scale",O6,Uncertain,B23,,,"pyridine, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5250,,AH -5251,CS(=O)c1ccncc1,pKAH1,2.94,20,"C=10-4M, I=0.01",O5,Approximate,B23,,,"pyridine, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5251,,AH -5252,CS(=O)(=O)c1ccccn1,pKAH1,-1.50,20,"C=3x10-5M, Ho scale",O6,Uncertain,B21,,,"pyridine, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5252,,AH -5253,CS(=O)(=O)c1ccncc1,pKAH1,1.62,20,"C=3x10-5M, aq. HCl solutions, Ho scale",O6,Approximate,B21,,,"pyridine, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5253,,AH -5254,CSc1ccncc1,pKAH1,1.98,20,"In aq. HCl solutions, spectrophotometric titration",O5,Approximate,B20,,,"pyridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5254,,AH -5255,CSCc1ccccn1,pKAH1,4.61,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-methylthiomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5255,,AH -5255,CSCc1ccccn1,pKAH1,4.67,25,"I=0.1, ""mixed"" constant",O5,Approximate,K1,,,"pyridine, 2-methylthiomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5255,,AH -5256,CSc1ccc([N+](=O)[O-])cn1,pKAH1,-0.29,20,"C=3x10-5M. - Ho scale, aq. HCl solutions",O6,Uncertain,B20,,,"pyridine, 2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5256,,AH -5257,O=[N+]([O-])c1cccnc1,pKAH1,1.18,25,,"O1, R4",Approximate,F5,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5257,,AH -5258,O=[N+]([O-])c1ccncc1,pKAH1,1.65,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5258,,AH -5258,O=[N+]([O-])c1ccncc1,pKAH1,1.61,20,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5258,,AH -5258,O=[N+]([O-])c1ccncc1,pKAH1,1.57,35,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5258,,AH -5258,O=[N+]([O-])c1ccncc1,pKAH1,1.39,25,,"O1, R4",Approximate,F5,,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5258,,AH -5261,Brc1nc(Br)c(Br)c(Br)c1Br,pKAH1,-5.23,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4,5,6-pentabromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5261,,AH -5263,Clc1nc(Cl)c(Cl)c(Cl)c1Cl,pKAH1,-6.02,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4,5,6-pentachloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5263,,AH -5264,O=C(Cc1ccccn1)c1ccccc1,pKAH1,5.03,not_stated,C=0.004M,O5,Uncertain,K9,,,"pyridine, 2-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5264,,AH -5264,O=C(Cc1ccccn1)c1ccccc1,pKAH2,13.27,not_stated (assumed),C=0.004M,O6,Uncertain,K9,,,"pyridine, 2-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5264,,AH -5265,O=C(Cc1cccnc1)c1ccccc1,pKAH1,4.87,not_stated,Insufficient details,E3bg,Uncertain,K9,,,"pyridine, 3-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5265,,AH -5265,O=C(Cc1cccnc1)c1ccccc1,pKAH2,13.71,not_stated (assumed),C=0.006M,O6,Uncertain,K9,,,"pyridine, 3-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5265,,AH -5266,O=C(Cc1ccncc1)c1ccccc1,pKAH1,4.93,not_stated,Insufficient details,E3bg,Uncertain,K9,,,"pyridine, 4-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5266,,AH -5266,O=C(Cc1ccncc1)c1ccccc1,pKAH2,12.46,not_stated (assumed),C=0.005M,O6,Uncertain,K9,,,"pyridine, 4-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5266,,AH -5270,c1ccc(-c2ccccn2)cc1,pKAH1,4.77,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5270,,AH -5271,c1ccc(-c2ccncc2)cc1,pKAH1,5.35,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5271,,AH -5272,O=S(=O)(Cc1ccccn1)c1ccccc1,pKAH1,2.54,,Insufficient experimental details,O5,Uncertain,G17,,,"pyridine, 2-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5272,,AH -5273,O=S(=O)(Cc1cccnc1)c1ccccc1,pKAH1,3.67,,Insufficient experimental details,O5,Uncertain,G17,,,"pyridine, 3-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5273,,AH -5274,O=S(=O)(Cc1ccncc1)c1ccccc1,pKAH1,3.75,,Insufficient experimental details,O5,Uncertain,G17,,,"pyridine, 4-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5274,,AH -5276,CCCc1ccncc1,pKAH1,6.05,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5276,,AH -5277,c1ccc(-c2ccccn2)nc1,pKAH1,4.48,25,"I=0.1 (KCl), , concentration constant",E3bg,Approximate,I6,,- Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5277,,AH -5277,c1ccc(-c2ccccn2)nc1,pKAH1,4.51,25,"I=0.1 (KCl), concentration constant, acetate buffers",O5,Approximate,I6,,- Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5277,,AH -5277,c1ccc(-c2ccccn2)nc1,pKAH1,4.62,30.3,"I=1(KCl), C=0.03M, ""mixed"" constant",E3bg,Approximate,D5,,- Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5277,,AH -5277,c1ccc(-c2ccccn2)nc1,pKAH1,4.33,25,"I=0.1-1.0, extrapolated to I=0",E3bg,Approximate,M1,,- Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5277,,AH -5278,c1cc(-c2ccncc2)ccn1,pKAH1,4.82,26,"I=0.05-0.20, extrapolated to I=0",E3bg,Approximate,M25,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5278,,AH -5278,c1cc(-c2ccncc2)ccn1,pKAH2,3.03,26,"I=0.05-0.20, extrapolated to I=0",E3bg,Approximate,M25,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5278,,AH -5288,c1ccc(CNCc2ccccn2)nc1,pKAH1,7.30,25,"I=0.1(KNO3), C=0.002M, concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5288,,AH -5288,c1ccc(CNCc2ccccn2)nc1,pKAH2,2.60,25,"I=0.1(KNO3), C=0.002M, concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5288,,AH -5288,c1ccc(CNCc2ccccn2)nc1,pKAH3,1.12,25 (assumed),"I=0.1(KNO3), C=0.002M, concentration constants",E3bg,Uncertain,R22,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5288,,AH -5288,c1ccc(CNCc2ccccn2)nc1,pKAH1,7.27,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5288,,AH -5288,c1ccc(CNCc2ccccn2)nc1,pKAH2,2.41,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5288,,AH -5288,c1ccc(CNCc2ccccn2)nc1,pKAH3,1.75,25 (assumed),"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5288,,AH -5289,c1cncc(CNCc2cccnc2)c1,pKAH1,7.15,25,"I=0.1(KNO3), C=0.002M, “mixed” constants",E3bg,Approximate,R20,,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5289,,AH -5289,c1cncc(CNCc2cccnc2)c1,pKAH2,3.90,25,"I=0.1(KNO3), C=0.002M, “mixed” constants",E3bg,Approximate,R20,,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5289,,AH -5289,c1cncc(CNCc2cccnc2)c1,pKAH3,2.95,25,"I=0.1(KNO3), C=0.002M, “mixed” constants",E3bg,Approximate,R20,,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5289,,AH -5290,C(=C/c1cccnc1)\c1ccccc1,pKAH1,4.75,~25,"I=0.1(KCl), 15% ethanol, fluorescence spectra",O,Uncertain,B40,,- For values of styrylpyridines and derivatives in 15% aqueous ethanol see C6,"pyridine, trans-3-styryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5290,,AH -5291,O=S(=O)(O)c1ccccn1,pKAH1,1.75,25,,O5,Approximate,E24,,,"pyridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5291,,AH -5292,O=S(=O)(O)c1cccnc1,pKAH1,3.22,25,,O5,Approximate,E24,,,"pyridine, 3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5292,,AH -5293,O=S(=O)(O)c1ccncc1,pKAH1,3.44,25,,O5,Approximate,E24,,,"pyridine, 4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5293,,AH -5294,Brc1cnc(Br)c(Br)c1Br,pKAH1,-2.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4,5-tetrabromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5294,,AH -5295,Brc1cc(Br)c(Br)nc1Br,pKAH1,-4.90,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,5,6-tetrabromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5295,,AH -5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,pKAH2,~1.2,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5296,,AH -5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,pKAH3,2.54,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5296,,AH -5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,pKAH4,4.16,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5296,,AH -5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,pKAH5,5.58,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5296,,AH -5297,Clc1cc(Cl)c(Cl)nc1Cl,pKAH1,-5.50,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,5,6-tetrachloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5297,,AH -5298,Cn1c(Cl)c(Cl)c(Cl)c(Cl)c1=O,pKAH1,-0.76,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,4,5,6-tetrachloro-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5298,,AH -5299,CCOc1nc(Cl)c(Cl)c(Cl)c1Cl,pKAH1,-1.72,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,4,5,6-tetrachloro-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5299,,AH -5300,CCOc1c(Cl)c(Cl)nc(Cl)c1Cl,pKAH1,-4.5,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,3,5,6-tetrachloro-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5300,,AH -5301,Oc1nc(Cl)c(Cl)c(Cl)c1Cl,pKAH1,-1.20,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,4,5,6-tetrachloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5301,,AH -5302,Oc1c(Cl)c(Cl)nc(Cl)c1Cl,pKAH1,-4.1,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,3,5,6-tetrachloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5302,,AH -5302,Oc1c(Cl)c(Cl)nc(Cl)c1Cl,pKAH2,2.0,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,3,5,6-tetrachloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5302,,AH -5303,C[C@@H]1C=CCCN1C,pKAH1,9.43,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5303,,AH -5304,CC1=CCCN(C)C1,pKAH1,9.29,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5304,,AH -5305,CC1=CCN(C)CC1,pKAH1,9.45,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5305,,AH -5306,CC1CC=CCN1C,pKAH1,9.49,25,"C=0.005M, value prob ably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5306,,AH -5307,CC1=CCNC(C)C1,pKAH1,10.23,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5307,,AH -5308,CC1=CCCCN1C,pKAH1,11.12,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,4,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5308,,AH -5309,CC1(C)C=CC(=O)NC1=O,pKAH1,-5.7,not_stated,"C=10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2,3,6-tetrahydro-3,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5309,,AH -5310,CC(C)C1=CCNCC1,pKAH1,10.36,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5310,,AH -5311,CC(C)C1C=CCNC1,pKAH1,10.14,25,C=0.005M. value probably low,E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5311,,AH -5312,CN1CC=CCC1,pKAH1,9.28,25,C=0.005M. value probably low,E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5312,,AH -5313,CC1=CCCNC1,pKAH1,10.17,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5313,,AH -5314,CC1=CCNCC1,pKAH1,10.29,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5314,,AH -5315,CC1=CC(C)N(C)CC1,pKAH1,9.70,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5315,,AH -5316,CC1=CC(C)CCN1C,pKAH1,11.03,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,4,5,6-tetrahydro-1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5316,,AH -5317,CC1=CCN(C)C(C)C1,pKAH1,9.75,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5317,,AH -5318,COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC,pKAH1,1.99,25,,E3bg,Approximate,O5,,,"pyridine, 2,3,5,6-tetra(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5318,,AH -5319,Cc1nc(C)c(C)c([N+](=O)[O-])c1C,pKAH1,4.28,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5319,,AH -5319,Cc1nc(C)c(C)c([N+](=O)[O-])c1C,pKAH1,4.08,20,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5319,,AH -5319,Cc1nc(C)c(C)c([N+](=O)[O-])c1C,pKAH1,3.90,35,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5319,,AH -5320,c1ccc(-c2nccs2)nc1,pKAH1,2.30,25,I=0.1(KNO3),O5,Approximate,K2,,,"pyridine, 2-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5320,,AH -5321,c1ccc(-c2cscn2)nc1,pKAH1,4.10,25,I=0.1(KNO3),O5,Approximate,K2,,,"pyridine, 2-(4-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5321,,AH -5322,c1ccc(-c2cncs2)nc1,pKAH1,2.79,25,I=0.1(KNO3),O5,Approximate,K2,,,"pyridine, 2-(5-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5322,,AH -5323,c1ccc(-c2cccs2)nc1,pKAH1,5.59,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5323,,AH -5323,c1ccc(-c2cccs2)nc1,pKAH1,5.58,25,"I=0.1, ""mixed"" constant",O5,Approximate,K1,,,"pyridine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5323,,AH -5324,Brc1ccnc(Br)c1Br,pKAH1,-1.07,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4-tribromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5324,,AH -5325,Brc1ccc(Br)c(Br)n1,pKAH1,-3.81,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,6-tribromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5325,,AH -5326,Brc1cc(Br)nc(Br)c1,pKAH1,-3.36,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,4,6-tribromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5326,,AH -5327,Brc1cncc(Br)c1Br,pKAH1,0.45,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 3,4,5-tribromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5327,,AH -5328,O=C(O)c1cncc(C(=O)O)c1C(=O)O,pKAH2,2.01,25,,E3bg,Uncertain,O5,,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5328,,AH -5328,O=C(O)c1cncc(C(=O)O)c1C(=O)O,pKAH3,3.69,25,,E3bg,Uncertain,O5,,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5328,,AH -5328,O=C(O)c1cncc(C(=O)O)c1C(=O)O,pKAH4,5.48,25,,E3bg,Uncertain,O5,,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5328,,AH -5329,Cn1cc(Cl)c(=O)c(Cl)c1Cl,pKAH1,-2.06,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 2,3,5-trichloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5329,,AH -5330,O=c1c(Cl)c[nH]c(Cl)c1Cl,pKAH1,-2.11,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 2,3,5-trichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5330,,AH -5330,O=c1c(Cl)c[nH]c(Cl)c1Cl,pKAH2,3.97,20,"In formate buffers, I=0.01",O5,Approximate,G22,,,"pyridine, 2,3,5-trichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5330,,AH -5331,COc1c(Cl)cnc(Cl)c1Cl,pKAH1,-2.06,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 2,3,5-trichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5331,,AH -5332,Cc1cc(C)nc(C)c1,pKAH1,7.25,25,,E3bg,Approximate,O5,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5332,,AH -5336,CC(=O)c1cccc[n+]1[O-],pKAH1,-0.45,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5336,,AH -5337,CC(=O)c1cc[n+]([O-])cc1,pKAH1,-0.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5337,,AH -5338,[O-][n+]1cccc(Br)c1,pKAH1,-0.16,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5338,,AH -5339,[O-][n+]1ccccc1Cl,pKAH1,-0.81,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5339,,AH -5340,[O-][n+]1cccc(Cl)c1,pKAH1,-0.13,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5340,,AH -5341,[O-][n+]1ccc(Cl)cc1,pKAH1,0.33,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5341,,AH -5342,N#Cc1cccc[n+]1[O-],pKAH1,-2.08,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5342,,AH -5342,N#Cc1cccc[n+]1[O-],pKAH1,-1.75,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5342,,AH -5343,[O-][n+]1cc(Br)cc(Br)c1,pKAH1,-0.85,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp5343,,AH -5344,[O-][n+]1c(Cl)cccc1Cl,pKAH1,-2.31,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5344,,AH -5344,[O-][n+]1c(Cl)cccc1Cl,pKAH1,-3.10,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5344,,AH -5345,[O-][n+]1cc(Cl)cc(Cl)c1,pKAH1,-0.94,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5345,,AH -5345,[O-][n+]1cc(Cl)cc(Cl)c1,pKAH1,-1.01,,Ho scale,O6,Uncertain,J10,,,"pyridine 1-oxide, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5345,,AH -5346,[O-][n+]1c(Cl)cccc1Cl,pKAH1,-2.76,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5346,,AH -5346,[O-][n+]1c(Cl)cccc1Cl,pKAH1,-3.90,,"H scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5346,,AH -5347,O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl,pKAH1,-2.23,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5347,,AH -5347,O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl,pKAH1,-2.82,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 3,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5347,,AH -5348,COc1cc(OC)c[n+]([O-])c1,pKAH1,0.90,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyridine 1-oxide, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5348,,AH -5349,COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1,pKAH1,-1.95,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dimethoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5349,,AH -5349,COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1,pKAH1,-2.16,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 3,5-dimethoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5349,,AH -5350,Cc1cccc(C)[n+]1[O-],pKAH1,1.02,25,In aq. H2SO4 solutions,O6,Uncertain,K22,,,"pyridine 1-oxide, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5350,,AH -5351,Cc1cc(C)c[n+]([O-])c1,pKAH1,1.16,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyridine 1-oxide, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5351,,AH -5352,Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-],pKAH1,-1.02,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,J9,,,"pyridine 1-oxide, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5352,,AH -5352,Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-],pKAH1,-1.10,,Ho scale,O6,Uncertain,J10,,,"pyridine 1-oxide, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5352,,AH -5353,Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-],pKAH1,-0.59,,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5353,,AH -5354,O=[N+]([O-])c1cccc[n+]1[O-],pKAH1,-2.71,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J8,,,"pyridine 1-oxide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5354,,AH -5354,O=[N+]([O-])c1cccc[n+]1[O-],pKAH1,-2.13,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5354,,AH -5355,O=[N+]([O-])c1ccc[n+]([O-])c1,pKAH1,-1.07,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5355,,AH -5356,O=[N+]([O-])c1cc[n+]([O-])cc1,pKAH1,-1.75,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5356,,AH -5357,Cc1cc(C)[n+]([O-])c(C)c1,pKAH1,1.98,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyridine 1-oxide, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5357,,AH -5358,c1cc[nH]c1,pKAH1,-4.4,,Literature value converted to HR’ scale,,,C12,,,Pyrrole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5358,,AH -5360,Cc1c[nH]c(C)c1,pKAH1,2.12,not_stated,Dil. HCl solutions,O6,Uncertain,B108,,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5360,,AH -5361,Cc1ccc(C)[nH]1,pKAH(alpha),-0.8,,"pK for alpha-protonation, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5361,,AH -5361,Cc1ccc(C)[nH]1,pKAH(beta),-1.2,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5361,,AH -5364,Cc1ccc(C)n1-c1ccccc1,pKAH(alpha),-2.3,,"pK for alpha-protonation, HR’ scale, in aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5364,,AH -5364,Cc1ccc(C)n1-c1ccccc1,pKAH(beta),-3.0,,"pK for beta-protonation, HR’ scale, in aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5364,,AH -5367,Cn1cccc1,pKAH1,-3.4,,Literature value converted to HR’ scale,,,C12,,,"pyrrole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5367,,AH -5368,c1ccc(-n2cccc2)cc1,pKAH1(alpha),-5.8,,"pK for protonation on alpha-carbon, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5368,,AH -5369,Cc1ccc(C)n1C,pKAH1(alpha),-0.2,,"pK for protonation on alpha-carbon, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 1,2,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5369,,AH -5369,Cc1ccc(C)n1C,pKAH1(beta),-0.5,,"pK for protonation on beta-carbon, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 1,2,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5369,,AH -5370,C1CCNC1,pKAH1,12.165,0,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,11.984,5,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,11.807,10,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,11.636,15,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,11.469,20,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,11.305,25,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,11.147,30,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,10.994,35,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,10.845,40,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,10.698,45,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5370,C1CCNC1,pKAH1,10.556,50,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results,- Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5370,,AH -5371,CC(C)(C)N1CCCC1,pKAH1,11.13,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"pyrrolidine, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5371,,AH -5372,CC(C)CN1CCCC1,pKAH1,10.38,25,,E3bg,Uncertain,S48,,,"pyrrolidine, 1-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5372,,AH -5373,CN1CCCC1=O,pKAH1,-0.17,not_stated,"Taking metanil yellow as standard, solutions contained 4% N-methylpyrrolidone",O2,Uncertain,B67,,,"pyrrolidine, N-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5373,,AH -5373,CN1CCCC1=O,pKAH1,-0.92,,In aq. H2SO4 solutions,O6,,V20,,,"pyrrolidine, N-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5373,,AH -5374,CC(C)=CN1CCCC1,pKAH1,8.7,25,Initial pH at half-neutralisation,"E, g",Uncertain,S48,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5374,,AH -5374,CC(C)=CN1CCCC1,pKAH1,8.77,0,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5374,,AH -5374,CC(C)=CN1CCCC1,pKAH1,8.84,15,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5374,,AH -5374,CC(C)=CN1CCCC1,pKAH1,8.84,25,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5374,,AH -5375,CC1C(C)C(C)(C)NC1(C)C,pKAH1,11.4,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"pyrrolidine, 2,2,3,4,5,5-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5375,,AH -5376,CC1=C(C)C(C)(C)N(C)C1(C)C,pKAH1,10.8,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"3-Pyrroline, 1,2,2,3,4,5,5-heptamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5376,,AH -5377,CC1=C(C)C(C)(C)NC1(C)C,pKAH1,10.5,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"3-Pyrroline, 2,2,3,4,5,5-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5377,,AH -5378,CC1=CC(C)=NCCN1,pKAH2,-3,,No details,,Uncertain,B30,,,"1,4-Diazacyclohepta-4,6-diene, 5,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5378,,AH -5380,c1c[nH]cn1,pKAH1,7.5795,0,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,7.4547,5,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,7.3337,10,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,7.2164,15,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,7.1028,20,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,6.9929,25,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,6.8867,30,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,6.7839,35,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,6.6847,40,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,6.5890,45,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5380,c1c[nH]cn1,pKAH1,6.4968,50,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results,"- Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5380,,AH -5381,CC(=O)OCCc1c[nH]cn1,pKAH1,6.97,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-acetoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5381,,AH -5382,CC(=O)OCc1c[nH]cn1,pKAH1,6.20,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-acetoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5382,,AH -5383,CC(=O)NCCc1c[nH]cn1,pKAH1,6.99,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5383,,AH -5384,CC(=O)NCCc1nc(I)[nH]c1I,pKAH1,2.99,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5384,,AH -5385,CC(=O)NCCc1nc[nH]c1I,pKAH1,4.73,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5385,,AH -5385,CC(=O)NCCc1nc[nH]c1I,pKAH2,11.53,25,"C=0.005M, in KOH solutions",O7,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5385,,AH -5387,Nc1ncc[nH]1,pKAH1,8.46,25,"I=0.1(KCl), C=0.008M",E3bg,Approximate,S54,,,"imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5387,,AH -5387,Nc1ncc[nH]1,pKAH2,2.23,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5387,,AH -5389,Cc1nc(N)[nH]c1C,pKAH1,9.21,25,"I=0.1 (KCl), C=0.008M",E3bg,Approximate,S54,,,"imidazole, 2-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5389,,AH -5390,NCCc1ncc[nH]1,pKAH1,9.274,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,,- For Calorimetric measurements see ref.E10,"imidazole, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5390,,AH -5390,NCCc1ncc[nH]1,pKAH2,6.036,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,,- For Calorimetric measurements see ref.E10,"imidazole, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5390,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH1,2.51,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH2,8.52,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH1,2.44,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH2,8.45,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH1,2.38,20,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH2,8.29,20,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH1,2.31,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH2,8.20,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH1,2.25,30,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH2,8.08,30,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH1,2.12,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH2,7.93,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH3,10.58,12,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH3,10.47,15,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH3,10.28,20,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH3,10.11,25,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH3,9.97,30,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5392,NCCc1nc(I)[nH]c1I,pKAH3,9.72,38,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5392,,AH -5393,NCCc1nc[nH]c1I,pKAH1,4.21,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH2,9.62,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH1,4.17,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH2,9.52,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH3,12.32,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH1,4.06,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH2,9.20,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH3,11.88,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH1,3.89,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH2,8.86,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH3,11.38,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH3,12.11,20,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH3,11.88,25,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH3,11.72,30,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH3,11.60,35,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5393,NCCc1nc[nH]c1I,pKAH3,11.38,38,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5393,,AH -5396,Cn1ccnc1N,pKAH1,8.65,25,"I=0.1 (KCl), , C=0.008M",E3bg,Approximate,S54,,,"imidazole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5396,,AH -5396,Cn1ccnc1N,pKAH2,1.5,25,"C=0.01-0.001M, - I=0.1(KCl), concentration constant",E3bg,Uncertain,S13,,,"imidazole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5396,,AH -5397,NCc1c[nH]cn1,pKAH1,4.92,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5397,,AH -5397,NCc1c[nH]cn1,pKAH2,9.61,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5397,,AH -5397,NCc1c[nH]cn1,pKAH3,11.31,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5397,,AH -5401,c1ccc(Cn2ccnc2)cc1,pKAH1,6.66,20,C=10-3M,E3bg,Approximate,G10,,,"imidazole, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5401,,AH -5402,c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1,pKAH1,5.43,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 4-benzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5402,,AH -5402,c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1,pKAH2,11.97,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 4-benzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5402,,AH -5403,c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1,pKAH1,2.70,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 2,4-bisbenzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5403,,AH -5403,c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1,pKAH2,10.93,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 2,4-bisbenzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5403,,AH -5404,Brc1ncc[nH]1,pKAH1,3.85,20,"C=1.5 x 10-4M, I=0.01",O5,Approximate,B18,,,"imidazole, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5404,,AH -5404,Brc1ncc[nH]1,pKAH2,11.03,20,"C=1.5 x 10-4M, I=0.01",O5,Approximate,B18,,,"imidazole, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5404,,AH -5406,Cn1ccnc1Br,pKAH1,3.88,20,C=0.016M,E3bg,Approximate,B18,,,"imidazole, 2-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5406,,AH -5407,Cn1cncc1Br,pKAH1,5.26,20,C=0.001M. I=0.01,O5,Approximate,B18,,,"imidazole, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5407,,AH -5408,Cn1cc([N+](=O)[O-])nc1Br,pKAH1,-3.07,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"imidazole, 2-bromo-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5408,,AH -5409,Cn1c([N+](=O)[O-])cnc1Br,pKAH1,-0.75,20,Ho scale,O6,Uncertain,B18,,,"imidazole, 2-bromo-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5409,,AH -5410,Cn1cnc([N+](=O)[O-])c1Br,pKAH1,-1.77,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"imidazole, 5-bromo-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5410,,AH -5412,CC(C)(C)n1ccnc1,pKAH1,7.30,,No details,,Uncertain,E16,,,"imidazole, 1-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5412,,AH -5413,O=C(O)c1c[nH]cn1,pKAH1,1.97,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"imidazole, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5413,,AH -5413,O=C(O)c1c[nH]cn1,pKAH2,6.11,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"imidazole, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5413,,AH -5414,O=C(O)CCc1ncc[nH]1,pKAH1,3.95,25,"C=0.001M, I=0.2(KNO3)",E3bg,,C8,,,"imidazole, 2-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5414,,AH -5414,O=C(O)CCc1ncc[nH]1,pKAH2,7.56,25,"C=0.001M, I=0.2(KNO3)",E3bg,,C8,,,"imidazole, 2-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5414,,AH -5415,Cn1ccnc1C(=O)O,pKAH1,1.53,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 2-carboxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5415,,AH -5415,Cn1ccnc1C(=O)O,pKAH2,7.25,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 2-carboxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5415,,AH -5416,Cc1nc[nH]c1C(=O)O,pKAH1,2.53,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5416,,AH -5416,Cc1nc[nH]c1C(=O)O,pKAH2,7.01,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5416,,AH -5417,Cn1cnc([N+](=O)[O-])c1CC(=O)O,pKAH1,-0.88,20,,O6,Uncertain,H45,,,"imidazole, 5-carboxymethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5417,,AH -5417,Cn1cnc([N+](=O)[O-])c1CC(=O)O,pKAH2,3.03,20,,O5,Approximate,H45,,,"imidazole, 5-carboxymethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5417,,AH -5418,Cn1cnc(Cl)c1,pKAH1,3.10,not_stated,,E3bg,Uncertain,G1,,,"imidazole, 4-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5418,,AH -5419,Cn1cncc1Cl,pKAH1,4.75,not_stated,,E3bg,Uncertain,G1,,,"imidazole, 5-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5419,,AH -5420,Cn1cnc(Cl)c1[N+](=O)[O-],pKAH1,-1.42,not_stated,in aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 4-chloro-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5420,,AH -5421,Cn1cnc([N+](=O)[O-])c1Cl,pKAH1,-3.49,not_stated,in aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 5-chloro-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5421,,AH -5423,O=C(O)c1nc[nH]c1C(=O)O,pKAH1,-1.55,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"imidazole, 4,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5423,,AH -5423,O=C(O)c1nc[nH]c1C(=O)O,pKAH2,3.43,20,"C=10-4M, I=0.01",O5,Approximate,B18,,,"imidazole, 4,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5423,,AH -5423,O=C(O)c1nc[nH]c1C(=O)O,pKAH3,8.27,20,"C=10-4M, I=0.01",O5,Approximate,B18,,,"imidazole, 4,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5423,,AH -5423,O=C(O)c1nc[nH]c1C(=O)O,pKAH4,~13.6,20,"C=10-4M, I=0.01",O7,Uncertain,B18,,,"imidazole, 4,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5423,,AH -5423,O=C(O)c1nc[nH]c1C(=O)O,pKAH2,2.93,,"C=10-4M, I=0.01",,,S5,,,"imidazole, 4,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5423,,AH -5423,O=C(O)c1nc[nH]c1C(=O)O,pKAH3,8.04,,"C=10-4M, I=0.01",,,S5,,,"imidazole, 4,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5423,,AH -5424,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,pKAH1,4.25,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5424,,AH -5424,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,pKAH2,8.28,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5424,,AH -5425,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,pKAH1,3.00,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5425,,AH -5425,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,pKAH2,7.00,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5425,,AH -5427,Cc1nc[nH]c1C,pKAH1,8.28,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5427,,AH -5432,CCOC(=O)Cc1c([N+](=O)[O-])ncn1C,pKAH1,-0.82,20,,O6,Uncertain,H45,,,"imidazole, 5-ethoxycarbonylmethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5432,,AH -5435,Cn1cnc([N+](=O)[O-])c1CC(=O)NN,pKAH1,-1.01,20,,O6,Uncertain,H45,,,"imidazole, 5-hydrazinocarbonylmethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5435,,AH -5436,OCCc1c[nH]cn1,pKAH1,7.26,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-hydroxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5436,,AH -5437,Cc1ncc([N+](=O)[O-])n1CCO,pKAH1,2.55,not_stated,,O6,Uncertain,G1,,,"imidazole, 1-(2-hydroxyethyl)-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5437,,AH -5439,OCc1c[nH]cn1,pKAH1,6.54,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5439,,AH -5445,Cn1ccnc1S,pKAH1,-2.0,21+1,,O,Uncertain,S49,,,"imidazole, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5445,,AH -5445,Cn1ccnc1S,pKAH2,11.9,21+1,,O,Uncertain,S49,,,"imidazole, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5445,,AH -5447,COC(=O)c1c(NC(=O)N(C)C)ncn1C,pKAH1,2.02,20,,O5,Approximate,H45,,,"imidazole, 5-methoxycarbonyl-1-methyl-4-(N-methyl-N-methylaminocarbonyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5447,,AH -5449,Cn1ccnc1,pKAH1,7.25,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5449,,AH -5450,Cc1ncc[nH]1,pKAH1,7.86,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5450,,AH -5452,Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-],pKAH1,-7.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5452,,AH -5456,Cn1ccnc1[N+](=O)[O-],pKAH1,-0.48,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5456,,AH -5457,Cn1cncc1[N+](=O)[O-],pKAH1,2.12,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5457,,AH -5458,Cn1cnc([N+](=O)[O-])c1C[N+](=O)[O-],pKAH1,-1.74,20,,O6,Uncertain,H45,,,"imidazole, 1-methyl-4-nitro-5-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5458,,AH -5458,Cn1cnc([N+](=O)[O-])c1C[N+](=O)[O-],pKAH2,6.42,20,,O5,Approximate,H45,,,"imidazole, 1-methyl-4-nitro-5-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5458,,AH -5460,Cn1cnc([N+](=O)[O-])c1N1CCCCC1,pKAH1,0.7,20,"C=5x10-5-M, Ho scale",O6,Approximate,B18,,,"imidazole, 1-methyl-4-nitro-5-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5460,,AH -5461,Cn1c([N+](=O)[O-])cnc1N1CCCCC1,pKAH1,2.72,20,"C=2x10-5M, I=0.01",O5,Approximate,B18,,,"imidazole, 1-methyl-5-nitro-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5461,,AH -5464,C=Cn1ccnc1C,pKAH1,7.75,,,,,M4,,,"imidazole, 2-methyl-1-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5464,,AH -5465,O=[N+]([O-])c1ncc[nH]1,pKAH1,-0.81,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5465,,AH -5465,O=[N+]([O-])c1ncc[nH]1,pKAH2,7.15,not_stated (assumed),In 50% CH3OH,O6,Uncertain,G1,,,"imidazole, 2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5465,,AH -5470,c1ccc(-n2ccnc2)cc1,pKAH1,5.83,20,,E3bg,Approximate,E14,,,"imidazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5470,,AH -5470,c1ccc(-n2ccnc2)cc1,pKAH1,5.1,,,,,P46,,,"imidazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5470,,AH -5471,O=C(Nc1ccccc1)c1c[nH]cn1,pKAH1,3.75,20,"C=10-4M, I=0.01 (for pk1)","O5, O7",Approximate,B18,,,"imidazole, 4-phenylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5471,,AH -5471,O=C(Nc1ccccc1)c1c[nH]cn1,pKAH2,11.97,20,"C=10-4M, I=0.01 (for pk1)","O5, O7",Approximate,B18,,,"imidazole, 4-phenylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5471,,AH -5472,c1ccc(-c2ncc[nH]2)nc1,pKAH1,5.47,25,"I=0.1, C=0.004M, concentration constant",E3bg,Approximate,E7,,,"imidazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5472,,AH -5472,c1ccc(-c2ncc[nH]2)nc1,pKAH2,-0.7,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E7,,,"imidazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5472,,AH -5473,c1ccc(-c2c[nH]cn2)nc1,pKAH1,5.492,25,"I=0.1, C=0.01M, concentration constant",E3bg,Approximate,E8,,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5473,,AH -5473,c1ccc(-c2c[nH]cn2)nc1,pKAH2,1.33,25,"I=0.1, concentration constant",O5,Approximate,E8,,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5473,,AH -5475,CC(=O)N1CCNC1=N,pKAH1,9.06,25,C=0.01M,E3bg,Approximate,M7,,,"imidazolidine, 1-acetyl-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5475,,AH -5476,CC(=O)N=C1NCCN1,pKAH1,7.48,25,C=0.01M,E3bg,Approximate,M7,,,"imidazolidine, 2-acetylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5476,,AH -5477,CN1CC(=O)NC1=N,pKAH1,4.954,15,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5477,CN1CC(=O)NC1=N,pKAH1,4.829,25,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5477,CN1CC(=O)NC1=N,pKAH1,4.707,35,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5477,CN1CC(=O)NC1=N,pKAH1,4.588,45,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5477,CN1CC(=O)NC1=N,pKAH1,4.472,55,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5477,CN1CC(=O)NC1=N,pKAH1,5.009,10,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5477,CN1CC(=O)NC1=N,pKAH1,4.881,20,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5477,CN1CC(=O)NC1=N,pKAH1,4.76,30,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5477,CN1CC(=O)NC1=N,pKAH1,4.661,40,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5477,CN1CC(=O)NC1=N,pKAH1,4.532,50,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5477,,AH -5478,CN=C1NCC(=O)N1C,pKAH1,7.96,25,C=0.01M,E3bg,Approximate,M7,,,"imidazolidine, 3-methyl-2-methylimino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5478,,AH -5481,c1ccc2c(CC3NCCN3)cccc2c1,pKAH1,10.35,25,,E3bg,Approximate,V11,,,"imidazolidine, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5481,,AH -5481,c1ccc2c(CC3NCCN3)cccc2c1,pKB,3.86,not_stated,,E3dg,Uncertain,C10,,,"imidazolidine, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5481,,B -5484,c1ccc(CC2NCCN2)cc1,pKAH1,10.58,25,,E3bg,Approximate,V11,,,"imidazolidine, 2-phenylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5484,,AH -5486,c1ccc(CC2=NCCN2)cc1,pKAH1,10.37,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5486,,AH -5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH1,10.81,0,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5487,,AH -5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH2,2.30,0,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5487,,AH -5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH1,10.10,25,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5487,,AH -5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH2,2.37,25,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5487,,AH -5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH1,9.43,45,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5487,,AH -5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,pKAH2,3.15,45,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5487,,AH -5488,CCC1=NCCN1,pKAH1,11.05,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5488,,AH -5489,COc1ccc(C2=NCCN2)cc1,pKAH1,10.2,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-(p-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5489,,AH -5490,CC1=NCCN1,pKAH1,11.09,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5490,,AH -5491,CN1CCN=C1c1ccccc1,pKAH1,10.7,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5491,,AH -5492,c1ccc(C2=NCCN2)cc1,pKAH1,9.9,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5492,,AH -5493,c1ccc(C2=NCCN2)nc1,pKAH1,9.34,15.3,"C=1.2x10-4, I=0.044, ""mixed"" constant",O5,Approximate,H19,,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5493,,AH -5493,c1ccc(C2=NCCN2)nc1,pKAH1,8.93,25.3,"I=0.022-0.11, extrapolated to I=0",O5,Approximate,H19,,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5493,,AH -5493,c1ccc(C2=NCCN2)nc1,pKAH1,8.68,35.2,"I=0.044, ""mixed"" constant",O5,Approximate,H19,,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5493,,AH -5494,c1cnoc1,pKAH1,-2.03,20,"C=0.026M, in aq. H2SO4 solutions -(This is a more reliable value than that given in entry 1434)",O6,Uncertain,B86,,"- For determinations of isoxazole and some of its derivatives using the indicator method in glacial acetic acid, see ref.B63",Isoxazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5494,,AH -5495,CC(=O)OC1CC(c2ccccc2)=NO1,pKAH1,-3.67,,,O,,S42,,,"isoxazole, 5-acetoxy-4,5-dihydro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5495,,AH -5496,Cc1noc(C)c1Cc1ccccc1,pKAH1,-1.6,,,O,,S42,,,"isoxazole, 4-benzyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5496,,AH -5497,Cc1noc(C)c1Br,pKAH1,-2.32,,,O,,S42,,,"isoxazole, 4-bromo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5497,,AH -5498,Brc1c(-c2ccccc2)noc1-c1ccccc1,pKAH1,-5.14,,,O,,S42,,,"isoxazole, 4-bromo-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5498,,AH -5499,Brc1cc(-c2ccccc2)on1,pKAH1,-6.68,,,O,,S42,,,"isoxazole, 3-bromo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5499,,AH -5500,Brc1cnoc1-c1ccccc1,pKAH1,-5.58,,,O,,S42,,,"isoxazole, 4-bromo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5500,,AH -5501,Cc1noc(C)c1Cl,pKAH1,-2.48,,,O,,S42,,,"isoxazole, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5501,,AH -5502,Clc1c(-c2ccccc2)noc1-c1ccccc1,pKAH1,-5.2,,,O,,S42,,,"isoxazole, 4-chloro-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5502,,AH -5503,Cc1noc(-c2ccccc2)c1Cl,pKAH1,-4.35,,,O,,S42,,,"isoxazole, 4-chloro-3-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5503,,AH -5504,Clc1noc(-c2ccccc2)c1Cl,pKAH1,-7.66,,,O,,S42,,,"isoxazole, 3,4-dichloro-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5504,,AH -5505,c1ccc(C2=NOC(c3ccccc3)C2)cc1,pKAH1,-3.28,,,O,,S42,,,"isoxazole, 4,5-dihydro-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5505,,AH -5506,Cc1c(C)n(C)oc1=O,pKAH1,-1.58,not_stated,C=10-3,O6,Uncertain,B63,,,"isoxazole, 2,5-dihydro-2,3,4-trimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5506,,AH -5507,Cc1cc(C)on1,pKAH1,-1.26,,,O,,S42,,,"isoxazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5507,,AH -5508,Cc1noc(C)c1[N+](=O)[O-],pKAH1,-3.72,,,O,,S42,,,"isoxazole, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5508,,AH -5509,c1ccc(-c2cc(-c3ccccc3)on2)cc1,pKAH1,-3.24,,,O,,S42,,,"isoxazole, 3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5509,,AH -5510,Cc1noc(C)c1I,pKAH1,-2.06,,,O,,S42,,,"isoxazole, 4-iodo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5510,,AH -5511,COC(=O)Cc1c(C)noc1C,pKAH1,-1.82,,,O,,S42,,,"isoxazole, 4-methoxycarbonylmethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5511,,AH -5512,Cc1c(-c2ccccc2)noc1-c1ccccc1,pKAH1,-3.18,,,O,,S42,,,"isoxazole, 4-methyl-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5512,,AH -5513,Cc1cc(-c2ccccc2)on1,pKAH1,-2.45,,,O,,S42,,,"isoxazole, 3-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5513,,AH -5514,c1ccc(-c2ccon2)cc1,pKAH1,-3.18,,,O,,S42,,,"isoxazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5514,,AH -5515,c1ccc(-c2ccno2)cc1,pKAH1,-3.22,,,O,,S42,,,"isoxazole, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5515,,AH -5516,Cc1noc(C)c1C,pKAH1,-0.76,,,O,,S42,,,"isoxazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5516,,AH -5517,C1COCCN1,pKAH1,9.108,0,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,8.978,5,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,8.85,10,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,8.727,15,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,8.608,20,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,8.492,25,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,8.38,30,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,8.268,35,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,8.161,40,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,8.056,45,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5517,C1COCCN1,pKAH1,7.955,50,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5517,,AH -5518,NCCN1CCOCC1,pKAH1,9.56,10,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5518,,AH -5518,NCCN1CCOCC1,pKAH2,4.29,10,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5518,,AH -5518,NCCN1CCOCC1,pKAH1,9.39,20,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5518,,AH -5518,NCCN1CCOCC1,pKAH2,4.62,20,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5518,,AH -5518,NCCN1CCOCC1,pKAH1,9.15,30,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5518,,AH -5518,NCCN1CCOCC1,pKAH2,4.06,30,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5518,,AH -5518,NCCN1CCOCC1,pKAH1,8.94,40,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5518,,AH -5518,NCCN1CCOCC1,pKAH2,4.13,40,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5518,,AH -5519,O=C(O)CN1CCOCC1,pKAH1,1.91,25,C=0.02M,E3bg,Approximate,R9,,,"morpholine, N-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5519,,AH -5519,O=C(O)CN1CCOCC1,pKAH2,7.53,25,C=0.02M,E3bg,Approximate,R9,,,"morpholine, N-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5519,,AH -5520,CCOC(=O)CN1CCOCC1,pKAH1,5.03,25,C=0.02M,E3bg,Approximate,R9,,,"morpholine, N-ethoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5520,,AH -5521,CC(C)CN1CCOCC1,pKAH1,7.82,25,,E3bg,Uncertain,S48,,,"morpholine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5521,,AH -5522,CC(C)=CN1CCOCC1,pKAH1,5.45,25,"Rapid titration, decomposes in acid",E3bg,Uncertain,S48,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5522,,AH -5522,CC(C)=CN1CCOCC1,pKAH1,5.4,25,"Acetate buffer, pH 4.5",O,Uncertain,S48,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5522,,AH -5522,CC(C)=CN1CCOCC1,pKAH1,5.47,25,"From absorbance changes in phosphate buffers, I=0.1",KIN,Uncertain,S47,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5522,,AH -5522,CC(C)=CN1CCOCC1,pKAH1,5.24,39.6,"From absorbance changes in phosphate buffers, I=0.1",KIN,Uncertain,S47,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5522,,AH -5522,CC(C)=CN1CCOCC1,pKAH1,5.09,50.65,"From absorbance changes in phosphate buffers, I=0.1",KIN,Uncertain,S47,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5522,,AH -5523,CCCCCN1CCOCC1,pKAH1,7.69,20,C=0.001M,E3bg,Approximate,B84,,,"morpholine, N-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5523,,AH -5525,c1ccc(NC2=NCCCO2)cc1,pKAH1,9.33,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Oxazine, 5,6-dihydro-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5525,,AH -5526,CN1CCCOC1=Nc1ccccc1,pKAH1,9.08,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Oxazine, 2,3,5,6-tetrahydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5526,,AH -5527,c1cocn1,pKAH1,0.8,33,From plot of chemical shift versus Ho,NMR,Uncertain,B86,,,Oxazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5527,,AH -5530,CC(=O)c1nc(C)oc1C,pKAH1,0.2,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-acetyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5530,,AH -5532,CC(=O)c1ocnc1C,pKAH1,-0.97,20,Ho scale,O6,Uncertain,B86,,,"oxazole, 5-acetyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5532,,AH -5533,O=C(O)c1ncc(-c2ccc(Cl)cc2)o1,pKAH1,-1.81,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 2-carboxy-5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5533,,AH -5533,O=C(O)c1ncc(-c2ccc(Cl)cc2)o1,pKAH2,1.68,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 2-carboxy-5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5533,,AH -5534,Cc1nc(C(=O)O)c(C)o1,pKAH1,0.27,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-carboxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5534,,AH -5534,Cc1nc(C(=O)O)c(C)o1,pKAH2,4.17,20,I=0.01,O5,Approximate,B86,,,"oxazole, 4-carboxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5534,,AH -5535,Cc1nc(C)c(C(=O)O)o1,pKAH1,0.38,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 5-carboxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5535,,AH -5535,Cc1nc(C)c(C(=O)O)o1,pKAH2,3.08,20,I=0.01,O5,Approximate,B86,,,"oxazole, 5-carboxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5535,,AH -5536,O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,pKAH1,-1.32,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 4-carboxy-2,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5536,,AH -5536,O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,pKAH2,3.4,20,I=0.01,O5,Approximate,B86,,,"oxazole, 4-carboxy-2,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5536,,AH -5537,O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1,pKAH1,-1.44,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 5-carboxy-2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5537,,AH -5537,O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1,pKAH2,~2.4,20,I=0.01,O5,Uncertain,B86,,,"oxazole, 5-carboxy-2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5537,,AH -5538,Cc1nc(C(=O)O)co1,pKAH1,-0.66,20,Ho scale,O6,Uncertain,B86,,,"oxazole, 4-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5538,,AH -5538,Cc1nc(C(=O)O)co1,pKAH2,3.59,20,I=0.01,O5,Approximate,B86,,,"oxazole, 4-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5538,,AH -5539,Cc1ncoc1C(=O)O,pKAH1,-0.72,20,H.° scale,O6,Uncertain,B86,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5539,,AH -5539,Cc1ncoc1C(=O)O,pKAH2,2.88,20,I=0.01,O5,Approximate,B86,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5539,,AH -5539,Cc1ncoc1C(=O)O,pKAH1,1.09,25,C=0.01M,E3bg,Very uncertain,H1,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5539,,AH -5539,Cc1ncoc1C(=O)O,pKAH2,2.88,25 (assumed),C=0.01M,E3bg,Uncertain,H1,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5539,,AH -5540,O=C(O)c1ncc(-c2ccccc2)o1,pKAH1,-1.87,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 2-carboxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5540,,AH -5540,O=C(O)c1ncc(-c2ccccc2)o1,pKAH2,1.78,20,"Ho scale, aq. HCl solutions",O5,Approximate,B86,,,"oxazole, 2-carboxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5540,,AH -5541,Clc1ccc(-c2cnco2)cc1,pKAH1,0.16,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5541,,AH -5543,Cc1coc(C)n1,pKAH1,2.86,20,I=0.01,O5,Approximate,B86,,,"oxazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5543,,AH -5544,Cc1ncoc1C,pKAH1,2.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5544,,AH -5545,Cc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)o1,pKAH1,1.69,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 2,4-dimethyl-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5545,,AH -5546,Cc1nc(C)c(-c2ccccc2)o1,pKAH1,2.4,20,I=0.01,O5,Approximate,B86,,,"oxazole, 2,4-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5546,,AH -5547,CCOC(=O)c1nc(C)oc1C,pKAH1,0.15,20,"C=6x10-5M, in aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-ethoxycarbonyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5547,,AH -5548,CCOC(=O)c1oc(C)nc1C,pKAH1,0.28,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-ethoxycarbonyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5548,,AH -5549,CCOC(=O)c1coc(C)n1,pKAH1,-0.89,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 4-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5549,,AH -5550,CCOC(=O)c1ocnc1C,pKAH1,-0.89,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5550,,AH -5550,CCOC(=O)c1ocnc1C,pKAH1,0.83,25,C=0.01M,E3bg,Very uncertain,H1,,,"oxazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5550,,AH -5551,COC(=O)c1ocnc1C,pKAH1,-1.00,20,"Ho scales, aq. Hcl solutions",O6,Uncertain,B86,,,"oxazole, 5-methoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5551,,AH -5552,COc1ccc(-c2cnco2)cc1,pKAH1,0.7,20,"C=6x10-5M, in aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5552,,AH -5553,Cc1cocn1,pKAH1,1.24,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5553,,AH -5553,Cc1cocn1,pKAH1,1.07,25,C=0.01M,E3bg,Uncertain,H1,,,"oxazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5553,,AH -5554,Cc1ncoc1-c1ccc([N+](=O)[O-])cc1,pKAH1,0.39,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-methyl-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5554,,AH -5555,Cc1ncoc1-c1ccccc1,pKAH1,1.09,20,"Ho scale, aq. HCl solutions",O5,Approximate,B86,,,"oxazole, 4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5555,,AH -5557,O=[N+]([O-])c1ccc(-c2cnco2)cc1,pKAH1,-0.19,20,"C=4x10-5M, in aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5557,,AH -5558,c1ccc(-c2cocn2)cc1,pKAH1,-1.21,20,Ho scale,O6,Uncertain,B86,,,"oxazole, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5558,,AH -5559,c1ccc(-c2cnco2)cc1,pKAH1,0.26,20,C=2.7x10-5M in aq. HCl solutions,O6,Approximate,B86,,,"oxazole, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5559,,AH -5560,Cc1nc(C)c(C)o1,pKAH1,3.51,20,I=0.01,O5,Approximate,B86,,,"oxazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5560,,AH -5561,CN1C(=N)OC(c2ccccc2)C1=O,pKAH1,3.8,21,I=0.25,O,Uncertain,N4,,,"oxazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5561,,AH -5562,CN1CCOC1=Nc1ccccc1,pKAH1,7.22,21,I=0.11,O,Uncertain,N4,,,"oxazolidine, 3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5562,,AH -5572,C1CNCCN1,pKAH1,10.407,0,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.816,0,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,10.259,5,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.712,5,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,10.126,10,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.614,10,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,9.996,15,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.518,15,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,9.864,20,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.424,20,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,9.731,25,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.333,25,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,9.609,30,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.246,30,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,9.485,35,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.153,35,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,9.367,40,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.066,40,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,9.252,45,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,4.981,45,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,9.142,50,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,4.896,50,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH1,9.72,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,P5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKAH2,5.60,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,P5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,AH -5572,C1CNCCN1,pKB1,4.19,,"I=0.1(KCl), ""mixed"" constants",,,D18,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,B -5572,C1CNCCN1,pKB2,8.43,,"I=0.1(KCl), ""mixed"" constants",,,D18,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5572,,B -5573,O=C(O)CN1CCN(CC(=O)O)CC1,pKAH1,1.78,20,"I=0.1(KCl), C=0.01M, “mixed” constants",E3bh,Approximate,I5,,,"piperazine, N,N'-biscarboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5573,,AH -5573,O=C(O)CN1CCN(CC(=O)O)CC1,pKAH2,4.40,20,"I=0.1(KCl), C=0.01M, “mixed” constants",E3bh,Approximate,I5,,,"piperazine, N,N'-biscarboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5573,,AH -5573,O=C(O)CN1CCN(CC(=O)O)CC1,pKAH3,8.68,20,"I=0.1(KCl), C=0.01M, “mixed” constants",E3bh,Approximate,I5,,,"piperazine, N,N'-biscarboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5573,,AH -5574,c1cnccn1,pKAH2,-6.25,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B70,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5574,,AH -5574,c1cnccn1,pKAH2,-6.6,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5574,,AH -5575,NCc1nccnc1N,pKAH1,8.4,20,C=0.001M,E3bg,Approximate,A21,,,"pyrazine, 2-amino-3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5575,,AH -5575,NCc1nccnc1N,pKAH2,2.05,20,C=8x10-5M,O5,Approximate,A21,,,"pyrazine, 2-amino-3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5575,,AH -5576,CNc1nc(N)cnc1C(N)=O,pKAH1,2.48,20,I=0.01,O5,Approximate,B89,,,"pyrazine, 5-amino-2-carbamoyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5576,,AH -5577,Nc1ncc(Cl)nc1C=O,pKAH1,-0.68,20,"Ho scale, aq. HCl solutions",O6,Uncertain,A16,,,"pyrazine, 2-amino-5-chloro-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5577,,AH -5578,Nc1nc(Cl)cnc1C=O,pKAH1,-1.64,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A16,,,"pyrazine, 2-amino-6-chloro-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5578,,AH -5579,N#Cc1nccnc1N,pKAH1,-0.43,20,"C=1.5x10-4M, Ho scale",O6,Uncertain,A21,,,"pyrazine, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5579,,AH -5581,CCOC(=O)NCc1nccnc1N,pKAH1,2.8,20,C=5x10-4M I=0.01,O5,Approximate,A21,,,"pyrazine, 2-amino-3-ethoxycarbonylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5581,,AH -5582,Nc1nc(O)cnc1C=O,pKAH1,-1.34,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B90,,,"pyrazine, 3-amino-2-formyl-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5582,,AH -5583,CNc1nc(O)cnc1C(N)=O,pKAH1,-0.92,20,Ho scale,O6,Uncertain,B90,,,"pyrazine, 2-carbamoyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5583,,AH -5583,CNc1nc(O)cnc1C(N)=O,pKAH2,7.48,20,I=0.01,O5,Uncertain,B90,,,"pyrazine, 2-carbamoyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5583,,AH -5584,Nc1cnc(C=O)c(N)n1,pKAH1,1.57,20,"Ho scale, aq. HCl solutions",O6,Approximate,B89,,,"pyrazine, 3,5-diamino-2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5584,,AH -5585,CNc1nc(O)cnc1C=O,pKAH1,-1.05,20,H. scale,O6,Uncertain,B90,,,"pyrazine, 2-formyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5585,,AH -5586,CS(=O)c1cnccn1,pKAH1,-1.48,20,"C=5x10-5M, in aq. H2SO4 solutions. Ho scale",O6,Uncertain,B23,,,"pyrazine, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5586,,AH -5587,CS(=O)(=O)c1cnccn1,pKAH1,-2.47,20,"C=8x10-5M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B21,,,"pyrazine, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5587,,AH -5588,[O-][n+]1ccncc1,pKAH1,0.05,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,Pyrazine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5588,,AH -5589,Nc1c[n+]([O-])ccn1,pKAH1,1.50,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5589,,AH -5589,Nc1c[n+]([O-])ccn1,pKAH2,-1.92,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5589,,AH -5590,[O-][n+]1ccnc(Cl)c1,pKAH1,-1.05,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5590,,AH -5591,N#Cc1c[n+]([O-])ccn1,pKAH1,-1.12,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5591,,AH -5592,CN(C)c1c[n+]([O-])ccn1,pKAH1,1.34,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5592,,AH -5592,CN(C)c1c[n+]([O-])ccn1,pKAH2,-1.77,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5592,,AH -5593,COc1c[n+]([O-])ccn1,pKAH1,-0.45,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5593,,AH -5594,Cc1c[n+]([O-])ccn1,pKAH1,0.46,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5594,,AH -5595,[O-][n+]1ccnc(N2CCCCC2)c1,pKAH1,1.34,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5595,,AH -5595,[O-][n+]1ccnc(N2CCCCC2)c1,pKAH2,-1.80,Room,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5595,,AH -5596,c1cn[nH]c1,pKAH1,2.52,20,,E3bg,Approximate,G20,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5596,,AH -5596,c1cn[nH]c1,pKAH1,2.52,,No details,E,Uncertain,J1,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5596,,AH -5596,c1cn[nH]c1,pKAH1,2.61,not stated,No details,"E, g",Uncertain,H22,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp5596,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH1,4.337,15,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH1,4.258,20,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH1,4.184,25,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH1,4.108,30,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH1,4.039,35,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH1,3.966,40,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH1,3.896,45,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH1,3.832,50,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH1,4.21,25,"C=0.01M, I=0.02(HCl, KCl)",O5,Uncertain,P21,Thermodynamic quantities are derived from the results,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH2,-1.45,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P21,Thermodynamic quantities are derived from the results,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,pKAH2,-1.26,25,HA scale,O6,Uncertain,P21,Thermodynamic quantities are derived from the results,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5597,,AH -5598,CCn1nc(C)c(N)c1C,pKAH1,4.63,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1-ethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5598,,AH -5598,CCn1nc(C)c(N)c1C,pKAH2,2.2,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1-ethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5598,,AH -5599,Cn1ncc([N+](=O)[O-])c1N,pKAH1,-0.62,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"pyrazole, 5-amino-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5599,,AH -5600,CCCCCn1nc(C)cc1N,pKAH1,4.83,20,C=0.0025M,E3bg,Uncertain,T1,,,"pyrazole, 5-amino-3-methyl-1-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5600,,AH -5601,Cc1cc(N)n(-c2ccccc2)n1,pKAH1,3.95,20,C=0.0025M,E,,G26,,,"pyrazole, 5-amino-3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5601,,AH -5602,Nc1n[nH]cc1[N+](=O)[O-],pKAH1,-0.47,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"pyrazole, 3-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5602,,AH -5603,Nc1ccn(-c2ccccc2)n1,pKAH1,2.96,20,C=0.0025M,E3bg,Approximate,T1,,,"pyrazole, 3-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5603,,AH -5604,Nc1cnn(-c2ccccc2)c1,pKAH1,4.8,20,C=0.0025M,E3bg,Uncertain,T1,,,"pyrazole, 4-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5604,,AH -5605,Nc1ccnn1-c1ccccc1,pKAH1,3.14,20,Extrapolation from results in aqueous ethanol,E3bg,Uncertain,T1,,,"pyrazole, 5-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5605,,AH -5606,Cc1nn(C)c(C)c1N,pKAH1,4.63,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5606,,AH -5606,Cc1nn(C)c(C)c1N,pKAH2,2.1,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5606,,AH -5607,Brc1cn[nH]c1,pKAH1,0.64,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5607,,AH -5608,Cc1c(Br)c(=O)n(-c2ccccc2)n1C,pKAH1,-0.42,25,"Ho scale, aq. HCl solutions",O6,Uncertain,P21,,,"pyrazole, 4-bromo-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5608,,AH -5611,Cc1nn(C)cc1Br,pKAH1,0.87,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5611,,AH -5612,Cc1c(Br)cnn1C,pKAH1,0.91,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5612,,AH -5613,Cc1n[nH]c(C)c1Br,pKAH1,2.3,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5613,,AH -5614,Cc1cc(Br)n(C)n1,pKAH1,1.2,20,,O6,Approximate,E16,,,"pyrazole, 5-bromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5614,,AH -5618,Cn1cc(Br)cn1,pKAH1,0.18,20,,O6,Uncertain,E16,,,"pyrazole, 4-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5618,,AH -5621,Brc1cnn(-c2ccccc2)c1,pKAH1,-1.32,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-bromo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5621,,AH -5623,Cc1nn(C)c(C)c1Br,pKAH1,1.78,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5623,,AH -5624,CC(C)(C)n1cccn1,pKAH1,2.00,20,,O6,Approximate,G20,,,"pyrazole, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5624,,AH -5624,CC(C)(C)n1cccn1,pKAH1,1.95,20,,E3bg,Approximate,G20,,,"pyrazole, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5624,,AH -5630,Clc1cn[nH]c1,pKAH1,0.60,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5630,,AH -5631,Cc1n[nH]c(C)c1Cl,pKAH1,2.22,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5631,,AH -5635,Clc1cnn(-c2ccccc2)c1,pKAH1,-1.40,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-chloro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5635,,AH -5637,CCc1[nH]nc(C2CCC2)c1C,pKAH1,4.40,,No details,E,Uncertain,J1,,,"pyrazole, 3-cyclobutyl-5-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5637,,AH -5638,CCc1[nH]nc(C2CCCC2)c1C,pKAH1,4.47,,No details,E,Uncertain,J1,,,"pyrazole, 3-cyclopentyl-5-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5638,,AH -5642,Cc1c(Br)c(Br)nn1C,pKAH1,-1.52,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3,4-dibromo-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5642,,AH -5643,Cc1nn(C)c(Br)c1Br,pKAH1,-0.60,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4,5-dibromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5643,,AH -5645,CCc1n[nH]c(CC)c1C,pKAH1,4.51,20,No details,E3bg,Approximate,E16,,,"pyrazole, 3,5-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5645,,AH -5645,CCc1n[nH]c(CC)c1C,pKAH1,4.51,,No details,E,Uncertain,J1,,,"pyrazole, 3,5-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5645,,AH -5647,CC1=NN(C)CC1,pKAH1,4.85,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5647,,AH -5648,CC1CC=NN1C,pKAH1,3.56,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5648,,AH -5649,Cc1cc(=O)[nH]n1C,pKAH1,2.60,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5649,,AH -5649,Cc1cc(=O)[nH]n1C,pKAH2,8.91,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5649,,AH -5650,Cc1cc(=O)n(C)[nH]1,pKAH1,2.35,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-1,3-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5650,,AH -5650,Cc1cc(=O)n(C)[nH]1,pKAH2,7.94,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-1,3-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5650,,AH -5651,Cc1cc(=O)n(-c2ccccc2)n1C,pKAH1,1.38,25,,O6,Approximate,P21,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5651,,AH -5651,Cc1cc(=O)n(-c2ccccc2)n1C,pKAH1,1.40,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5651,,AH -5651,Cc1cc(=O)n(-c2ccccc2)n1C,pKAH1,2.85,,No details,,,G27,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5651,,AH -5651,Cc1cc(=O)n(-c2ccccc2)n1C,pKB,11.3,,No details,E,,E25,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5651,,B -5652,Cc1cc(=O)n(C)n1-c1ccccc1,pKAH1,1.66,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5652,,AH -5652,Cc1cc(=O)n(C)n1-c1ccccc1,pKAH1,2.49,,No details,,,G27,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5652,,AH -5653,Cc1[nH]n(-c2ccccc2)c(=O)c1C,pKAH1,1.39,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3,4-dimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5653,,AH -5653,Cc1[nH]n(-c2ccccc2)c(=O)c1C,pKAH2,7.38,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3,4-dimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5653,,AH -5654,CC1=NN(C)C(c2ccccc2)C1,pKAH1,3.50,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,3-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5654,,AH -5659,Cc1cc(=N)n(-c2ccccc2)n1C,pKAH1,10.4,,,,,G27,,,"pyrazole, 2,3-dihydro-3-imino-1,5-dimethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5659,,AH -5660,Cc1cc(=N)n(C)n1-c1ccccc1,pKAH1,10.6,,,,,G27,,,"pyrazole, 2,3-dihydro-3-imino-2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5660,,AH -5661,Cc1c(I)c(=O)n(-c2ccccc2)n1C,pKAH1,-0.34,25,"Ho scale, aq. Hcl solutions",O6,Uncertain,P21,,,"pyrazole, 2,3-dihydro-4-iodo-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5661,,AH -5661,Cc1c(I)c(=O)n(-c2ccccc2)n1C,pKAH1,-0.36,25 (assumed),HA scale,O6,Uncertain,P21,,,"pyrazole, 2,3-dihydro-4-iodo-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5661,,AH -5662,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,1.17,25,,O6,Approximate,P21,,,"pyrazole, 2,3-dihydro-4-isopropyl-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5662,,AH -5668,CC1=NN(c2ccc([N+](=O)[O-])cc2)CC1,pKAH1,-2.07,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-3-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5668,,AH -5669,CC1C=NN(c2ccc([N+](=O)[O-])cc2)C1,pKAH1,-3.30,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-4-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5669,,AH -5670,CC1CC=NN1c1ccc([N+](=O)[O-])cc1,pKAH1,-2.91,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-5-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5670,,AH -5671,Cn1ccc(=O)n1-c1ccccc1,pKAH1,2.42,,,,,G27,,,"pyrazole, 2,3-dihydro-1-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5671,,AH -5672,Cn1c(=O)ccn1-c1ccccc1,pKAH1,2.40,,,,,G27,,,"pyrazole, 2,3-dihydro-2-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5672,,AH -5673,Cc1cc(=O)[nH]n1-c1ccccc1,pKAH1,1.79,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5673,,AH -5673,Cc1cc(=O)[nH]n1-c1ccccc1,pKAH2,8.23,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5673,,AH -5674,Cc1cc(=O)n(-c2ccccc2)[nH]1,pKAH1,1.42,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3-methyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5674,,AH -5674,Cc1cc(=O)n(-c2ccccc2)[nH]1,pKAH2,7.17,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3-methyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5674,,AH -5681,CC1=NN(C)C(C)(C)C1,pKAH1,4.68,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,3,5,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5681,,AH -5685,Cc1cc(=O)n(C)n1C,pKAH1,2.22,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-1,2,5-trimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5685,,AH -5686,Cc1cc(=O)n(C)n1C,pKAH1,2.22,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-1,2,3-trimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5686,,AH -5687,Cc1c(C)n(C)n(-c2ccccc2)c1=O,pKAH1,1.24,25,No details,O6,Approximate,P21,,,"pyrazole, 2,3-dihydro-1,4,5-trimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5687,,AH -5687,Cc1c(C)n(C)n(-c2ccccc2)c1=O,pKAH1,1.24,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,4,5-trimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5687,,AH -5688,CC1=NN(c2ccccc2)C(=O)C1(C)C,pKAH1,-4.02,,No details,,Uncertain,K10,,,"pyrazole, 4,5-dihydro-3,4,4-trimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5688,,AH -5689,Cc1ccn(C)n1,pKAH1,2.82,20,,E3bg,Approximate,E16,,,"pyrazole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5689,,AH -5690,Cc1cnn(C)c1,pKAH1,2.48,20,,E3bg,Approximate,E16,,,"pyrazole, 1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5690,,AH -5691,Cc1ccnn1C,pKAH1,2.89,20,,E3bg,Approximate,E16,,,"pyrazole, 1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5691,,AH -5693,Cc1cc(C)[nH]n1,pKAH1,4.12,20,,E3bg,Approximate,E16,,,"pyrazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5693,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,5.036,15,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,4.987,20,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,4.944,25,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,4.892,30,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,4.851,35,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,4.810,40,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,4.768,45,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,4.723,50,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH1,4.87,25,"C=0.01M, I=0.02 (HCl, KCl)",O5,Uncertain,P21,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH2,-2.22,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P21,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKAH2,-1.85,25,HA scale,O6,Uncertain,P21,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,AH -5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,pKB,9.003,,HA scale,C,,A54,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5694,,B -5698,Cc1n[nH]c(C)c1[N+](=O)[O-],pKAH1,-0.46,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5698,,AH -5703,Cc1nn(C)c(C)c1N(C)C,pKAH1,4.68,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-dimethylamino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5703,,AH -5703,Cc1nn(C)c(C)c1N(C)C,pKAH2,2.3,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-dimethylamino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5703,,AH -5705,CCOc1cc(C)n(C)n1,pKAH1,2.05,,No details,,Uncertain,K11,,,"pyrazole, 3-ethoxy-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5705,,AH -5706,CCOc1cc(C)nn1C,pKAH1,3.51,,No details,,Uncertain,K10,,,"pyrazole, 5-ethoxy-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5706,,AH -5707,CCOc1c(C)c(C)nn1-c1ccccc1,pKAH1,2.55,,No details,,Uncertain,K10,,,"pyrazole, 5-ethoxy-3,4-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5707,,AH -5708,CCOc1cc(C)nn1-c1ccccc1,pKAH1,2.34,,No details,,Uncertain,K10,,,"pyrazole, 5-ethoxy-3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5708,,AH -5709,CCn1cccn1,pKAH1,2.00,20,,"O6, E3bg",Approximate,E16,,,"pyrazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5709,,AH -5714,CCn1nc(C)c(N(C)C)c1C,pKAH1,4.63,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 1-ethyl-4-dimethylamino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5714,,AH -5714,CCn1nc(C)c(N(C)C)c1C,pKAH2,2.2,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 1-ethyl-4-dimethylamino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5714,,AH -5716,Oc1ccn(-c2ccccc2)n1,pKAH1,0.46,,,O,,C6a,,,"pyrazole, 3-hydroxy-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5716,,AH -5716,Oc1ccn(-c2ccccc2)n1,pKAH2,7.72,,,O,,C6a,,,"pyrazole, 3-hydroxy-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5716,,AH -5717,Ic1cn[nH]c1,pKAH1,0.82,20,,O6,Approximate,E16,,,"pyrazole, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5717,,AH -5718,Cc1n[nH]c(C)c1I,pKAH1,2.36,20,,"O6, E3bg",Approximate,E16,,,"pyrazole, 4-iodo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5718,,AH -5720,COc1cc(C)n(-c2ccccc2)n1,pKAH1,1.17,,No details,,Uncertain,K11,,,"pyrazole, 3-methoxy-5-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5720,,AH -5721,Cn1cccn1,pKAH1,2.09,20,,E3bg,Approximate,E16,,,"pyrazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5721,,AH -5723,Cc1cn[nH]c1,pKAH1,3.09,20,,E3bg,Approximate,E16,,,"pyrazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5723,,AH -5733,O=[N+]([O-])c1cn[nH]c1,pKAH1,-1.96,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5733,,AH -5735,c1ccc(-n2cccn2)cc1,pKAH1,0.44,20,,O6,Approximate,E16,,,"pyrazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5735,,AH -5737,CC1CN(C)NC1=O,pKAH1,3.02,Room,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-1,4-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5737,,AH -5738,CC1CC(=O)NN1C,pKAH1,2.92,Room,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5738,,AH -5739,CC1(C)CC(=O)NN1c1ccccc1,pKAH1,0.39,Room,"C=10-4M, aq. HCl solution, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-5,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5739,,AH -5740,CC1CNNC1=O,pKAH1,3.35,Room,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-4-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5740,,AH -5741,CC1CC(=O)NN1,pKAH1,3.25,Room,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-5-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5741,,AH -5742,CN1NC(=O)CC1c1ccccc1,pKAH1,1.94,Room,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-1-methyl-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5742,,AH -5742,CN1NC(=O)CC1c1ccccc1,pKAH1,2.05,Room,"C=10-4M, aq. HCl solutions, 1% CH3OH",O5,Uncertain,Z1a,,,"pyrazole, tetrahydro-1-methyl-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5742,,AH -5743,CC1CN(c2ccccc2)NC1=O,pKAH1,-0.50,Room,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-4-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5743,,AH -5744,CC1CNN(c2ccccc2)C1=O,pKAH1,1.51,Room,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-4-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5744,,AH -5745,CC1CC(=O)NN1c1ccccc1,pKAH1,-0.20,Room,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5745,,AH -5746,CC1CC(=O)N(c2ccccc2)N1,pKAH1,1.45,Room,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-5-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5746,,AH -5747,O=C1CCNN1,pKAH1,3.36,Room,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5747,,AH -5748,O=C1CC(c2ccccc2)N(c2ccccc2)N1,pKAH1,-0.88,Room,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-1,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5748,,AH -5749,O=C1CCN(c2ccccc2)N1,pKAH1,-0.40,Room,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5749,,AH -5749,O=C1CCN(c2ccccc2)N1,pKAH1,-0.3,,"C=10-4M, aq. HCl solutions, 1% CH3OH",O,,C6a,,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5749,,AH -5749,O=C1CCN(c2ccccc2)N1,pKAH2,9.48,,"C=10-4M, aq. HCl solutions, 1% CH3OH",O,,C6a,,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5749,,AH -5750,O=C1CC(c2ccccc2)NN1,pKAH1,2.28,Room,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5750,,AH -5750,O=C1CC(c2ccccc2)NN1,pKAH1,2.25,Room,"C=10-4M, aq. HCl solutions, 1% CH3OH",O5,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5750,,AH -5751,Cc1nn(C)c(C)c1C,pKAH1,4.27,20,,E3bg,Approximate,E16,,,"pyrazole, 1,3,4,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5751,,AH -5752,Cc1cc(C)n(C)n1,pKAH1,3.8,20,,E3bg,Approximate,E16,,,"pyrazole, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5752,,AH -5753,Cc1n[nH]c(C)c1C,pKAH1,4.63,20,,E3bg,Approximate,E16,,,"pyrazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5753,,AH -5770,c1ccnnc1,pKAH2,-7.1,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Pyridazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5770,,AH -5771,Nc1ccc(Cl)nn1,pKAH1,3.85,20,,O5,Uncertain,F19,,,"pyridazine, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5771,,AH -5772,Nc1ccc(S)nn1,pKAH1,-0.14,20,,O6,Uncertain,F19,,,"pyridazine, 3-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5772,,AH -5772,Nc1ccc(S)nn1,pKAH2,9.05,20,,E3bg,Uncertain,F19,,,"pyridazine, 3-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5772,,AH -5773,CSc1ccc(N)nn1,pKAH1,5.61,20,,O5,Uncertain,F19,,,"pyridazine, 3-amino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5773,,AH -5774,CNc1ccc(Cl)nn1,pKAH1,4.01,20,,O5,Uncertain,F19,,,"pyridazine, 3-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5774,,AH -5775,Clc1ccc(N2CCCCC2)nn1,pKAH1,3.51,20,,O5,Uncertain,F19,,,"pyridazine, 3-chloro-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5775,,AH -5776,Cn1nc(O)ccc1=O,pKAH1,-1.32,20,,O6,Uncertain,F19,,,"pyridazine, 1,6-dihydro-3-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5776,,AH -5776,Cn1nc(O)ccc1=O,pKAH2,5.46,20,,E3bg,Uncertain,F19,,,"pyridazine, 1,6-dihydro-3-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5776,,AH -5780,CSc1ccc(SC)nn1,pKAH1,-6.0,,Ho scale; aq. H2SO4 solutions,O6,Uncertain,S51,,,"pyridazine, 3,6-dimethylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5780,,AH -5781,Oc1ccc(S)nn1,pKAH1,-1.39,20,,"O5, O6",Uncertain,F19,,,"pyridazine, 3-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5781,,AH -5781,Oc1ccc(S)nn1,pKAH2,3.32,20,,"O5, O6",Uncertain,F19,,,"pyridazine, 3-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5781,,AH -5785,CNc1ccc(S)nn1,pKAH1,-0.04,20,,O6,Uncertain,F19,,,"pyridazine, 3-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5785,,AH -5785,CNc1ccc(S)nn1,pKAH2,9.46,20,,E3bg,Uncertain,F19,,,"pyridazine, 3-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5785,,AH -5786,Sc1ccc(N2CCCCC2)nn1,pKAH1,-0.06,20,,O6,Uncertain,F19,,,"pyridazine, 3-mercapto-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5786,,AH -5786,Sc1ccc(N2CCCCC2)nn1,pKAH2,9.31,20,,O5,Uncertain,F19,,,"pyridazine, 3-mercapto-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5786,,AH -5787,COc1ccc(S)nn1,pKAH1,-2.36,20,,O6,Uncertain,F19,,,"pyridazine, 3-methoxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5787,,AH -5787,COc1ccc(S)nn1,pKAH2,6.95,20,,E3bg,Uncertain,F19,,,"pyridazine, 3-methoxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5787,,AH -5788,COc1ccc(SC)nn1,pKAH1,1.84,20,,O6,Uncertain,F19,,,"pyridazine, 3-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5788,,AH -5789,CNc1ccc(SC)nn1,pKAH1,5.94,20,,O5,Uncertain,F19,,,"pyridazine, 3-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5789,,AH -5790,CS(=O)c1cccnn1,pKAH1,-0.62,20,"C=10-4M, Ho scale",O6,Uncertain,B23,,,"pyridazine, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5790,,AH -5791,CS(=O)c1ccnnc1,pKAH1,0.22,20,"C=10-4M, in aq. HCl solutions, H scale",O6,Approximate,B23,,,"pyridazine, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5791,,AH -5792,CS(=O)(=O)c1cccnn1,pKAH1,-1.01,20,"C=6x10-4M, Ho scale",O6,Uncertain,B21,,,"pyridazine, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5792,,AH -5793,CS(=O)(=O)c1ccnnc1,pKAH1,-1.06,20,"C=5x10-5M, Ho scale",O6,Uncertain,B21,,,"pyridazine, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5793,,AH -5794,CSc1ccc(N2CCCCC2)nn1,pKAH1,5.13,20,,O5,Uncertain,F19,,,"pyridazine, 3-methylthio-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5794,,AH -5798,c1cncnc1,pKAH2,-6.92,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5798,,AH -5798,c1cncnc1,pKAH2,-7.7,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5798,,AH -5799,CC(=O)Nc1ccncn1,pKAH1,2.71,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5799,,AH -5800,CC(=O)Nc1cnc(S)nc1N,pKAH1,2.31,20,"C=2x10-5M, in HCl solutions and chloroacetic acid buffers (I=0.01)","O5, O6",Approximate,J11,,,"pyrimidine, 5-acetamido-4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5800,,AH -5800,CC(=O)Nc1cnc(S)nc1N,pKAH2,9.27,20,"C=10-5M, I=0.01",O5,Approximate,J11,,,"pyrimidine, 5-acetamido-4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5800,,AH -5801,CC(=O)Nc1c(N)nc(N)nc1O,pKAH1,3.07,20,,O5,Uncertain,P35,,,"pyrimidine, 5-acetamido-2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5801,,AH -5801,CC(=O)Nc1c(N)nc(N)nc1O,pKAH2,9.87,20 (assumed),,O5,Approximate,P35,,,"pyrimidine, 5-acetamido-2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5801,,AH -5802,CCOC(=O)c1cnc(C)nc1NC(C)=O,pKAH1,1.43,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-acetamido-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5802,,AH -5803,CC(=O)NC1=NCCCN1,pKAH1,8.34,20,,E3bg,Approximate,E22,,,"pyrimidine, 2-acetamido-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5803,,AH -5805,C=CCNc1ncccn1,pKAH1,3.52,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 2-allylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5805,,AH -5806,C=CCNc1nc(C)cc(C)n1,pKAH1,4.97,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-allylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5806,,AH -5807,C=CCc1c(C)nc(N)nc1C,pKAH1,5.10,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5807,,AH -5808,C=CCc1c(C)nc(Cl)nc1C,pKAH1,-0.46,20,aq. HCl solutions,O6,Uncertain,B76,,,"pyrimidine, 5-allyl-2-chloro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5808,,AH -5809,C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O,pKAH1,-5.92,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 5-allyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5809,,AH -5809,C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O,pKAH2,7.30,21,In 4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 5-allyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5809,,AH -5810,C=CCn1cccnc1=N,pKAH1,10.48,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1-allyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5810,,AH -5811,C=CCn1c(C)cc(C)nc1=N,pKAH1,11.11,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1-allyl-1,2-dihydro-2-imino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5811,,AH -5812,C=CCc1c(C)nc(=N)n(C)c1C,pKAH1,11.94,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5812,,AH -5813,C=CCn1cccnc1=NCCC,pKAH1,12.25,20,I=0.01,O7,Approximate,B79,,,"pyrimidine, 1-allyl-1,2-dihydro-2-propylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5813,,AH -5814,C=CCc1c(C)nc(NC)nc1C,pKAH1,5.31,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5814,,AH -5815,C=CCc1c(C)nc(O)nc1C,pKAH1,3.91,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5815,,AH -5815,C=CCc1c(C)nc(O)nc1C,pKAH2,10.74,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5815,,AH -5816,C=CCN=c1ncccn1CCC,pKAH1,11.42,20,I=0.01,O5,Approximate,B79,,,"pyrimidine, 2-allylimino-1,2-dihydro-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5816,,AH -5817,Nc1ncccn1,pKAH1,3.66,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5817,,AH -5817,Nc1ncccn1,pKAH1,3.67,not_stated,I=0.01,O,Uncertain,B38,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5817,,AH -5817,Nc1ncccn1,pKAH2,-4.1,not_stated (assumed),In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5817,,AH -5817,Nc1ncccn1,pKAH1,3.54,20,I=0.01,O5,Approximate,B93,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5817,,AH -5819,Nc1ccc(-c2cnc(N)nc2)cc1,pKAH1,4.21,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5819,,AH -5819,Nc1ccc(-c2cnc(N)nc2)cc1,pKAH2,2.63,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5819,,AH -5820,Cc1nc(N)nc(C)c1-c1ccc(N)cc1,pKAH1,5.12,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5820,,AH -5820,Cc1nc(N)nc(C)c1-c1ccc(N)cc1,pKAH2,3.71,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5820,,AH -5823,Nc1ncnc(O)c1NCc1ccccc1,pKAH1,3.74,20+2,,,,S58,,,"pyrimidine, 4-amino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5823,,AH -5823,Nc1ncnc(O)c1NCc1ccccc1,pKAH2,9.99,20+2,,,,S58,,,"pyrimidine, 4-amino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5823,,AH -5824,Nc1[nH]c(=O)[nH]c(=O)c1NCc1ccccc1,pKAH1,-4.1,20,"In aq. H2SO4 solutions, other pK values, at 4.26, 8.45",O6,Uncertain,B20,,,"pyrimidine, 6-amino-5-benzylamino-1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5824,,AH -5825,CN(C)c1cc(N(C)C)nc(N)n1,pKAH1,7.18,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2-amino-4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5825,,AH -5825,CN(C)c1cc(N(C)C)nc(N)n1,pKAH2,0.80,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2-amino-4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5825,,AH -5826,Nc1ncncc1Br,pKAH1,3.97,20,"C=8x10-5M, I=0.01",O5,Approximate,K4,,,"pyrimidine, 4-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5826,,AH -5826,Nc1ncncc1Br,pKAH1,3.15,,"C=8x10-5M, I=0.01",,,S9,,,"pyrimidine, 4-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5826,,AH -5827,CC(C)(C)c1nc(N)ncc1Br,pKAH1,2.88,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-5-bromo-4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5827,,AH -5828,Cc1nc(N)nc(C)c1Br,pKAH1,3.30,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-amino-5-bromo-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5828,,AH -5829,CN(C)c1nc(N)ncc1Br,pKAH1,5.96,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-5-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5829,,AH -5830,CN(C)c1ncc(Br)c(N)n1,pKAH1,6.15,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-amino-5-bromo-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5830,,AH -5831,Nc1ncc(Br)c(O)n1,pKAH1,2.56,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5831,,AH -5831,Nc1ncc(Br)c(O)n1,pKAH2,8.05,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5831,,AH -5832,Nc1nc(O)ncc1Br,pKAH1,3.04,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5832,,AH -5832,Nc1nc(O)ncc1Br,pKAH2,10.33,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5832,,AH -5833,Cc1nc(N)ncc1Br,pKAH1,2.61,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-5-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5833,,AH -5834,Cc1ncc(Br)c(N)n1,pKAH1,4.08,,,,,S9,,,"pyrimidine, 4-amino-5-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5834,,AH -5835,Cc1ncnc(N)c1Br,pKAH1,3.64,,,,,S9,,,"pyrimidine, 4-amino-5-bromo-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5835,,AH -5836,CNc1nc(N)ncc1Br,pKAH1,6.21,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-5-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5836,,AH -5837,CNc1ncc(Br)c(N)n1,pKAH1,5.72,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-amino-5-bromo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5837,,AH -5838,Nc1ncc(-c2ccc(Br)cc2)cn1,pKAH1,3.06,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5838,,AH -5839,CC(C)(C)c1ccnc(N)n1,pKAH1,4.58,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5839,,AH -5840,NC(=O)c1cnc(N)nc1,pKAH1,2.06,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 2-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5840,,AH -5841,NC(=O)c1cncnc1N,pKAH1,4.13,20,I=0.01,O5,Approximate,B94,,,"pyrimidine, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5841,,AH -5842,Cc1nc(N)nc(C)c1C(N)=O,pKAH1,3.31,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 2-amino-5-carbamoyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5842,,AH -5843,Cc1nc(N)ncc1C(N)=O,pKAH1,2.60,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-5-carbamoyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5843,,AH -5844,Cc1ncc(C(N)=O)c(N)n1,pKAH1,4.97,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-5-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5844,,AH -5845,Cc1ncc(C(=O)O)c(N)n1,pKAH1,2.14,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5845,,AH -5845,Cc1ncc(C(=O)O)c(N)n1,pKAH1,2.14,not_stated,C=10-4M,O5,Uncertain,H38,,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5845,,AH -5845,Cc1ncc(C(=O)O)c(N)n1,pKAH2,6.28,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5845,,AH -5846,Nc1ncc(Cl)cn1,pKAH1,1.73,20,"H scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 2-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5846,,AH -5847,Cn1c(Cl)cc(=N)nc1N,pKAH1,11.88,20,,O7,Approximate,B101,,,"pyrimidine, 2-amino-4-chloro-3,6-dihydro-6-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5847,,AH -5848,CN(C)c1cc(Cl)nc(N)n1,pKAH1,3.95,20,I=0.01,O5,Uncertain,B101,,,"pyrimidine, 2-amino-4-chloro-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5848,,AH -5849,CN(C)c1nc(N)cc(Cl)n1,pKAH1,3.75,20,I=0.01,O5,Approximate,B101,,,"pyrimidine, 4-amino-6-chloro-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5849,,AH -5850,Nc1ncc(Cl)c(O)n1,pKAH1,2.53,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5850,,AH -5850,Nc1ncc(Cl)c(O)n1,pKAH2,7.97,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5850,,AH -5851,Nc1nc(O)cc(Cl)n1,pKAH1,0.50,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-6-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5851,,AH -5851,Nc1nc(O)cc(Cl)n1,pKAH2,8.06,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-6-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5851,,AH -5852,Nc1nc(O)ncc1Cl,pKAH1,2.94,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5852,,AH -5852,Nc1nc(O)ncc1Cl,pKAH2,10.36,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5852,,AH -5853,Nc1cc(Cl)nc(O)n1,pKAH1,3.26,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5853,,AH -5853,Nc1cc(Cl)nc(O)n1,pKAH2,8.59,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5853,,AH -5854,CNc1cc(Cl)nc(N)n1,pKAH1,3.88,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-4-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5854,,AH -5855,CNc1nc(Cl)nc(C)c1N,pKAH1,3.40,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 5-amino-2-chloro-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5855,,AH -5856,Nc1ncc(-c2ccc(Cl)cc2)cn1,pKAH1,3.14,20,"I=0.01, ""practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5856,,AH -5858,N#Cc1cnc(N)nc1,pKAH1,0.66,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5858,,AH -5858,N#Cc1cnc(N)nc1,pKAH2,-1.48,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B94,,,"pyrimidine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5858,,AH -5859,N#Cc1cncnc1N,pKAH1,2.49,20,I=0.01,O5,Approximate,B94,,,"pyrimidine, 4-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5859,,AH -5860,Cc1nc(N)nc(C)c1C#N,pKAH1,1.67,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 2-amino-5-cyano-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5860,,AH -5861,Cc1nc(N)ncc1C#N,pKAH1,1.14,20,"Ho scale, aq. HCl solutions",O6,Approximate,B96,,,"pyrimidine, 2-amino-5-cyano-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5861,,AH -5862,Cc1ncc(C#N)c(N)n1,pKAH1,3.51,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-amino-5-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5862,,AH -5863,Cn1cnc(=O)c(NCC#N)c1N,pKAH1,2.80,20,C=0.005M,E3bg,Approximate,B89,,,"pyrimidine, 4-amino-5-cyanomethylamino-3,6-dihydro-3-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5863,,AH -5867,CCN(CC)c1c(N)ncnc1O,pKAH1,5.05,20+2,,,,S58,,,"pyrimidine, 4-amino-5-diethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5867,,AH -5867,CCN(CC)c1c(N)ncnc1O,pKAH2,10.38,20+2,,,,S58,,,"pyrimidine, 4-amino-5-diethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5867,,AH -5868,Cn1cnc(N)cc1=N,pKAH1,12.7,20,Rapid-reaction measurements; The value given in entry 1596 (11.94) is in error,O7,Uncertain,B88,,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5868,,AH -5869,Cn1cnc(N)c([N+](=O)[O-])c1=N,pKAH1,~7.6,20,,O5,Uncertain,B88,,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5869,,AH -5870,CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-],pKAH1,-0.17,20,,O,Uncertain,P27,,,"pyrimidine, 2-amino-1,6-dihydro-1-methyl-4-methylamino-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5870,,AH -5871,Cn1ccc(N)nc1=O,pKAH1,4.55,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5871,,AH -5872,Cn1c(N)ccnc1=O,pKAH1,7.49,20,C=0.017M,E3bg,Approximate,K15,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5872,,AH -5872,Cn1c(N)ccnc1=O,pKAH1,7.4,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5872,,AH -5872,Cn1c(N)ccnc1=O,pKAH1,7.4,20,No details,O5,Uncertain,B93,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5872,,AH -5872,Cn1c(N)ccnc1=O,pKAH1,7.38,not_stated,Also pK at 13-14,O5,Uncertain,U1,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5872,,AH -5874,Nc1nc(O)cc(O)n1,pKAH1,1.27,not_stated,,"O5, O6",Uncertain,O$,,,"pyrimidine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5874,,AH -5874,Nc1nc(O)cc(O)n1,pKAH2,7.00,not_stated,,"O5, O6",Uncertain,O$,,,"pyrimidine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5874,,AH -5875,Nc1cc(O)nc(O)n1,pKAH1,0.00,20,"C=2x10-5mg, Ho scale",O6,Uncertain,B26,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5875,,AH -5875,Nc1cc(O)nc(O)n1,pKAH2,8.69,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5875,,AH -5875,Nc1cc(O)nc(O)n1,pKAH3,15.32,20,"C=5x10-5M, in aq. KOH solutions",O7,Uncertain,B26,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5875,,AH -5875,Nc1cc(O)nc(O)n1,pKAH1,0.80,not_stated,In aq. Hcl solutions,O6,Uncertain,O4,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5875,,AH -5876,Nc1cnc(O)nc1O,pKAH1,3.20,20,"C=3x10-4M (pk1), 10-5M (pk2), I=0.01",O5,Approximate,B26,,,"pyrimidine, 5-amino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5876,,AH -5876,Nc1cnc(O)nc1O,pKAH2,9.52,20,"C=3x10-4M (pk1), 10-5M (pk2), I=0.01",O5,Approximate,B26,,,"pyrimidine, 5-amino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5876,,AH -5877,Nc1c(O)nc(O)nc1NCCO,pKAH1,4.13,20,,O5,Approximate,B25,,,"pyrimidine, 5-amino-2,6-dihydroxy-4-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5877,,AH -5877,Nc1c(O)nc(O)nc1NCCO,pKAH2,~-1,20,,O6,Very uncertain,B25,,,"pyrimidine, 5-amino-2,6-dihydroxy-4-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5877,,AH -5878,Cc1c(N)nc(O)nc1O,pKAH1,0.02,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-2,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5878,,AH -5878,Cc1c(N)nc(O)nc1O,pKAH2,9.22,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-2,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5878,,AH -5879,COc1cc(N)nc(OC)n1,pKAH1,3.22,,,,,S9,,,"pyrimidine, 4-amino-2,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5879,,AH -5880,Cc1cc(C)nc(N)n1,pKAH1,4.98,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5880,,AH -5881,Cc1cc(N)nc(C)n1,pKAH1,6.97,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5881,,AH -5881,Cc1cc(N)nc(C)n1,pKAH1,6.90,,C=0.001M,,,W18a,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5881,,AH -5881,Cc1cc(N)nc(C)n1,pKAH2,-0.14,,C=0.001M,,,W18a,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5881,,AH -5881,Cc1cc(N)nc(C)n1,pKAH1,6.4,,C=0.001M,,,S9,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5881,,AH -5882,CN(C)c1nccc(N)n1,pKAH1,7.62,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5882,,AH -5883,CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,pKAH1,7.36,20,,O,Uncertain,P26,,,"pyrimidine, 5-amino-2-dimethylamino-4-(β-D-glucopyranosylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5883,,AH -5884,CN(C)c1c(N)ncnc1O,pKAH1,4.18,20+2,,,,S58,,,"pyrimidine, 4-amino-5-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5884,,AH -5884,CN(C)c1c(N)ncnc1O,pKAH2,10.40,20+2,,,,S58,,,"pyrimidine, 4-amino-5-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5884,,AH -5885,CN(C)c1nc(N)nc(O)c1[N+](=O)[O-],pKAH1,-0.62,20,,O6,Uncertain,Z10,,,"pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5885,,AH -5885,CN(C)c1nc(N)nc(O)c1[N+](=O)[O-],pKAH2,8.53,20,,O5,Uncertain,Z10,,,"pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5885,,AH -5886,CNc1nc(N(C)C)ncc1N,pKAH1,8.28,20,,O,Uncertain,P26,,,"pyrimidine, 5-amino-2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5886,,AH -5887,CNc1ncnc(N(C)C)c1N,pKAH1,5.30,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 5-amino-4-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5887,,AH -5888,CN(C)c1nc(N)ncc1[N+](=O)[O-],pKAH1,3.44,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-amino-4-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5888,,AH -5889,CN(C)c1ccc(-c2cnc(N)nc2)cc1,pKAH1,4.67,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5889,,AH -5889,CN(C)c1ccc(-c2cnc(N)nc2)cc1,pKAH2,2.48,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5889,,AH -5890,Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1,pKAH1,5.31,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5890,,AH -5890,Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1,pKAH2,3.86,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5890,,AH -5891,Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1,pKAH1,4.47,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5891,,AH -5892,Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1,pKAH1,4.54,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5892,,AH -5893,Cc1nc(N)nc(C)c1-c1ccccc1,pKAH1,4.91,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 2-amino-4,6-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5893,,AH -5894,CCCc1c(C)nc(N)nc1C,pKAH1,5.42,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-amino-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5894,,AH -5895,CC#Cc1c(C)nc(N)nc1C,pKAH1,3.99,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5895,,AH -5896,C#CCc1c(C)nc(N)nc1C,pKAH1,4.49,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5896,,AH -5897,Nc1nc(N2CCCC2)cc(N2CCCC2)n1,pKAH1,7.56,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2-amino-4,6-dipyrrolidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5897,,AH -5897,Nc1nc(N2CCCC2)cc(N2CCCC2)n1,pKAH2,1.67,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2-amino-4,6-dipyrrolidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5897,,AH -5898,CCOC(=O)c1cnc(O)nc1N,pKAH1,3.28,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5898,,AH -5898,CCOC(=O)c1cnc(O)nc1N,pKAH2,9.85,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5898,,AH -5899,CCOC(=O)c1cnc(S)nc1N,pKAH1,0.6,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5899,,AH -5899,CCOC(=O)c1cnc(S)nc1N,pKAH2,7.58,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5899,,AH -5900,CCOC(=O)c1cnc(C)nc1N,pKAH1,4.53,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5900,,AH -5901,CCNc1c(N)ncnc1O,pKAH1,4.79,20+2,,,,S38,,,"pyrimidine, 4-amino-5-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5901,,AH -5901,CCNc1c(N)ncnc1O,pKAH2,9.84,20+2,,,,S38,,,"pyrimidine, 4-amino-5-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5901,,AH -5902,CCNc1ncnc(O)c1N,pKAH1,3.52,20+2,,,,S58,,,"pyrimidine, 5-amino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5902,,AH -5902,CCNc1ncnc(O)c1N,pKAH2,10.12,20+2,,,,S58,,,"pyrimidine, 5-amino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5902,,AH -5903,Nc1ncc(F)c(O)n1,pKAH1,2.57,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-fluoro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5903,,AH -5903,Nc1ncc(F)c(O)n1,pKAH2,8.04,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-fluoro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5903,,AH -5904,Nc1nc(O)ncc1F,pKAH1,2.83,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5904,,AH -5904,Nc1nc(O)ncc1F,pKAH2,10.87,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5904,,AH -5905,Nc1cc(F)nc(O)n1,pKAH1,1.50,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5905,,AH -5905,Nc1cc(F)nc(O)n1,pKAH2,9.05,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5905,,AH -5906,Nc1ncc(-c2ccc(F)cc2)cn1,pKAH1,3.25,20,"I=0.01, ""practical' constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5906,,AH -5907,Nc1ncncc1NC=O,pKAH1,4.4,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5907,,AH -5908,Nc1nc(O)ncc1NC=O,pKAH1,3.5,20,C=0.02M,E3bg,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5908,,AH -5908,Nc1nc(O)ncc1NC=O,pKAH2,10.92,20,I=0.01,O5,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5908,,AH -5909,Cc1nc(O)nc(N)c1NC=O,pKAH1,3.84,20,C=0.01M,E3bg,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5909,,AH -5909,Cc1nc(O)nc(N)c1NC=O,pKAH2,11.44,20,I=0.01,O5,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5909,,AH -5910,CNc1ncc(NC=O)c(N)n1,pKAH1,6.09,20,C=0.01M,E3bg,Approximate,B90,,,"pyrimidine, 4-amino-5-formamido-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5910,,AH -5911,CSc1ncc(NC=O)c(N)n1,pKAH1,3.66,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-5-formamido-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5911,,AH -5912,Cn1c(N)c(C=O)cnc1=N,pKAH1,8.45,20,C=0.005M,E3bg,Approximate,B94,,,"pyrimidine, 4-amino-5-formyl-2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5912,,AH -5913,CN=c1ncc(C=O)c(N)n1C,pKAH1,8.66,20,C=0.001M,E3bg,Approximate,B94,,,"pyrimidine, 4-amino-5-formyl-2,3-dihydro-3-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5913,,AH -5914,Cc1ncc(C=O)c(N)n1,pKAH1,4.46,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-5-formyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5914,,AH -5915,Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1,pKAH1,2.34,20,C=0.001M,O5,Approximate,Z10,,,"pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5915,,AH -5915,Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1,pKAH2,8.5,20,C=0.001M,E3bg,Approximate,Z10,,,"pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5915,,AH -5916,Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O,pKAH1,2.45,20,,O5,Uncertain,Z10,,,"pyrimidine, 2-amino-4-formylmethylamino-1-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5916,,AH -5918,Cn1c(N)nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O,pKAH1,-1.29,20,,O,Uncertain,P26,,,"pyrimidine, 2-amino-4-β-D-glucopyranosylamino-1,6-dihydro-1-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5918,,AH -5919,Cc1nc(N)c([N+](=O)[O-])c(NN)n1,pKAH1,4.03,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-6-hydrazino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5919,,AH -5920,NNc1ncnc(N)c1[N+](=O)[O-],pKAH1,3.65,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-6-hydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5920,,AH -5921,Nc1ccnc(O)n1,pKAH1,4.68,20,Extrapolated to I=0,O5,Approximate,C21,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH1,4.67,20,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH1,4.64,30,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH2,12.30,30,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH1,4.54,40,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH2,11.97,40,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH1,4.45,50,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH1,4.91,20,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH1,4.82,30,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH1,4.72,40,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5921,Nc1ccnc(O)n1,pKAH1,4.62,50,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5921,,AH -5922,Cc1nc(N)c(C)c(O)n1,pKAH1,2.63,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5922,,AH -5922,Cc1nc(N)c(C)c(O)n1,pKAH2,11.41,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5922,,AH -5923,Nc1cc(O)nc(S)n1,pKAH1,0.30,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5923,,AH -5923,Nc1cc(O)nc(S)n1,pKAH2,7.25,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5923,,AH -5924,CNc1nc(N)nc(O)c1[N+](=O)[O-],pKAH1,-0.37,20,C=0.001M,O6,Uncertain,Z10,,,"pyrimidine, 2-amino-4-hydroxy-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5924,,AH -5924,CNc1nc(N)nc(O)c1[N+](=O)[O-],pKAH2,8.7,20,C=0.001M,E3bg,Uncertain,Z10,,,"pyrimidine, 2-amino-4-hydroxy-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5924,,AH -5926,CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F,pKAH1,1.53,20,,O6,Uncertain,P35,,,"pyrimidine, 2-amino-6-hydroxy-4-methylamino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5926,,AH -5926,CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F,pKAH2,10.3,20 (assumed),,O5,Approximate,P35,,,"pyrimidine, 2-amino-6-hydroxy-4-methylamino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5926,,AH -5929,Nc1ncc(Sc2ccccc2)c(O)n1,pKAH1,2.88,not_stated,Insufficient details,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5929,,AH -5929,Nc1ncc(Sc2ccccc2)c(O)n1,pKAH2,8.52,not_stated,Insufficient details,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5929,,AH -5930,Nc1nc(O)ncc1NC(=O)C(F)(F)F,pKAH1,3.14,20,I=0.01,O5,Approximate,A6,,,"pyrimidine, 4-amino-2-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5930,,AH -5930,Nc1nc(O)ncc1NC(=O)C(F)(F)F,pKAH2,7.63,20,I=0.01,O5,Approximate,A6,,,"pyrimidine, 4-amino-2-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5930,,AH -5930,Nc1nc(O)ncc1NC(=O)C(F)(F)F,pKAH3,12.77,20,I=0.01,O7,Approximate,A6,,,"pyrimidine, 4-amino-2-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5930,,AH -5931,Nc1ncc(I)cn1,pKAH1,2.20,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 2-amino-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5931,,AH -5932,Nc1nccc(S)n1,pKAH1,2.83,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5932,,AH -5932,Nc1nccc(S)n1,pKAH2,8.05,20 (assumed),C=0.005M,E3bg,Uncertain,B103,,,"pyrimidine, 2-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5932,,AH -5933,Nc1cc(S)ncn1,pKAH1,-0.24,20,Ho scale,O6,Uncertain,B97,,,"pyrimidine, 4-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5933,,AH -5933,Nc1cc(S)ncn1,pKAH2,9.25,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5933,,AH -5934,CNc1nc(S)nc(C)c1N,pKAH1,2.99,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-mercapto-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5934,,AH -5934,CNc1nc(S)nc(C)c1N,pKAH2,11.55,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-mercapto-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5934,,AH -5935,CNc1nc(C)nc(S)c1N,pKAH1,2.77,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-4-mercapto-2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5935,,AH -5935,CNc1nc(C)nc(S)c1N,pKAH2,10.49,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-4-mercapto-2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5935,,AH -5936,COc1ccnc(N)n1,pKAH1,5.51,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5936,,AH -5937,COc1nccc(N)n1,pKAH1,5.3,20,No details,O5,Uncertain,B93,,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5937,,AH -5937,COc1nccc(N)n1,pKAH1,5.3,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5937,,AH -5938,COc1ncncc1N,pKAH1,4.22,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5938,,AH -5939,COc1cc(N)nc(C)n1,pKAH1,4.42,,,,,S9,,,"pyrimidine, 4-amino-6-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5939,,AH -5940,COc1ccc(-c2cnc(N)nc2)cc1,pKAH1,3.32,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5940,,AH -5941,Cc1nccc(N)n1,pKAH1,6.53,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5941,,AH -5941,Cc1nccc(N)n1,pKAH1,5.89,,,,,S9,,,"pyrimidine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5941,,AH -5942,Cc1cc(N)ncn1,pKAH1,5.5,,,,,S9,,,"pyrimidine, 4-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5942,,AH -5943,CNc1ccnc(N)n1,pKAH1,7.75,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5943,,AH -5944,CNc1nc(C)nc(NC)c1N,pKAH1,6.89,20,C=0.01M,E3bg,Approximate,B90,,,"pyrimidine, 5-amino-2-methyl-4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5944,,AH -5945,CNc1c(C)ncnc1N,pKAH1,6.07,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5945,,AH -5946,CNc1nc(C)ncc1N,pKAH1,7.4,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5946,,AH -5947,CNc1ncnc(C)c1N,pKAH1,6.77,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5947,,AH -5948,CNc1c(C)nc(SC)nc1N,pKAH1,5.36,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5948,,AH -5949,CNc1nc(C)nc(SC)c1N,pKAH1,5.97,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-methyl-4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5949,,AH -5950,CC(=O)Nc1c(C)ncnc1N,pKAH1,4.52,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylformamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5950,,AH -5951,CSc1nc(C)c(NC(C)=O)c(N)n1,pKAH1,3.97,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylformamido-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5951,,AH -5952,Cc1ncc([N+](=O)[O-])c(N)n1,pKAH1,2.67,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5952,,AH -5954,CSc1ccnc(N)n1,pKAH1,4.73,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5954,,AH -5955,CSc1nccc(N)n1,pKAH1,4.89,20,C=0.005M,E3bg,Uncertain,B103,,,"pyrimidine, 4-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5955,,AH -5956,CSc1cc(N)ncn1,pKAH1,3.94,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-amino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5956,,AH -5957,Nc1ncc([N+](=O)[O-])cn1,pKAH1,0.32,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5957,,AH -5957,Nc1ncc([N+](=O)[O-])cn1,pKAH2,-8.4,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5957,,AH -5958,Nc1ncncc1[N+](=O)[O-],pKAH1,1.98,20,"Ho scale, aq. HCl solutions",O6,Approximate,B48,,,"pyrimidine, 4-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5958,,AH -5959,Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1,pKAH1,2.7,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5959,,AH -5960,Nc1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-],pKAH1,2.3,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-5-nitro-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5960,,AH -5961,Nc1ncc(-c2ccccc2)cn1,pKAH1,3.32,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5961,,AH -5962,Cn1cc(-c2ccc(N)cc2)cnc1=N,pKAH1,10.97,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5962,,AH -5962,Cn1cc(-c2ccc(N)cc2)cnc1=N,pKAH2,3.41,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5962,,AH -5963,Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1,pKAH1,11.71,20,C=10-4M I=0.01,O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5963,,AH -5963,Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1,pKAH2,3.64,20,C=10-4M I=0.01,O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5963,,AH -5964,Cn1cc(-c2ccc(N)cc2)cnc1=O,pKAH1,3.91,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 5-p-aminophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5964,,AH -5964,Cn1cc(-c2ccc(N)cc2)cnc1=O,pKAH2,1.82,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 5-p-aminophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5964,,AH -5965,CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1,pKAH1,5.29,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5965,,AH -5965,CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1,pKAH2,3.77,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5965,,AH -5966,COc1ncc(-c2ccc(N)cc2)cn1,pKAH1,4.02,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 5-p-aminophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5966,,AH -5966,COc1ncc(-c2ccc(N)cc2)cn1,pKAH2,0.37,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-aminophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5966,,AH -5967,CNc1ncc(-c2ccc(N)cc2)cn1,pKAH1,4.25,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5967,,AH -5967,CNc1ncc(-c2ccc(N)cc2)cn1,pKAH2,2.99,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5967,,AH -5969,Nc1cc(N2CCCCC2)ncn1,pKAH1,5.85,,,,,S9,,,"pyrimidine, 4-amino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5969,,AH -5970,NC1CN=CNC1,pKAH1,>12,20,I=0.01,O6,,E22,,,"pyrimidine, 5-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5970,,AH -5970,NC1CN=CNC1,pKAH2,5.89,20,I=0.01,O5,Approximate,E22,,,"pyrimidine, 5-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5970,,AH -5971,CN1C=CC(N)N(C)C1=O,pKAH1,4.25,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5971,,AH -5972,Nc1c(NCCO)[nH]c(=O)[nH]c1=O,pKAH1,4.13,20,"C=6x10-5M, as sulphate, aqueous solutions unstable",O5,Uncertain,B20,,,"pyrimidine, 5-amino-1,2,3,4-tetrahydro-6-(β-hydroxyethylamino)2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5972,,AH -5973,NC1=NC(=O)CCN1,pKAH1,7.05,,No details,,Uncertain,G25,,,"pyrimidine, 2-amino-3,4,5,6-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5973,,AH -5974,Cc1ccc(-c2cnc(N)nc2)cc1,pKAH1,3.34,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5974,,AH -5975,Nc1ccnc(C(F)(F)F)n1,pKAH1,1.39,,No details,O,Uncertain,B31,,,"pyrimidine, 4-amino-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5975,,AH -5977,O=C(Nc1ncccn1)c1ccccc1,pKAH1,1.56,20,Ho scale,O6,Approximate,E22,,,"pyrimidine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5977,,AH -5977,O=C(Nc1ncccn1)c1ccccc1,pKAH2,11.2,20,I=0.01,O5,Approximate,E22,,,"pyrimidine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5977,,AH -5978,O=C(NC1=NCCCN1)c1ccccc1,pKAH1,7.12,20,I=0.01,O5,Approximate,E22,,,"pyrimidine, 2-benzamido-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5978,,AH -5979,c1ccc(CNc2ncccn2)cc1,pKAH1,3.55,20,C=0.001M,E3bg,Approximate,B88,,,"pyrimidine, 2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5979,,AH -5980,c1ccc(CN=c2ncccn2Cc2ccccc2)cc1,pKAH1,10.55,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1-benzyl-2-benzylimino-1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5980,,AH -5981,NNc1nc(Cc2ccccc2)nc(NN)c1[N+](=O)[O-],pKAH1,4.06,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 2-benzyl-4,6-dihydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5981,,AH -5982,N=c1ncccn1Cc1ccccc1,pKAH1,10.11,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1-benzyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5982,,AH -5983,CC(C)N=c1ncccn1Cc1ccccc1,pKAH1,11.5,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1-benzyl-1,2-dihydro-2-isopropylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5983,,AH -5984,CN=c1ncccn1Cc1ccccc1,pKAH1,11.12,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1-benzyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5984,,AH -5985,CC(C)n1cccnc1=NCc1ccccc1,pKAH1,11.16,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-benzylimino-1,2-dihydro-1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5985,,AH -5986,Cn1cccnc1=NCc1ccccc1,pKAH1,11.12,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-benzylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5986,,AH -5987,O=[N+]([O-])c1cnc(Cc2ccccc2)nc1,pKAH1,0.51,20,aq. HCl solutions,O6,Approximate,B49,,,"pyrimidine, 2-benzyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5987,,AH -5988,Cc1cc(C)n(OCc2ccccc2)c(=O)n1,pKAH1,3.1,30,"I=0.1(NaCl), ""mixed"" constant",E3dg,Uncertain,Z11,,,"pyrimidine, 1-benzyloxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5988,,AH -5989,Cc1nc(O)nc(O)c1N(CCCl)CCCl,pKB1,10.3,10.3,,E,,E25,,,"pyrimidine, 5-[bis(2-chloroethyl)]amino-2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5989,,B -5989,Cc1nc(O)nc(O)c1N(CCCl)CCCl,pKB2,12.2,10.3,,E,,E25,,,"pyrimidine, 5-[bis(2-chloroethyl)]amino-2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5989,,B -5991,CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1,pKAH1,-1.59,20,,O6,Uncertain,Z10,,,"pyrimidine, 2,4-bisdimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5991,,AH -5991,CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1,pKAH2,8.52,20,,O5,Uncertain,Z10,,,"pyrimidine, 2,4-bisdimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5991,,AH -5992,CCNc1ncnc(O)c1NCC,pKAH1,4.83,20,,,,S58,,,"pyrimidine, 4,5-bisethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5992,,AH -5992,CCNc1ncnc(O)c1NCC,pKAH2,10.05,20,,,,S58,,,"pyrimidine, 4,5-bisethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5992,,AH -5993,CNc1nc(SC)nc(NC)c1[N+](=O)[O-],pKAH1,1.55,20,,O6,Approximate,B90,,,"pyrimidine, 4,6-bismethylamino-2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5993,,AH -5994,CNc1ncnc(NC)c1[N+](=O)[O-],pKAH1,2.52,20,,O5,Approximate,B90,,,"pyrimidine, 4,6-bismethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5994,,AH -5995,CSc1cc(SC)ncn1,pKAH1,1.56,21,4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 4,6-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5995,,AH -5995,CSc1cc(SC)ncn1,pKAH2,-5.6,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5995,,AH -5996,Brc1ncccn1,pKAH1,-1.63,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,B73,,,"pyrimidine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp5996,,AH -5997,C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,pKAH1,4.98,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 5-(3-bromobutadienyl)-1,2,5,6-tetrahydro-4-hydroxy-5-isopropyl-1-(2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5997,,AH -5997,C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,pKAH2,8.64,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 5-(3-bromobutadienyl)-1,2,5,6-tetrahydro-4-hydroxy-5-isopropyl-1-(2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5997,,AH -5998,CCCCNc1ncc(Br)cn1,pKAH1,2.19,20,Ho scale and I=0.01 buffers,"O5, O6",Approximate,B85,,,"pyrimidine, 5-bromo-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5998,,AH -5999,CC(C)(C)Nc1ncc(Br)cn1,pKAH1,2.12,20,Ho scale and I=0.01 buffers,"O5, O6",Approximate,B85,,,"pyrimidine, 5-bromo-2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp5999,,AH -6000,CCCCNc1ncncc1Br,pKAH1,4.44,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 5-bromo-4-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6000,,AH -6001,CC(C)(C)Nc1ncncc1Br,pKAH1,4.64,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 5-bromo-4-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6001,,AH -6002,Cn1cc(Br)c(C(C)(C)C)nc1=N,pKAH1,11.17,20,,O5,Approximate,B96,,,"pyrimidine, 5-bromo-4-t-butyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6002,,AH -6004,Cc1nc(=N)n(C)cc1Br,pKAH1,10.28,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6004,,AH -6005,Cn1cc(Br)cnc1=N,pKAH1,10.41,10,"""Practical constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6005,,AH -6005,Cn1cc(Br)cnc1=N,pKAH1,10.12,20,"""Practical' constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6005,,AH -6005,Cn1cc(Br)cnc1=N,pKAH1,9.97,20,Extrapolated to I=0,O5,Approximate,P20,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6005,,AH -6006,Cc1nc(=N)n(C)c(C)c1Br,pKAH1,11.0,20,I=0.01,O5,Uncertain,B88,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6006,,AH -6007,CN=c1ncc(Br)cn1C,pKAH1,10.62,20,I=0.01,O5,Approximate,B101,,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6007,,AH -6008,Cn1cc(Br)cnc1=O,pKAH1,0.55,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6008,,AH -6009,Cn1cncc(Br)c1=O,pKAH1,0.14,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B91,,,"pyrimidine, 5-bromo-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6009,,AH -6010,CNc1nc(N(C)C)ncc1Br,pKAH1,6.47,20,C=0.005M,E3bg,Uncertain,B101,,,"pyrimidine, 5-bromo-2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6010,,AH -6011,CNc1ncc(Br)c(N(C)C)n1,pKAH1,6.1,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 5-bromo-4-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6011,,AH -6012,CNc1nc(C)c(Br)c(C)n1,pKAH1,3.52,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 5-bromo-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6012,,AH -6013,CC(C)CCC(C)Nc1ncc(Br)cn1,pKAH1,2.2,20,"C=8x10-5M, in aq. HCl solutions",O6,Approximate,B73,,,"pyrimidine, 5-bromo-2-(1,4-dimethylpentyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6013,,AH -6014,CCOc1ncc(Br)cn1,pKAH1,-0.42,20,Ho scale,O6,Uncertain,B91,,,"pyrimidine, 5-bromo-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6014,,AH -6015,CCNc1ncc(Br)cn1,pKAH1,2.1,20,"Ho scale, aq. HCl solutions",O6,Approximate,B88,,,"pyrimidine, 5-bromo-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6015,,AH -6016,CCn1cc(Br)cnc1=N,pKAH1,10.52,10,"""Practical"" constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6016,,AH -6016,CCn1cc(Br)cnc1=N,pKAH1,10.2,20,"""Practical"" constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6016,,AH -6016,CCn1cc(Br)cnc1=N,pKAH1,9.89,30,"""Practical"" constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6016,,AH -6017,CCn1cc(Br)cnc1=O,pKAH1,0.62,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6017,,AH -6018,Oc1ncc(Br)cn1,pKAH1,0.44,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6018,,AH -6018,Oc1ncc(Br)cn1,pKAH2,7.36,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6018,,AH -6019,Oc1ncncc1Br,pKAH1,0.43,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6019,,AH -6019,Oc1ncncc1Br,pKAH2,7.2,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6019,,AH -6020,CC(C)CCNc1ncc(Br)cn1,pKAH1,2.31,20,In HCl and chloroacetate buffers,"O5, O6",Uncertain,B73,,,"pyrimidine, 5-bromo-2-isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6020,,AH -6021,Sc1ncc(Br)cn1,pKAH1,-0.43,20,Ho scale,O6,Uncertain,B91,,,"pyrimidine, 5-bromo-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6021,,AH -6021,Sc1ncc(Br)cn1,pKAH2,5.52,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6021,,AH -6022,Sc1ncncc1Br,pKAH1,-0.46,20,Ho scale,O6,Uncertain,B91,,,"pyrimidine, 5-bromo-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6022,,AH -6022,Sc1ncncc1Br,pKAH2,5.65,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6022,,AH -6023,COc1ncc(Br)cn1,pKAH1,-0.77,20,,O6,Uncertain,B85,,,"pyrimidine, 5-bromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6023,,AH -6024,COc1ncncc1Br,pKAH1,1.35,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 5-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6024,,AH -6025,CNc1ncc(Br)c(C)n1,pKAH1,2.85,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 5-bromo-4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6025,,AH -6026,CSc1ncc(Br)cn1,pKAH1,-0.9,20,Ho scale,O6,Uncertain,B85,,,"pyrimidine, 5-bromo-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6026,,AH -6027,CSc1ncncc1Br,pKAH1,1.02,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 5-bromo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6027,,AH -6028,Cn1cc(-c2ccc(Br)cc2)cnc1=N,pKAH1,10.45,20,"I=0.01, constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-bromophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6028,,AH -6029,Cn1cc(-c2ccc(Br)cc2)cnc1=O,pKAH1,1.89,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6029,,AH -6030,Oc1ncc(-c2ccc(Br)cc2)cn1,pKAH1,1.63,20,"C=7x10-5M, in aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6030,,AH -6030,Oc1ncc(-c2ccc(Br)cc2)cn1,pKAH2,8.56,20,"C=6x10-5M, I=0.05",O5,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6030,,AH -6031,COc1ncc(-c2ccc(Br)cc2)cn1,pKAH1,0.61,20,HCl solutions,O6,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6031,,AH -6032,CNc1ncc(-c2ccc(Br)cc2)cn1,pKAH1,3.17,20,"I=0.01, ""practical"" constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-bromophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6032,,AH -6033,CCCCOc1ncccn1,pKAH1,1.35,20,"Ho scale, in aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6033,,AH -6034,CCC(C)Oc1ncccn1,pKAH1,1.63,20,"Ho scale, in aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-sec-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6034,,AH -6035,CCCCNc1ccncn1,pKAH1,6.4,20,"Ho scale, in aq. HCl solutions",O5,Approximate,B84,,,"pyrimidine, 4-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6035,,AH -6036,CC(C)(C)Nc1ncccn1,pKAH1,4.23,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6036,,AH -6037,CC(C)(C)Nc1ccncn1,pKAH1,6.57,20,C=0.001M,E3bg,Approximate,B91,,,"pyrimidine, 4-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6037,,AH -6038,CCCCNc1nc(C)cc(C)n1,pKAH1,5.27,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6038,,AH -6039,CCCCNc1cc(C)nc(C)n1,pKAH1,7.41,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6039,,AH -6040,CCC(C)Nc1nc(C)cc(C)n1,pKAH1,5.12,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-sec-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6040,,AH -6041,CCC(C)Nc1cc(C)nc(C)n1,pKAH1,7.6,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-sec-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6041,,AH -6042,Cc1cc(C)nc(NC(C)(C)C)n1,pKAH1,5.72,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-t-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6042,,AH -6043,Cc1cc(NC(C)(C)C)nc(C)n1,pKAH1,7.86,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-t-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6043,,AH -6044,CCCCNc1nccc(C)n1,pKAH1,4.66,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 2-butylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6044,,AH -6045,CCCCNc1ncc([N+](=O)[O-])cn1,pKAH1,0.06,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 2-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6045,,AH -6046,CC(C)(C)Nc1ncc([N+](=O)[O-])cn1,pKAH1,0.16,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 2-t-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6046,,AH -6047,CC(C)(C)Nc1ncncc1[N+](=O)[O-],pKAH1,2.55,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-t-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6047,,AH -6048,CCCCc1nc(O)cc(Cl)n1,pKAH1,-0.97,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 2-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6048,,AH -6048,CCCCc1nc(O)cc(Cl)n1,pKAH2,8.3,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 2-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6048,,AH -6049,CCCCc1c(O)ncnc1Cl,pKAH1,-1.1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 5-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6049,,AH -6049,CCCCc1c(O)ncnc1Cl,pKAH2,8.07,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 5-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6049,,AH -6050,Cn1ccc(C(C)(C)C)nc1=N,pKAH1,11.64,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6050,,AH -6051,CCCCn1cccnc1=NC,pKAH1,11.9,20,,O7,Approximate,B79,,,"pyrimidine, 1-butyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6051,,AH -6052,Cn1ccc(C(C)(C)C)nc1=O,pKAH1,2.9,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6052,,AH -6053,CCCCn1cccnc1=O,pKAH1,2.71,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6053,,AH -6054,CCC(C)n1cccnc1=O,pKAH1,2.95,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-sec-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6054,,AH -6055,CC(C)(C)n1cccnc1=O,pKAH1,3.53,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-t-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6055,,AH -6056,CCCCc1c(O)ncnc1O,pKAH1,-0.54,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 5-butyl-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6056,,AH -6056,CCCCc1c(O)ncnc1O,pKAH2,6.26,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 5-butyl-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6056,,AH -6057,CC(C)(C)c1ccnc(O)n1,pKAH1,2.78,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6057,,AH -6057,CC(C)(C)c1ccnc(O)n1,pKAH2,10.29,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6057,,AH -6058,CCCCc1nc(O)cc(S)n1,pKAH1,-1.17,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6058,,AH -6058,CCCCc1nc(O)cc(S)n1,pKAH2,5.3,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6058,,AH -6058,CCCCc1nc(O)cc(S)n1,pKAH3,12.02,20,I=0.01,O7,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6058,,AH -6059,CCCCc1c(O)ncnc1S,pKAH1,-1.08,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6059,,AH -6059,CCCCc1c(O)ncnc1S,pKAH2,5.14,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6059,,AH -6059,CCCCc1c(O)ncnc1S,pKAH3,11.96,20,I=0.01,O7,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6059,,AH -6060,CCCCc1nc(O)cc(SC)n1,pKAH1,0.48,20,"Ho scale, aq. HCl solutions",O6,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6060,,AH -6060,CCCCc1nc(O)cc(SC)n1,pKAH2,9.44,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6060,,AH -6061,CCCCc1c(O)ncnc1SC,pKAH1,0.4,20,"Ho scale, aq. HCl solutions",O6,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6061,,AH -6061,CCCCc1c(O)ncnc1SC,pKAH2,9.29,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6061,,AH -6062,CCCCN=c1ncccn1C,pKAH1,12.17,20,,O7,Approximate,B79,,,"pyrimidine, 2-butylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6062,,AH -6063,Cc1nc(=O)n(C)cc1C(N)=O,pKAH1,1.76,20,"Ho scale, aq. HCl solutions",O6,Approximate,B96,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-1,4-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6063,,AH -6064,Cc1nc(=N)n(C)cc1C(N)=O,pKAH1,9.5,20,C=0.001M,E3bg,Approximate,B96,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6064,,AH -6065,Cn1cc(C(N)=O)cnc1=N,pKAH1,9.08,20,I=0.01,O5,Approximate,B94,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6065,,AH -6066,Cc1nc(=N)n(C)c(C)c1C(N)=O,pKAH1,~10.2,20,"Rapid-reaction measurements, neutral molecule unstable",O5,Uncertain,B95,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6066,,AH -6067,Cc1ncc(C(N)=O)c(N(C)C)n1,pKAH1,5.93,25,,E3bg,Uncertain,M18,,,"pyrimidine, 5-carbamoyl-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6067,,AH -6068,CNc1nc(C)c(C(N)=O)c(C)n1,pKAH1,3.57,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 5-carbamoyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6068,,AH -6069,CNc1ncc(C(N)=O)cn1,pKAH1,2.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 5-carbamoyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6069,,AH -6070,CNc1ncc(C(N)=O)c(C)n1,pKAH1,2.84,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 5-carbamoyl-4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6070,,AH -6071,Cc1ncc(C(=O)O)c(N(C)C)n1,pKAH1,1.9,25,No details,O,Uncertain,M18,,,"pyrimidine, 5-carboxy-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6071,,AH -6072,Cc1cc(C)n(OCC(=O)O)c(=O)n1,pKAH1,2.4,30,"I=0.1(NaCl), “mixed” constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1-carboxymethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6072,,AH -6072,Cc1cc(C)n(OCC(=O)O)c(=O)n1,pKAH2,3.0,30,"I=0.1(NaCl), “mixed” constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1-carboxymethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6072,,AH -6073,Clc1ncccn1,pKAH1,-1.9,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,B73,,,"pyrimidine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6073,,AH -6074,CN(C)c1cc(Cl)nc(N(C)C)n1,pKAH1,3.64,20,I=0.01,O5,Approximate,B101,,,"pyrimidine, 4-chloro-2,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6074,,AH -6076,CNc1cc(Cl)nc(NC)n1,pKAH1,4.04,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-chloro-2,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6076,,AH -6077,Cn1cc(Cl)cnc1=N,pKAH1,10.19,20,"“Practical” constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-chloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6077,,AH -6078,CNc1cc(Cl)n(C)c(=N)n1,pKAH1,12.17,20,,O7,Uncertain,B101,,,"pyrimidine, 4-chloro-2,3-dihydro-2-imino-3-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6078,,AH -6079,CNc1nc(=N)cc(Cl)n1C,pKAH1,12.88,20,,O7,Approximate,B101,,,"pyrimidine, 4-chloro-3,6-dihydro-6-imino-3-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6079,,AH -6080,Cc1nc(=N)n(C)c(C)c1Cl,pKAH1,11.01,20,I=0.1(NaCl),O5,Approximate,P20,,,"pyrimidine, 5-chloro-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6080,,AH -6081,Cc1cc(C)nc(Cl)n1,pKAH1,-0.68,20,,O6,Uncertain,B76,,,"pyrimidine, 2-chloro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6081,,AH -6082,CN(C)c1cc(Cl)n(C)c(=N)n1,pKAH1,12.72,20,,O7,Approximate,B101,,,"pyrimidine, 4-chloro-6-dimethylamino-2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6082,,AH -6083,CNc1cc(Cl)nc(N(C)C)n1,pKAH1,3.98,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-chloro-2-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6083,,AH -6084,CNc1nc(Cl)cc(N(C)C)n1,pKAH1,3.98,20,I 0.01,O5,Approximate,B101,,,"pyrimidine, 4-chloro-6-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6084,,AH -6085,CCCc1c(C)nc(Cl)nc1C,pKAH1,-0.34,20,,O6,Uncertain,B76,,,"pyrimidine, 2-chloro-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6085,,AH -6086,CC(C)c1c(O)ncnc1Cl,pKAH1,-0.91,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6086,,AH -6086,CC(C)c1c(O)ncnc1Cl,pKAH2,8.13,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6086,,AH -6087,Cc1c(O)ncnc1Cl,pKAH1,-1.11,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6087,,AH -6087,Cc1c(O)ncnc1Cl,pKAH2,7.79,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6087,,AH -6089,CNc1ncc(Cl)cn1,pKAH1,2.04,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 5-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6089,,AH -6092,N=c1ncc(-c2ccc(Cl)cc2)c[nH]1,pKAH1,10.45,20,"I=0.01, constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-chlorophenyl)-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6092,,AH -6094,Cn1cc(-c2ccc(Cl)cc2)cnc1=O,pKAH1,1.78,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-chlorophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6094,,AH -6095,Oc1ncc(-c2ccc(Cl)cc2)cn1,pKAH1,1.62,20,"C=10-4M, Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 5-p-chlorophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6095,,AH -6095,Oc1ncc(-c2ccc(Cl)cc2)cn1,pKAH2,8.57,20,"C=6x10-5M, I=0.01",O5,Approximate,B92,,,"pyrimidine, 5-p-chlorophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6095,,AH -6096,COc1ncc(-c2ccc(Cl)cc2)cn1,pKAH1,0.62,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-chlorophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6096,,AH -6097,CNc1ncc(-c2ccc(Cl)cc2)cn1,pKAH1,3.26,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-chlorophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6097,,AH -6098,CN=c1nc(C)c(C#N)c(C)n1C,pKAH1,9.37,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 5-cyano-1,2-dihydro-1,4,6-trimethyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6098,,AH -6099,Cc1ncc(C#N)c(N(C)C)n1,pKAH1,4.37,25,,E3bg,Uncertain,M18,,,"pyrimidine, 5-cyano-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6099,,AH -6100,CNc1nc(C)c(C#N)c(C)n1,pKAH1,1.69,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 5-cyano-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6100,,AH -6101,CNc1ncc(C#N)cn1,pKAH1,0.76,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 5-cyano-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6101,,AH -6102,CNc1ncnc(O)c1NCC#N,pKAH1,0.66,20,"Ho scale, aq. HCl solutions",O6,Approximate,B89,,,"pyrimidine, 5-cyanomethylamino-4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6102,,AH -6102,CNc1ncnc(O)c1NCC#N,pKAH2,9.92,20,C=0.0025M,E3bg,Approximate,B89,,,"pyrimidine, 5-cyanomethylamino-4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6102,,AH -6103,CN1C(=O)N(CCN2CCOCC2)C(=O)C(C)(C2=CCCCC2)C1=O,pKAH1,5.75,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-cyclohexenyl-hexahydro-3,5-dimethyl-1-(2-morpholinoethyl)-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6103,,AH -6104,c1cnc(NC2CCCCC2)nc1,pKAH1,4.04,20,I=0.01,O5,Approximate,B82,,,"pyrimidine, 2-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6104,,AH -6105,Nc1ccnc(N)n1,pKAH1,7.4,20,"C=5x10-5M, in aq. HCl solutions, Ho scale",O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6105,,AH -6105,Nc1ccnc(N)n1,pKAH2,-1.01,20,"C=5x10-5M, in aq. HCl solutions, Ho scale",O6,Uncertain,B26,,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6105,,AH -6106,Nc1cncnc1N,pKAH1,6.04,20,"C=6x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6106,,AH -6106,Nc1cncnc1N,pKAH2,-0.97,20,"C=6x10-5M, Ho scale",O6,Uncertain,B26,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6106,,AH -6107,Nc1ncc(C(=O)c2ccccc2)c(N)n1,pKAH1,4.63,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6107,,AH -6108,Nc1ncc(Cc2ccccc2)c(N)n1,pKAH1,7.27,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6108,,AH -6110,Cc1nc(N)nc(N)c1Cc1ccccc1,pKAH1,7.62,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-benzyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6110,,AH -6111,Nc1ncc(Br)c(N)n1,pKAH1,5.58,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2,4-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6111,,AH -6111,Nc1ncc(Br)c(N)n1,pKAH1,5.6,20,C=0.005M,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6111,,AH -6115,Nc1ncc(-c2ccccc2Br)c(N)n1,pKAH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(o-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6115,,AH -6116,NC(=O)c1cc(N)nc(N)n1,pKAH1,4.9,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6116,,AH -6117,Nc1ncc(C(=O)O)c(N)n1,pKAH1,2.94,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6117,,AH -6117,Nc1ncc(C(=O)O)c(N)n1,pKAH2,6.79,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6117,,AH -6118,Nc1ncnc(C(=O)O)c1N,pKAH1,1.49,20,Ho scale,O6,Approximate,C20,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6118,,AH -6118,Nc1ncnc(C(=O)O)c1N,pKAH2,7.19,20,I=0.01,O5,Approximate,C20,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6118,,AH -6118,Nc1ncnc(C(=O)O)c1N,pKAH1,1.35,20,I=0.01,O5,Approximate,R25,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6118,,AH -6118,Nc1ncnc(C(=O)O)c1N,pKAH2,7.79,20,I=0.01,O5,Approximate,R25,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6118,,AH -6119,Nc1ncc(Cl)c(N)n1,pKAH1,5.52,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6119,,AH -6120,Nc1cc(Cl)nc(N)n1,pKAH1,3.6,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6120,,AH -6121,Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1,pKAH1,4.58,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6121,,AH -6122,Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1,pKAH1,7.17,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6122,,AH -6123,CCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1,pKAH1,7.71,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6123,,AH -6124,Cc1nc(N)nc(N)c1Cc1ccc(Cl)cc1,pKAH1,7.58,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6124,,AH -6125,CCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1,pKAH1,7.71,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6125,,AH -6126,Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1,pKAH1,6.16,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6126,,AH -6127,Nc1ncc(-c2cccc(Cl)c2)c(N)n1,pKAH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(m-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6127,,AH -6128,Nc1ncc(-c2ccc(Cl)cc2)c(N)n1,pKAH1,6.79,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6128,,AH -6129,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,pKAH1,7.34,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6129,,AH -6129,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,pKB,8.4,,,E,,E25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6129,,B -6130,Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1,pKAH1,3.06,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6130,,AH -6130,Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1,pKAH2,10.80,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6130,,AH -6131,CC(C)Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1,pKAH1,7.39,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6131,,AH -6132,Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1,pKAH1,7.26,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6132,,AH -6133,CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,pKAH1,7.35,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6133,,AH -6134,Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1,pKAH1,5.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6134,,AH -6135,Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1,pKAH1,5.02,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-(p-chlorophenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6135,,AH -6136,CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1,pKAH1,6.27,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenylthio)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6136,,AH -6137,Nc1nc(C=Cc2ccccc2)nc(Cl)c1N,pKAH1,2.8,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4,5-diamino-6-chloro-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6137,,AH -6138,N#Cc1cnc(N)nc1N,pKAH1,3.75,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6138,,AH -6141,Cn1cc(N)c(N)nc1=N,pKAH1,13.66,20,,O7,Uncertain,B90,,,"pyrimidine, 4,5-diamino-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6141,,AH -6142,Cn1cnc(=N)c(N)c1N,pKAH1,12.11,20,,O7,Approximate,B90,,,"pyrimidine, 5,6-diamino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6142,,AH -6143,CNc1nc(N)[nH]c(=O)c1N,pKAH1,1.15,20,"C=2x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6143,,AH -6143,CNc1nc(N)[nH]c(=O)c1N,pKAH2,5.28,20,"C=1.6x10-5, as sulphate",O5,Uncertain,B20,,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6143,,AH -6143,CNc1nc(N)[nH]c(=O)c1N,pKAH3,10.89,20,"C=10-4M, rapid-reaction measurements",O5,Uncertain,B20,,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6143,,AH -6144,Cn1c(N)nc(=O)c([N+](=O)[O-])c1N,pKAH1,2.8,20,,O5,Uncertain,Z10,,,"pyrimidine, 2,4-diamino-3,6-dihydro-3-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6144,,AH -6145,Cn1cnc(=O)c(N)c1N,pKAH1,3.57,20,C=0.005M,E3bg,Approximate,B89,,,"pyrimidine, 4,5-diamino-3,6-dihydro-3-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6145,,AH -6146,Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O,pKAH1,2.25,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6146,,AH -6146,Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O,pKAH2,10.70,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6146,,AH -6147,Nc1nc(O)nc(O)c1N,pKAH1,4.56,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4,5-diamino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6147,,AH -6148,Cc1nc(N)nc(N)c1C,pKAH1,8.07,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6148,,AH -6149,Cc1nc(N)c(C)c(N)n1,pKAH1,7.08,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4,6-diamino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6149,,AH -6149,Cc1nc(N)c(C)c(N)n1,pKAH2,0.23,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4,6-diamino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6149,,AH -6150,CN(C)c1cc(N)nc(N)n1,pKAH1,7.21,20,In HCl solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6150,,AH -6150,CN(C)c1cc(N)nc(N)n1,pKAH2,0.68,20,In HCl solutions,O6,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6150,,AH -6152,CCOC(=O)c1cnc(N)nc1N,pKAH1,5.07,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6152,,AH -6153,CCOC(=O)c1ncnc(N)c1N,pKAH1,4.82,20,I=0.01,O5,Approximate,C20,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6153,,AH -6154,Nc1ncc(NC=O)c(N)n1,pKAH1,6.03,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6154,,AH -6155,Nc1cc(O)nc(N)n1,pKAH1,3.27,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6155,,AH -6155,Nc1cc(O)nc(N)n1,pKAH2,10.83,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6155,,AH -6156,Nc1cc(N)nc(O)n1,pKAH1,6.56,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6156,,AH -6157,Cc1c(N)nc(N)nc1O,pKAH1,3.64,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6157,,AH -6157,Cc1c(N)nc(N)nc1O,pKAH2,11.28,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6157,,AH -6158,Cc1c(N)nc(O)nc1N,pKAH1,6.66,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6158,,AH -6158,Cc1c(N)nc(O)nc1N,pKAH2,11.78,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6158,,AH -6159,CNc1nc(N)nc(O)c1N,pKAH1,1.15,20,Rapid-flow method,O6,Uncertain,B25,,,"pyrimidine, 2,5-diamino-6-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6159,,AH -6159,CNc1nc(N)nc(O)c1N,pKAH2,5.28,20,Rapid-flow method,O5,Uncertain,B25,,,"pyrimidine, 2,5-diamino-6-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6159,,AH -6159,CNc1nc(N)nc(O)c1N,pKAH3,10.89,20,Rapid-flow method,O5,Uncertain,B25,,,"pyrimidine, 2,5-diamino-6-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6159,,AH -6161,CCC(=O)Nc1c(N)nc(N)nc1O,pKAH1,2.62,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6161,,AH -6161,CCC(=O)Nc1c(N)nc(N)nc1O,pKAH2,10.18,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6161,,AH -6162,Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1,pKAH1,1.95,20,,O6,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6162,,AH -6162,Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1,pKAH2,9.8,20 (assumed),,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6162,,AH -6163,Cc1nc(N)nc(N)c1CC(C)C,pKAH1,8.06,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-isobutyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6163,,AH -6164,Nc1cc(S)nc(N)n1,pKAH1,1.73,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6164,,AH -6164,Nc1cc(S)nc(N)n1,pKAH2,10.19,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6164,,AH -6165,Nc1ncnc(S)c1N,pKAH1,2.27,,,E,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6165,,AH -6165,Nc1ncnc(S)c1N,pKAH2,9.36,,,E,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6165,,AH -6165,Nc1ncnc(S)c1N,pKAH1,2.17,,,O,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6165,,AH -6165,Nc1ncnc(S)c1N,pKAH2,9.33,,,O,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6165,,AH -6166,Nc1cc(N)nc(S)n1,pKAH1,5.02,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6166,,AH -6166,Nc1cc(N)nc(S)n1,pKAH2,10.53,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6166,,AH -6167,COc1cnc(N)nc1N,pKAH1,7.23,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6167,,AH -6168,COc1cc(N)nc(N)n1,pKAH1,5.48,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6168,,AH -6169,COC(=O)c1cc(N)nc(N)n1,pKAH1,5.32,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6169,,AH -6170,COc1ccc(Sc2cnc(N)nc2N)cc1,pKAH1,5.94,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-methoxyphenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6170,,AH -6171,Cc1cnc(N)nc1N,pKAH1,7.69,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6171,,AH -6172,Cc1cc(N)nc(N)n1,pKAH1,7.63,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6172,,AH -6173,CNc1cc(N)nc(N)n1,pKAH1,7.21,20,In HCl solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6173,,AH -6173,CNc1cc(N)nc(N)n1,pKAH2,1.05,20,In HCl solutions,O6,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6173,,AH -6175,Cc1nc(N)nc(N)c1Oc1ccccc1,pKAH1,6.47,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methyl-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6175,,AH -6176,Cc1nc(N)nc(N)c1-c1ccccc1,pKAH1,7.4,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6176,,AH -6177,Nc1cc(N2CCOCC2)nc(N)n1,pKAH1,6.73,20,In HCl solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6177,,AH -6177,Nc1cc(N2CCOCC2)nc(N)n1,pKAH2,-0.35,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4-diamino-6-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6177,,AH -6178,Nc1ncc([N+](=O)[O-])c(N)n1,pKAH1,2.58,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6178,,AH -6179,Nc1cnc(CCc2ccccc2)nc1N,pKAH1,6.6,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4,5-diamino-2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6179,,AH -6180,Nc1ncc(Oc2ccccc2)c(N)n1,pKAH1,6.26,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6180,,AH -6181,Nc1cc(Oc2ccccc2)nc(N)n1,pKAH1,4.8,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6181,,AH -6182,Nc1ncc(-c2ccccc2)c(N)n1,pKAH1,6.9,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6182,,AH -6183,Nc1cc(-c2ccccc2)nc(N)n1,pKAH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6183,,AH -6184,Nc1ncc(Nc2ccccc2)c(N)n1,pKAH1,6.79,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6184,,AH -6185,Nc1cc(S(=O)(=O)O)nc(N)n1,pKAH1,4.69,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6185,,AH -6186,Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1,pKAH1,3.25,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenyl-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6186,,AH -6187,Nc1cc(N2CCCCC2)nc(N)n1,pKAH1,7.2,20,In H2SO4 solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6187,,AH -6187,Nc1cc(N2CCCCC2)nc(N)n1,pKAH2,0.58,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6187,,AH -6187,Nc1cc(N2CCCCC2)nc(N)n1,pKAH2,0.85,20,In H2SO4 solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6187,,AH -6188,Nc1cc(N)nc(N2CCCCC2)n1,pKAH1,6.78,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 4,6-diamino-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6188,,AH -6188,Nc1cc(N)nc(N2CCCCC2)n1,pKAH2,0.86,20,In HCl solutions,O6,Approximate,R26,,,"pyrimidine, 4,6-diamino-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6188,,AH -6189,Cn1c(N)c(N)c(=O)n(C)c1=O,pKAH1,4.44,20,"C=2.5x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4,5-diamino-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6189,,AH -6190,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,pKAH1,7.12,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3',4',5'-trimethoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6190,,AH -6191,COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC,pKAH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3',4',5'-trimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6191,,AH -6194,CCN(CC)c1nc(C)cc(C)n1,pKAH1,5.73,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-diethylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6194,,AH -6195,CCNc1ncnc(O)c1N(CC)CC,pKAH1,4.70,20+2,,,,S58,,,"pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6195,,AH -6195,CCNc1ncnc(O)c1N(CC)CC,pKAH2,10.63,20+2,,,,S58,,,"pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6195,,AH -6197,CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,pKAH1,5.94,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5,5-diethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6197,,AH -6197,CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,pKAH2,8.40,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5,5-diethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6197,,AH -6198,Cc1nc(NN)c([N+](=O)[O-])c(NN)n1,pKAH1,4.4,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4,6-dihydrazino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6198,,AH -6199,O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1,pKAH1,5.56,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6199,,AH -6199,O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1,pKAH2,8.57,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6199,,AH -6200,Cc1cnc(=O)n(C)c1,pKAH1,2.57,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-1,5-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6200,,AH -6201,Cc1ccnc(=O)n1C,pKAH1,3.33,20,I=0.01,O5,Uncertain,B91,,,"pyrimidine, 1,2-dihydro-1,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6201,,AH -6202,Cc1cn(C)cnc1=O,pKAH1,2.44,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,4-dihydro-1,5-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6202,,AH -6203,Cc1cncn(C)c1=O,pKAH1,2.2,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,6-dihydro-1,5-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6203,,AH -6204,Cc1cc(C)n(O)c(=O)n1,pKAH1,2.85,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1,2-dihydro-1-hydroxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6204,,AH -6204,Cc1cc(C)n(O)c(=O)n1,pKAH2,6.1,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1,2-dihydro-1-hydroxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6204,,AH -6209,Cc1ccn(C)c(=N)n1,pKAH1,11.05,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6209,,AH -6210,Cc1ccnc(=N)n1C,pKAH1,10.86,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6210,,AH -6211,C#CCn1c(C)cc(C)nc1=N,pKAH1,10.36,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-4,6-dimethyl-1-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6211,,AH -6212,Cn1cc(I)cnc1=N,pKAH1,10.24,20,"""Practical' constant, I=0.1(NaCl)",O5,Approximate,P19,,,"pyrimidine, 1,2-dihydro-2-imino-5-iodo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6212,,AH -6213,COc1cnc(=N)n(C)c1,pKAH1,11.44,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-5-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6213,,AH -6214,COc1ccc(-c2cnc(=N)n(C)c2)cc1,pKAH1,10.88,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-5-(4-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6214,,AH -6215,CNc1ccn(C)c(=N)n1,pKAH1,13.14,20,,O7,Approximate,B101,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6215,,AH -6216,Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=N,pKAH1,10.05,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6216,,AH -6217,Cn1cc(-c2ccccc2)cnc1=N,pKAH1,10.75,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6217,,AH -6218,Cc1ccc(-c2cnc(=N)n(C)c2)cc1,pKAH1,10.82,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6218,,AH -6219,N=c1ncccn1Cc1ccc([N+](=O)[O-])cc1,pKAH1,9.59,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1,2-dihydro-2-imino-1-p-nitrobenzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6219,,AH -6220,CCCn1cccnc1=N,pKAH1,10.91,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1,2-dihydro-2-imino-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6220,,AH -6221,C#CCn1cccnc1=N,pKAH1,9.99,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6221,,AH -6222,Cc1nc(=N)n(C)c(C)c1-c1ccc([N+](=O)[O-])cc1,pKAH1,11.03,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6222,,AH -6223,Cc1nc(=N)n(C)c(C)c1-c1ccccc1,pKAH1,11.48,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6223,,AH -6224,CCCc1c(C)nc(=N)n(C)c1C,pKAH1,12.21,20,,O7,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6224,,AH -6225,CC#Cc1c(C)nc(=N)n(C)c1C,pKAH1,10.92,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6225,,AH -6226,C#CCc1c(C)nc(=N)n(C)c1C,pKAH1,11.50,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6226,,AH -6227,CC(C)Cn1cccnc1=O,pKAH1,2.70,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-1-isobutyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6227,,AH -6228,CC(C)n1cccnc1=O,pKAH1,2.88,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-1-isopropyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6228,,AH -6229,COn1c(C)cc(C)nc1=O,pKAH1,3.1,30,"I=0.1(NaCl), “mixed” constant",E3dg,Uncertain,Z11,,,"pyrimidine, 1,2-dihydro-1-methoxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6229,,AH -6230,COc1cc(=O)ncn1C,pKAH1,~-2.7,23+1,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K13,,,"pyrimidine, 1,4-dihydro-6-methoxy-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6230,,AH -6230,COc1cc(=O)ncn1C,pKAH1,-2.18,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B99,,,"pyrimidine, 1,4-dihydro-6-methoxy-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6230,,AH -6231,COc1cc(=O)n(C)cn1,pKAH1,-0.44,20,Ho scale,O6,Uncertain,B98,,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6231,,AH -6231,COc1cc(=O)n(C)cn1,pKAH1,-0.4,23+1,Ho scale,O6,Uncertain,K13,,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6231,,AH -6233,COc1ccc(-c2cnc(=O)n(C)c2)cc1,pKAH1,2.08,20,"C=2x10-4M, in HCl and chloroacetate buffers",O6,Approximate,B92,,,"pyrimidine, 1,2-dihydro-5-p-methoxyphenyl-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6233,,AH -6235,CNc1cc(=O)n(C)cn1,pKAH1,0.82,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B103,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6235,,AH -6236,CN=c1ncccn1C,pKAH1,11.69,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6236,,AH -6239,CSc1cc(=O)n(C)cn1,pKAH1,0.13,20,"Ho scale, aq. HCl solutions",O6,Approximate,B98,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylthio-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6239,,AH -6240,Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=O,pKAH1,1.53,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,2-dihydro-1-methyl-5-p-nitrophenyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6240,,AH -6241,Cn1cnc(=O)c(-c2ccc([N+](=O)[O-])cc2)c1,pKAH1,1.40,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,4-dihydro-1-methyl-5-p-nitrophenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6241,,AH -6242,Cn1cncc(-c2ccc([N+](=O)[O-])cc2)c1=O,pKAH1,1.25,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,6-dihydro-1-methyl-5-p-nitrophenyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6242,,AH -6243,Cn1cc(-c2ccccc2)cnc1=O,pKAH1,2.01,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6243,,AH -6244,Cn1cnc(=O)c(-c2ccccc2)c1,pKAH1,1.99,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6244,,AH -6245,Cn1cncc(-c2ccccc2)c1=O,pKAH1,1.50,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,6-dihydro-1-methyl-6-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6245,,AH -6246,Cc1ccc(-c2cnc(=O)n(C)c2)cc1,pKAH1,2.07,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6246,,AH -6247,CCCn1cccnc1=O,pKAH1,2.70,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-2-oxo-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6247,,AH -6248,Oc1cc(O)ncn1,pKAH1,-0.3,23+1,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K13,,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6248,,AH -6248,Oc1cc(O)ncn1,pKAH2,5.4,23+1,"In aq. H2SO4 solutions, Ho scale",O5,Uncertain,K13,,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6248,,AH -6248,Oc1cc(O)ncn1,pKAH1,-0.26,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B99,,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6248,,AH -6250,CC(C)c1c(O)ncnc1O,pKAH1,-0.59,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4,6-dihydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6250,,AH -6250,CC(C)c1c(O)ncnc1O,pKAH2,5.42,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4,6-dihydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6250,,AH -6251,Oc1cc(O)nc(S)n1,pKAH1,-6.71,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6251,,AH -6251,Oc1cc(O)nc(S)n1,pKAH2,-4.39,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6251,,AH -6251,Oc1cc(O)nc(S)n1,pKAH3,3.70,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6251,,AH -6251,Oc1cc(O)nc(S)n1,pKAH4,7.89,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6251,,AH -6252,Cc1nc(O)cc(O)n1,pKAH1,0.21,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B99,,,"pyrimidine, 4,6-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6252,,AH -6252,Cc1nc(O)cc(O)n1,pKAH2,6.35,20,C=0.005M,E3bg,Approximate,B99,,,"pyrimidine, 4,6-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6252,,AH -6253,Cc1c(O)ncnc1O,pKAH1,-0.51,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6253,,AH -6253,Cc1c(O)ncnc1O,pKAH2,6.03,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6253,,AH -6260,CCCc1nc(O)cc(O)n1,pKAH1,0.23,20,"Ho scale, aq. HCl solutions",O5,Uncertain,B99,,,"pyrimidine, 4,6-dihydroxy-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6260,,AH -6260,CCCc1nc(O)cc(O)n1,pKAH2,6.35,20,C=0.005M,E3bg,Approximate,B99,,,"pyrimidine, 4,6-dihydroxy-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6260,,AH -6261,Sc1cc(S)ncn1,pKAH1,-7.20,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6261,,AH -6261,Sc1cc(S)ncn1,pKAH2,-2.30,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6261,,AH -6261,Sc1cc(S)ncn1,pKAH3,3.60,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6261,,AH -6261,Sc1cc(S)ncn1,pKAH4,9.70,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6261,,AH -6262,COc1cc(OC)ncn1,pKAH1,1.5,23+1,"Ho scale, aq. HCl solutions",O6,Uncertain,K13,,,"pyrimidine, 4,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6262,,AH -6262,COc1cc(OC)ncn1,pKAH1,1.49,20,"Ho scale, aq. HCl solutions",O6,Approximate,B99,,,"pyrimidine, 4,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6262,,AH -6263,COc1cnc(C)nc1OC,pKAH1,4.11,25,,"E3bg, O",Uncertain,M18,,,"pyrimidine, 4,5-dimethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6263,,AH -6264,CN(C)c1ncccn1,pKAH1,4.15,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6264,,AH -6264,CN(C)c1ncccn1,pKAH1,3.87,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6264,,AH -6265,CN(C)c1ccncn1,pKAH1,6.37,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyrimidine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6265,,AH -6266,CN(C)c1cncnc1,pKAH1,2.96,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyrimidine, 5-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6266,,AH -6266,CN(C)c1cncnc1,pKAH1,2.96,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyrimidine, 5-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6266,,AH -6267,CN(C)c1nc(=N)ccn1C,pKAH1,13.51,20,,O7,Approximate,B101,,,"pyrimidine, 2-dimethylamino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6267,,AH -6268,CN=c1nc(N(C)C)ccn1C,pKAH1,13.85,20,,O7,Approximate,B101,,,"pyrimidine, 4-dimethylamino-1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6268,,AH -6269,CN(C)c1nccc(=O)n1C,pKAH1,3.46,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6269,,AH -6270,CN(C)c1ccnc(=O)n1C,pKAH1,6.02,20,C=0.005M,E3bg,Approximate,B102,,,"pyrimidine, 4-dimethylamino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6270,,AH -6274,Cc1cc(N(C)C)nc(C)n1,pKAH1,7.72,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-dimethylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6274,,AH -6275,CCOC(=O)c1cnc(C)nc1N(C)C,pKAH1,5.54,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-dimethylamino-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6275,,AH -6276,CCOc1nc(N(C)C)ncc1[N+](=O)[O-],pKAH1,1.25,20,,O6,Uncertain,B107,,,"pyrimidine, 2-dimethylamino-4-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6276,,AH -6278,CN(C)c1nccc(O)n1,pKAH1,3.65,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6278,,AH -6278,CN(C)c1nccc(O)n1,pKAH2,9.91,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6278,,AH -6279,CN(C)c1nccc(S)n1,pKAH1,2.17,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6279,,AH -6279,CN(C)c1nccc(S)n1,pKAH2,8.04,20 (assumed),C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6279,,AH -6280,CN(C)c1ccnc(S)n1,pKAH1,2.37,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6280,,AH -6280,CN(C)c1ccnc(S)n1,pKAH2,11.18,20,I=0.01,O5,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6280,,AH -6281,CN(C)c1cc(S)ncn1,pKAH1,-0.27,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6281,,AH -6281,CN(C)c1cc(S)ncn1,pKAH2,9.5,20,C=0.005M,E3bg,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6281,,AH -6282,COc1ccnc(N(C)C)n1,pKAH1,5.85,20,C=0.005M,E3bg,Approximate,B4,,,"pyrimidine, 2-dimethylamino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6282,,AH -6283,COc1nccc(N(C)C)n1,pKAH1,6.17,20,I=0.01,O5,Approximate,B93,,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6283,,AH -6283,COc1nccc(N(C)C)n1,pKAH1,6.17,,No details,,Uncertain,W12,,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6283,,AH -6284,Cc1nccc(N(C)C)n1,pKAH1,7.49,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6284,,AH -6285,CNc1ccnc(N(C)C)n1,pKAH1,8.08,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6285,,AH -6286,CNc1nc(N(C)C)ncc1[N+](=O)[O-],pKAH1,3.70,20,,O,Uncertain,P26,,,"pyrimidine, 2-dimethylamino-4-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6286,,AH -6287,CNc1ncnc(N(C)C)c1[N+](=O)[O-],pKAH1,2.85,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 4-dimethylamino-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6287,,AH -6288,CSc1ccnc(N(C)C)n1,pKAH1,5.02,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6288,,AH -6289,CSc1nccc(N(C)C)n1,pKAH1,5.71,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6289,,AH -6290,CSc1cc(N(C)C)ncn1,pKAH1,4.55,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6290,,AH -6291,CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1,pKAH1,11.26,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6291,,AH -6291,CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1,pKAH2,3.19,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6291,,AH -6292,COc1ncc(-c2ccc(N(C)C)cc2)cn1,pKAH1,4.31,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6292,,AH -6292,COc1ncc(-c2ccc(N(C)C)cc2)cn1,pKAH2,0.22,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6292,,AH -6293,CNc1ncc(-c2ccc(N(C)C)cc2)cn1,pKAH1,4.72,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6293,,AH -6293,CNc1ncc(-c2ccc(N(C)C)cc2)cn1,pKAH2,2.82,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6293,,AH -6294,CNc1cc(C)nc(C)n1,pKAH1,7.56,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2,6-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6294,,AH -6295,CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1,pKAH1,4.41,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6295,,AH -6296,CNc1nc(C)c(-c2ccccc2)c(C)n1,pKAH1,5.12,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6296,,AH -6297,CCCc1c(C)nc(NC)nc1C,pKAH1,5.58,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6297,,AH -6298,CC#Cc1c(C)nc(NC)nc1C,pKAH1,4.08,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6298,,AH -6299,C#CCc1c(C)nc(NC)nc1C,pKAH1,4.87,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6299,,AH -6300,CSc1cc(C)nc(C)n1,pKAH1,4.00,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 2,4-dimethyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6300,,AH -6301,CSc1nc(C)cc(C)n1,pKAH1,2.12,20,I=0.01,O6,Approximate,B85,,,"pyrimidine, 4,6-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6301,,AH -6302,CC(C)CCC(C)Nc1ncccn1,pKAH1,4.06,20,"C=5x10-5m, in formate and acetate buffers",O5,Approximate,B73,,,"pyrimidine, 2-(1,4-dimethylpentyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6302,,AH -6303,Cc1cc(NC(C)CCC(C)C)nc(C)n1,pKAH1,7.80,20,"C=2x10-5mg, in phosphate and TRIS buffers",O5,Uncertain,B73,,,"pyrimidine, 4-(1,4-dimethylpentyl)amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6303,,AH -6304,Cc1cc(C)nc(NC(C)CCC(C)C)n1,pKAH1,5.40,20,"C=4x10-5M, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 2-(1,4-dimethylpentyl)amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6304,,AH -6305,CCCNc1nc(C)cc(C)n1,pKAH1,5.14,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4,6-dimethyl-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6305,,AH -6306,C#CCNc1nc(C)cc(C)n1,pKAH1,4.37,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-(prop-2-ynylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6306,,AH -6307,Cc1cc(S(=O)(=O)O)nc(C)n1,pKAH1,1.62,20,"C=5x10-5M, as K+ salt, in aq. HCl solutions",O6,Approximate,B73,,,"pyrimidine, 2,6-dimethyl-4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6307,,AH -6309,c1ccc(C(Nc2ncccn2)c2ccccc2)cc1,pKAH1,3.01,20,"In chloroacetate and formate buffers, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 2-diphenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6309,,AH -6310,Cc1cc(C)nc(NC(c2ccccc2)c2ccccc2)n1,pKAH1,4.28,20,"C=2x10-5M, acetate and formate buffers, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 2-diphenylmethylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6310,,AH -6311,CCOc1ncccn1,pKAH1,1.27,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6311,,AH -6312,CCOC(=O)COn1c(C)cc(C)nc1=O,pKAH1,2.85,30,"I=0.1(NaCl) C=0.006M, ""mixed"" constant",E3dg,Approximate,Z11,,,"pyrimidine, 1-ethoxycarbonylmethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6312,,AH -6313,CCOC(=O)c1cnc(C)nc1OCC,pKAH1,2.70,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-ethoxy-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6313,,AH -6314,CCOc1ncc(C)cn1,pKAH1,1.75,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 2-ethoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6314,,AH -6315,CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O,pKAH1,5.04,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6315,,AH -6315,CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O,pKAH2,7.90,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6315,,AH -6316,CCCC(C)C1(CC)C(=O)N=C(S)N=C1O,pKAH1,-7.15,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 5-ethyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6316,,AH -6316,CCCC(C)C1(CC)C(=O)N=C(S)N=C1O,pKAH2,7.58,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 5-ethyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6316,,AH -6317,CCn1cc(C)c(O)nc1=O,pKAH1,0.67,not_stated,,O2,Uncertain,P8,,,"pyrimidine, 1-ethyl-1,2-dihydro-4-hydroxy-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6317,,AH -6318,CCn1ccc(O)nc1=O,pKAH1,0.45,not_stated,,O2,Uncertain,P8,,,"pyrimidine, 1-ethyl-1,2-dihydro-4-hydroxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6318,,AH -6319,CCn1cccnc1=NC,pKAH1,11.84,20,I=0.01,"O5, O7",Approximate,B79,,,"pyrimidine, 1-ethyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6319,,AH -6320,CCn1cc(C)cnc1=O,pKAH1,2.75,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-ethyl-1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6320,,AH -6321,CCn1c(C)ccnc1=O,pKAH1,3.42,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-ethyl-1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6321,,AH -6322,CCn1cccnc1=O,pKAH1,2.60,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-ethyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6322,,AH -6323,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O,pKAH1,5.90,20,C=0.01M,"E3bg, R3c",Uncertain,M14,,,"pyrimidine, 5-ethyl-hexahydro-1,3-di(2-morpholinoethyl)-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6323,,AH -6323,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O,pKAH2,4.91,20,C=0.01M,"E3bg, R3c",Uncertain,M14,,,"pyrimidine, 5-ethyl-hexahydro-1,3-di(2-morpholinoethyl)-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6323,,AH -6324,CCC1(c2ccccc2)C(=O)N(C)C(=O)N(CCN2CCOCC2)C1=O,pKAH1,5.74,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-hexahydro-1-(2-morpholinoethyl)-3-methyl-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6324,,AH -6325,CCN=c1ncccn1C,pKAH1,12.02,20,,O7,Approximate,B79,,,"pyrimidine, 2-ethylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6325,,AH -6326,CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,pKAH1,5.63,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6326,,AH -6326,CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,pKAH2,8.49,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6326,,AH -6327,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,pKAH1,5.44,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6327,,AH -6327,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,pKAH2,7.86,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6327,,AH -6329,CCSc1ncccn1,pKAH1,0.70,20,,O6,Approximate,B84,,,"pyrimidine, 2-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6329,,AH -6330,CCSc1ccncn1,pKAH1,2.60,20,,O5,Approximate,B84,,,"pyrimidine, 4-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6330,,AH -6331,Cn1cc(-c2ccc(F)cc2)cnc1=N,pKAH1,10.62,20,"I=0.01, ""practical"" constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-fluorophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6331,,AH -6332,CNc1ncc(-c2ccc(F)cc2)cn1,pKAH1,3.39,20,"I=0.01, ""practical"" constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-fluorophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6332,,AH -6333,CNc1ncnc(NC)c1NC=O,pKAH1,4.95,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 5-formamido-4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6333,,AH -6334,CNc1nc(SC)nc(NC)c1NC=O,pKAH1,4.12,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 5-formamido-4,6-bismethylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6334,,AH -6335,CNc1nc(C)nc(SC)c1NC=O,pKAH1,3.87,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-formamido-2-methyl-4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6335,,AH -6337,C1CNCNC1,pKAH1,9.75,20,,E3bg,Approximate,E23,,,"pyrimidine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6337,,AH -6338,CCCCCCNc1ncccn1,pKAH1,4.13,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 2-hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6338,,AH -6339,NNc1ncccn1,pKAH1,4.55,20,I=0.01,O5,Approximate,B82,,,"pyrimidine, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6339,,AH -6339,NNc1ncccn1,pKAH2,-0.46,20 (assumed),Ho scale,O6,Uncertain,B82,,,"pyrimidine, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6339,,AH -6340,COc1ncnc(NN)c1[N+](=O)[O-],pKAH1,2.72,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-hydrazino-6-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6340,,AH -6341,NNc1ncncc1[N+](=O)[O-],pKAH1,2.58,20,I=0.01,O5,Approximate,B51,,,"pyrimidine, 4-hydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6341,,AH -6342,Cc1cc(C)nc(O)n1,pKAH1,3.77,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6342,,AH -6342,Cc1cc(C)nc(O)n1,pKAH2,10.50,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6342,,AH -6342,Cc1cc(C)nc(O)n1,pKAH1,3.75,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6342,,AH -6342,Cc1cc(C)nc(O)n1,pKAH2,9.9,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6342,,AH -6343,Cc1cc(O)nc(C)n1,pKAH1,3.01,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6343,,AH -6343,Cc1cc(O)nc(C)n1,pKAH2,9.82,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6343,,AH -6344,CCCc1c(C)nc(O)nc1C,pKAH1,4.17,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6344,,AH -6344,CCCc1c(C)nc(O)nc1C,pKAH2,10.89,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6344,,AH -6345,CC#Cc1c(C)nc(O)nc1C,pKAH1,2.67,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6345,,AH -6345,CC#Cc1c(C)nc(O)nc1C,pKAH2,9.49,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6345,,AH -6346,C#CCc1c(C)nc(O)nc1C,pKAH1,3.51,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6346,,AH -6346,C#CCc1c(C)nc(O)nc1C,pKAH2,10.25,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6346,,AH -6348,OCCNc1ccnc(O)n1,pKAH1,4.64,not_stated,C=0.001M,E3bg,Uncertain,N3,,,"pyrimidine, 2-hydroxy-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6348,,AH -6349,CC(C)c1c(O)ncnc1S,pKAH1,-0.66,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6349,,AH -6349,CC(C)c1c(O)ncnc1S,pKAH2,5.1,20,I=0.01,O5,Uncertain,B100,,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6349,,AH -6349,CC(C)c1c(O)ncnc1S,pKAH3,12.30,20,I=0.01,O7,Uncertain,B100,,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6349,,AH -6350,Oc1ccnc(S)n1,pKAH1,-6.64,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6350,,AH -6350,Oc1ccnc(S)n1,pKAH2,-4.16,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6350,,AH -6350,Oc1ccnc(S)n1,pKAH3,7.65,21,In 4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6350,,AH -6351,Oc1cc(S)ncn1,pKAH2,4.33,20,I=0.01,O5,Approximate,B87,,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6351,,AH -6351,Oc1cc(S)ncn1,pKAH3,10.52,20,I=0.01,O5,Approximate,B87,,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6351,,AH -6351,Oc1cc(S)ncn1,pKAH1,-1.7,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6351,,AH -6352,Cc1c(O)ncnc1S,pKAH1,-1.16,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6352,,AH -6352,Cc1c(O)ncnc1S,pKAH2,4.97,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6352,,AH -6352,Cc1c(O)ncnc1S,pKAH3,11.74,20,I=0.01,O7,Uncertain,B100,,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6352,,AH -6353,CCCc1cc(O)nc(S)n1,pKAH1,-6.54,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6353,,AH -6353,CCCc1cc(O)nc(S)n1,pKAH2,-4.22,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6353,,AH -6353,CCCc1cc(O)nc(S)n1,pKAH3,8.25,21,In 4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6353,,AH -6354,COc1cc(O)ncn1,pKAH1,-0.1,23+1,I=0.01,O6,Uncertain,K13,,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6354,,AH -6354,COc1cc(O)ncn1,pKAH1,-0.22,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B99,,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6354,,AH -6354,COc1cc(O)ncn1,pKAH2,8.47,20,I=0.01,O5,Uncertain,B99,,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6354,,AH -6355,COc1ccc(-c2cnc(O)nc2)cc1,pKAH1,1.91,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6355,,AH -6355,COc1ccc(-c2cnc(O)nc2)cc1,pKAH2,8.86,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6355,,AH -6356,Cc1cncnc1O,pKAH1,2.29,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6356,,AH -6356,Cc1cncnc1O,pKAH2,9.17,20,I=0.01,O5,Uncertain,B91,,,"pyrimidine, 4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6356,,AH -6357,CSc1ncnc(O)c1C,pKAH1,-0.03,20,"Ho scale, aq. HCl solutions",O6,Approximate,B100,,,"pyrimidine, 4-hydroxy-5-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6357,,AH -6357,CSc1ncnc(O)c1C,pKAH2,9.12,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4-hydroxy-5-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6357,,AH -6358,CSc1cc(O)ncn1,pKAH1,-0.11,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B98,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6358,,AH -6358,CSc1cc(O)ncn1,pKAH2,8.52,20,I=0.01,O5,Approximate,B87,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6358,,AH -6358,CSc1cc(O)ncn1,pKAH(?),-7.03,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6358,,AH -6358,CSc1cc(O)ncn1,pKAH2,8.47,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6358,,AH -6359,O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1,pKAH1,1.42,20,"C=2x10-5M, in aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6359,,AH -6359,O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1,pKAH2,8.17,20,"C=3x10-5M, I=0.01",O5,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6359,,AH -6360,Oc1ccnc(N2CCCCC2)n1,pKAH1,3.57,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 4-hydroxy-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6360,,AH -6360,Oc1ccnc(N2CCCCC2)n1,pKAH2,9.49,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 4-hydroxy-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6360,,AH -6361,Cc1ccc(-c2cnc(O)nc2)cc1,pKAH1,1.96,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6361,,AH -6361,Cc1ccc(-c2cnc(O)nc2)cc1,pKAH2,8.74,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6361,,AH -6362,Cc1nc(O)nc(C)c1C,pKAH1,4.21,20,C=2.5x10M I=0.015,O5,Approximate,B73,,,"pyrimidine, 2-hydroxy-4,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6362,,AH -6362,Cc1nc(O)nc(C)c1C,pKAH2,10.85,20,C=2.5x10M I=0.015,O5,Approximate,B73,,,"pyrimidine, 2-hydroxy-4,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6362,,AH -6363,CNc1ncc(I)cn1,pKAH1,2.39,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 5-iodo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6363,,AH -6364,CC(C)COc1ncccn1,pKAH1,1.37,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-isobutoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6364,,AH -6365,Cc1cc(C)nc(NCC(C)C)n1,pKAH1,5.36,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-isobutylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6365,,AH -6366,Cc1cc(NCC(C)C)nc(C)n1,pKAH1,7.49,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-isobutylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6366,,AH -6367,CC(C)CCNc1ncccn1,pKAH1,4.14,20,C=3x10-4M. I=0.01,O5,Uncertain,B73,,,"pyrimidine, 2-isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6367,,AH -6368,Cc1cc(C)nc(NCCC(C)C)n1,pKAH1,5.37,20,"C=10-4M, in succinate buffers, I=0.01",O5,Approximate,B73,,,"pyrimidine, 2-isopentylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6368,,AH -6369,Cc1cc(NCCC(C)C)nc(C)n1,pKAH1,7.73,20,"C=6x10-5M, in phosphate and TRIS buffers, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 4-isopentylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6369,,AH -6370,CC(C)Oc1ncccn1,pKAH1,1.58,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6370,,AH -6371,Cc1nccc(OC(C)C)n1,pKAH1,4.46,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-isopropoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6371,,AH -6372,CC(C)Nc1ncccn1,pKAH1,4.03,20,C=0.005M,E3bg,Approximate,B88,,,"pyrimidine, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6372,,AH -6373,Cc1cc(C)nc(NC(C)C)n1,pKAH1,5.23,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-isopropylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6373,,AH -6374,CC(C)Sc1ncccn1,pKAH1,0.81,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-isopropylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6374,,AH -6375,Sc1ncccn1,pKAH1,-8.30,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6375,,AH -6375,Sc1ncccn1,pKAH2,1.40,21,No details,E,Uncertain,S50,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6375,,AH -6375,Sc1ncccn1,pKAH3,7.04,21,In 4% ethanol solution,O5,Uncertain,S50,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6375,,AH -6376,Sc1ccncn1,pKAH1,-6.63,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6376,,AH -6376,Sc1ccncn1,pKAH2,-0.75,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6376,,AH -6376,Sc1ccncn1,pKAH3,6.87,21,In 4% ethanol solution,O5,Uncertain,S50,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6376,,AH -6377,Cc1cc(S)nc(C)n1,pKAH1,1.80,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 4-mercapto-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6377,,AH -6377,Cc1cc(S)nc(C)n1,pKAH2,8.18,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 4-mercapto-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6377,,AH -6378,COc1cc(S)ncn1,pKAH1,-1.98,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 4-mercapto-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6378,,AH -6378,COc1cc(S)ncn1,pKAH2,7.51,20,C=0.005M,E3bg,Approximate,B98,,,"pyrimidine, 4-mercapto-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6378,,AH -6379,COc1ncnc(S)c1C,pKAH1,-1.59,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 4-mercapto-6-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6379,,AH -6379,COc1ncnc(S)c1C,pKAH2,7.90,20,C=0.0025M,E3bg,Approximate,B100,,,"pyrimidine, 4-mercapto-6-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6379,,AH -6380,CNc1cc(S)ncn1,pKAH1,-0.27,20,Ho scale,O6,Uncertain,B97,,,"pyrimidine, 4-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6380,,AH -6380,CNc1cc(S)ncn1,pKAH2,9.64,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6380,,AH -6381,COc1ncccn1,pKAH1,1.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6381,,AH -6382,COc1nc(C)cc(C)n1,pKAH1,2.70,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 2-methoxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6382,,AH -6383,COc1cc(C)nc(C)n1,pKAH1,4.71,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 4-methoxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6383,,AH -6384,COc1ccc(-c2cnc(OC)nc2)cc1,pKAH1,0.78,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-methoxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6384,,AH -6385,COc1ncc(C)cn1,pKAH1,1.67,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B91,,,"pyrimidine, 2-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6385,,AH -6386,COc1ccnc(C)n1,pKAH1,3.98,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6386,,AH -6387,COc1ncncc1C,pKAH1,3.57,20,I=0.01,O5,Uncertain,B91,,,"pyrimidine, 4-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6387,,AH -6388,CNc1ncc(OC)cn1,pKAH1,3.44,20,"C=10-4m, I=0.01",O5,Uncertain,B76a,,,"pyrimidine, 5-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6388,,AH -6389,COc1cc(SC)ncn1,pKAH1,1.62,20,"Ho scale, aq. HCl solutions",O6,Approximate,B98,,,"pyrimidine, 4-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6389,,AH -6391,COc1ncc(-c2ccccc2)cn1,pKAH1,0.79,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-methoxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6391,,AH -6392,COc1ncncc1-c1ccccc1,pKAH1,2.94,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 4-methoxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6392,,AH -6395,CNc1ncc(-c2ccc(OC)cc2)cn1,pKAH1,3.54,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-methoxyphenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6395,,AH -6396,COc1ccc(-c2cnc(SC)nc2)cc1,pKAH1,0.52,20,"C=5x10-5M, , in aq. HCl solutions, Ho scale",O6,Uncertain,B78,,,"pyrimidine, 5-p-methoxyphenyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6396,,AH -6397,COc1ncc(-c2ccc(C)cc2)cn1,pKAH1,0.77,20,,O6,Approximate,B92,,,"pyrimidine, 2-methoxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6397,,AH -6398,CNc1cc(SC)ncn1,pKAH1,4.42,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6398,,AH -6400,CNc1ncc(-c2ccccc2)cn1,pKAH1,3.42,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6400,,AH -6401,CNc1ncc(-c2ccc(C)cc2)cn1,pKAH1,3.59,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-methylamino-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6401,,AH -6402,CNc1nc(C)nc(NC)c1[N+](=O)[O-],pKAH1,3.38,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 2-methyl-4,6-bismethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6402,,AH -6403,CNc1nccc(C)n1,pKAH1,4.55,20,C=0.005M,E3bg,Approximate,B96,,,"pyrimidine, 4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6403,,AH -6404,Cc1ncc([N+](=O)[O-])cn1,pKAH1,1.49,20,"Ho scale, aq. HCl solutions",O6,Approximate,B49,,,"pyrimidine, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6404,,AH -6405,Cc1nccc(Oc2ccccc2)n1,pKAH1,3.17,25,No details,O,Uncertain,M18,,,"pyrimidine, 2-methyl-4-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6405,,AH -6406,CS(=O)c1cncnc1,pKAH1,0.42,20,"Ho scale, aq. HCl solutions",O6,Approximate,B82,,,"pyrimidine, 5-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6406,,AH -6407,CS(=O)(=O)c1cncnc1,pKAH1,0.97,20,"Ho scale, aq. HCl solutions",O6,Approximate,B82,,,"pyrimidine, 5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6407,,AH -6408,CSc1ncc([N+](=O)[O-])cn1,pKAH1,-2.65,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B85,,,"pyrimidine, 2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6408,,AH -6409,O=[N+]([O-])c1cncnc1,pKAH1,0.72,20,"Ho scale, aq. HCl solutions",O6,Approximate,B49,,,"pyrimidine, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6409,,AH -6410,O=[N+]([O-])c1ccc(CNc2ncccn2)cc1,pKAH1,3.00,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 2-p-nitrobenzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6410,,AH -6411,O=NCNc1ccncn1,pKAH1,1.62,20,C=10-4m,O6,Approximate,K3,,,"pyrimidine, 4-nitrosomethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6411,,AH -6412,CCCOc1ncccn1,pKAH1,1.34,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6412,,AH -6413,C#CCNc1ncccn1,pKAH1,2.85,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-(prop-2-ynylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6413,,AH -6414,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,pKAH1,1.40,20,,O,Uncertain,P26,,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosylamino)-2-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6414,,AH -6415,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,pKAH1,6.70,20,,O,Uncertain,P26,,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamino)-5-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6415,,AH -6416,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,pKAH1,1.40,20,,O,Uncertain,P26,,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamino)-2-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6416,,AH -6417,Nc1nc(N)c(N)c(N)n1,pKAH1,6.82,20,C=0.001M,E3bg,Uncertain,K29,,,"pyrimidine, 2,4,5,6-tetraamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6417,,AH -6418,OC1(O)CN=CNC1,pKAH1,10.03,20,,E3bg,Approximate,E22,,,"pyrimidine, 1,4,5,6-tetrahydro-5,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6418,,AH -6419,OC1CN=CNC1,pKAH1,10.9,25,"I=0.005, hydrolyses with t[1/2] ~10 mins",E3dg,Uncertain,S46,,,"pyrimidine, 1,4,5,6-tetrahydro-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6419,,AH -6420,CC1=NCC(O)CN1,pKAH1,11.4,25,"I=0.005, hydrolyses with t[1/2] ~2 hours",E3dg,Uncertain,S46,,,"pyrimidine, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6420,,AH -6422,CNC1=NCCC(=O)N1C,pKAH1,9.48,25,C=0.01M,E3bg,Approximate,M7,,,"pyrimidine, 3,4,5,6-tetrahydro-3-methyl-2-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6422,,AH -6423,Nc1cc(N)nc(N)n1,pKAH1,6.72,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6423,,AH -6423,Nc1cc(N)nc(N)n1,pKAH2,1.31,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6423,,AH -6423,Nc1cc(N)nc(N)n1,pKAH2,1.72,20,In H2SO4 solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6423,,AH -6423,Nc1cc(N)nc(N)n1,pKAH1,7.18,05,Not stated,"O5, O6",Uncertain,O4,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6423,,AH -6423,Nc1cc(N)nc(N)n1,pKAH2,1.07,05,Not stated,"O5, O6",Uncertain,O4,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6423,,AH -6425,Nc1nc(N)c(Cc2ccccc2)c(N)n1,pKAH1,6.55,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6425,,AH -6426,Nc1nc(N)c(Br)c(N)n1,pKAH1,5.17,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6426,,AH -6426,Nc1nc(N)c(Br)c(N)n1,pKAH2,-0.3,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6426,,AH -6427,Nc1nc(N)c(Cl)c(N)n1,pKAH1,5.15,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6427,,AH -6427,Nc1nc(N)c(Cl)c(N)n1,pKAH2,-0.35,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6427,,AH -6430,CCc1c(N)nc(N)nc1N,pKAH1,6.84,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6430,,AH -6430,CCc1c(N)nc(N)nc1N,pKAH2,1.55,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6430,,AH -6431,Nc1nc(N)c(NC=O)c(N)n1,pKAH1,5.73,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6431,,AH -6432,Nc1nc(N)c(C=O)c(N)n1,pKAH1,5.57,20,,O,Uncertain,K29,,,"pyrimidine, 2,4,6-triamino-5-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6432,,AH -6433,Nc1nc(N)c([N+](=O)[O-])c(N)n1,pKAH1,3.22,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6433,,AH -6435,Nc1nc(N)c(Sc2ccccc2)c(N)n1,pKAH1,5.66,20,In H2SO4 solutions,O5,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6435,,AH -6435,Nc1nc(N)c(Sc2ccccc2)c(N)n1,pKAH2,0.08,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6435,,AH -6435,Nc1nc(N)c(Sc2ccccc2)c(N)n1,pKAH2,0.49,20,In H2SO4 solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6435,,AH -6436,Oc1nc(O)c(CCN2CCOCC2)c(O)n1,pKAH1,~1,20,C=0.01M,E3bg,Uncertain,M14,,,"pyrimidine, 2,4,6-trihydroxy-5-(2-morpholinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6436,,AH -6436,Oc1nc(O)c(CCN2CCOCC2)c(O)n1,pKAH2,8.37,20 (assumed),C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 2,4,6-trihydroxy-5-(2-morpholinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6436,,AH -6438,Cc1nc(C)c(C)c(S(=O)(=O)O)n1,pKAH1,2.33,20,"C=x10-5M, as K+ salt, in HCl and chloroacetate buffers, I=0.01","O5, O6",Approximate,B73,,,"pyrimidine, 2,4,5-trimethyl-6-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6438,,AH -6439,CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1,pKAH1,-0.12,20,,O6,Uncertain,P35,,,"pyrimidine, 2,4,5-trisacetamido-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6439,,AH -6439,CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1,pKAH2,7.65,20 (assumed),,O5,Uncertain,P35,,,"pyrimidine, 2,4,5-trisacetamido-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6439,,AH -6440,CNc1ncnc(NC)c1NC,pKAH1,5.96,20,,O5,Approximate,B90,,,"pyrimidine, 4,5,6-trismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6440,,AH -6441,CN1C(=N)[Se]C(c2ccccc2)C1=O,pKAH1,4.22,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6441,,AH -6442,CN=C1[Se]C(c2ccccc2)C(=O)N1C,pKAH1,3.68,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazolidine, 3-methyl-2-methylimino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6442,,AH -6443,CN1C(=O)C(c2ccccc2)[Se]C1=Nc1ccccc1,pKAH1,0.38,not_stated,"C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol",O6,Uncertain,G13,,,"selenazolidine, 3-methyl-4-oxo-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6443,,AH -6444,O=C1NC(=Nc2ccccc2)[Se]C1c1ccccc1,pKAH1,0.77,not_stated,"C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol",O6,Uncertain,G13,,,"selenazolidine, 4-oxo-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6444,,AH -6445,NC1=NC(=O)C(c2ccccc2)[Se]1,pKAH1,1.88,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazoline, 2-amino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6445,,AH -6446,CN(C)C1=NC(=O)C(c2ccccc2)[Se]1,pKAH1,1.40,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazoline, 2-dimethylamino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6446,,AH -6447,CNC1=NC(=O)C(c2ccccc2)[Se]1,pKAH1,1.71,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazoline, 2-methylamino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6447,,AH -6448,O=C1N=C(NCc2ccccc2)[Se]C1c1ccccc1,pKAH1,0.66,not_stated,"C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol",O6,Uncertain,G13,,,"selenazoline, 4-oxo-5-phenyl-2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6448,,AH -6449,O=C(O)C1CSCCO1,pKAH2,8.49,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,"4-Thiamorpholine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6449,,AH -6451,c1ccc(NC2=NCCCS2)cc1,pKAH1,8.49,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Thiazine, 5,6-dihydro-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6451,,AH -6452,CN1CCCSC1=Nc1ccccc1,pKAH1,7.86,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Thiazine, 2,3,5,6-tetrahydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6452,,AH -6453,c1cscn1,pKAH1,2.518,25,C=0.005M,E3bg,Reliable,P38,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6453,,AH -6453,c1cscn1,pKAH1,2.497,30,C=0.005M,E3bg,Reliable,P38,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6453,,AH -6453,c1cscn1,pKAH1,2.55,25,C=0.005M,E3bg,Approximate,G25,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6453,,AH -6453,c1cscn1,pKAH1,2.52,25,C=0.005M,E3bg,Approximate,C9,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6453,,AH -6454,Nc1nccs1,pKAH1,5.322,25,,E3bg,Reliable,P38,,,"thiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6454,,AH -6455,CC(C)(C)c1nccs1,pKAH1,3.150,25,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6455,,AH -6455,CC(C)(C)c1nccs1,pKAH1,3.00,25,,E3bg,Approximate,G25,,,"thiazole, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6455,,AH -6456,CC(C)(C)c1cscn1,pKAH1,3.056,25,,E3bg,Reliable,P38,,,"thiazole, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6456,,AH -6456,CC(C)(C)c1cscn1,pKAH1,3.04,25,,E3bg,Approximate,G25,,,"thiazole, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6456,,AH -6457,CC1CN=C(C(C)(C)C)S1,pKAH1,5.092,20,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6457,,AH -6457,CC1CN=C(C(C)(C)C)S1,pKAH1,5.027,25,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6457,,AH -6457,CC1CN=C(C(C)(C)C)S1,pKAH1,4.937,30,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6457,,AH -6458,Cc1csc(C(=O)O)n1,pKAH1,1.20,25,C=0.01M,E3bg,Uncertain,H1,,,"thiazole, 2-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6458,,AH -6458,Cc1csc(C(=O)O)n1,pKAH2,3.18,25,C=0.01M,E3bg,Uncertain,H1,,,"thiazole, 2-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6458,,AH -6459,CCC1=NC(CC)CS1,pKAH1,5.357,25,,E3bg,Reliable,P38,,,"thiazole, 2,4-diethyl-4,5-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6459,,AH -6460,CCC1=NCC(C)S1,pKAH1,5.312,20,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6460,,AH -6460,CCC1=NCC(C)S1,pKAH1,5.231,25,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6460,,AH -6460,CCC1=NCC(C)S1,pKAH1,5.163,30,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6460,,AH -6461,CC1=NCC(C)S1,pKAH1,5.321,20,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6461,,AH -6461,CC1=NCC(C)S1,pKAH1,5.256,25,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6461,,AH -6461,CC1=NCC(C)S1,pKAH1,5.191,30,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6461,,AH -6462,CC1CN=C(C(C)C)S1,pKAH1,5.222,20,,E3bg,Approximate,P38,,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6462,,AH -6462,CC1CN=C(C(C)C)S1,pKAH1,5.164,25,,E3bg,Approximate,P38,,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6462,,AH -6462,CC1CN=C(C(C)C)S1,pKAH1,5.087,30,,E3bg,Approximate,P38,,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6462,,AH -6463,Cc1csc(C)n1,pKAH1,3.92,25,,E3bg,Approximate,P38,,,"thiazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6463,,AH -6463,Cc1csc(C)n1,pKAH1,3.98,25,,E3bg,Approximate,G25,,,"thiazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6463,,AH -6464,Cc1cnc(C)s1,pKAH1,3.91,25,,E3bg,Approximate,G25,,,"thiazole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6464,,AH -6465,Cc1ncsc1C,pKAH1,3.73,25,,E3bg,Approximate,G25,,,"thiazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6465,,AH -6466,CSc1nc(C)c(C)s1,pKAH1,3.10,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 4,5-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6466,,AH -6467,CCOC(=O)c1scnc1C,pKAH1,1.69,25,C=0.01M,E3bg,Approximate,H1,,,"thiazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6467,,AH -6468,CCc1nccs1,pKAH1,3.372,25,,E3bg,Approximate,P38,,,"thiazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6468,,AH -6469,CCc1cscn1,pKAH1,3.204,25,,E3bg,Reliable,P38,,,"thiazole, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6469,,AH -6470,CCC1CSC(C(C)C)=N1,pKAH1,5.276,25,,E3bg,Reliable,P38,,,"thiazole, 4-ethyl-4,5-dihydro-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6470,,AH -6471,CCC1CSC(C)=N1,pKAH1,5.301,25,,E3bg,Reliable,P38,,,"thiazole, 4-ethyl-4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6471,,AH -6472,CC(C)Cc1nccs1,pKAH1,3.377,25,,E3bg,Reliable,P38,,,"thiazole, 2-isobutyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6472,,AH -6473,CC(C)c1nccs1,pKAH1,3.283,25,,E3bg,Reliable,P38,,,"thiazole, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6473,,AH -6474,Cc1nccs1,pKAH1,3.43,25,,E3bg,Approximate,P38,,,"thiazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6474,,AH -6474,Cc1nccs1,pKAH1,3.40,25,,E3bg,Approximate,G25,,,"thiazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6474,,AH -6475,Cc1cscn1,pKAH1,3.150,25,C=0.005M,E3bg,Reliable,P38,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6475,,AH -6475,Cc1cscn1,pKAH1,3.16,25,C=0.005M,E3bg,Approximate,G25,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6475,,AH -6475,Cc1cscn1,pKAH1,3.07,25,C=0.01M,E3bg,Approximate,H44,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6475,,AH -6475,Cc1cscn1,pKAH1,3.15,25,C=0.005M,E3bg,Approximate,C36,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6475,,AH -6476,Cc1cncs1,pKAH1,3.115,25,C=0.005M,E3bg,Reliable,P38,,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6476,,AH -6476,Cc1cncs1,pKAH1,3.03,25,C=0.005M,E3bg,Approximate,G25,,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6476,,AH -6476,Cc1cncs1,pKAH1,3.10,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6476,,AH -6477,CSc1nc(C)cs1,pKAH1,2.50,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6477,,AH -6478,CSc1ncc(C)s1,pKAH1,2.55,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 5-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6478,,AH -6479,CSc1nccs1,pKAH1,1.92,25,C=0.005M,E3bg,Uncertain,C9,,,"thiazole, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6479,,AH -6480,CC(C)(C)Cc1nccs1,pKAH1,3.37,25,,E3bg,Approximate,P38,,,"thiazole, 2-neopentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6480,,AH -6481,CCCc1nccs1,pKAH1,3.353,25,,E3bg,Reliable,P38,,,"thiazole, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6481,,AH -6482,c1ccc(-c2nccs2)nc1,pKAH1,2.17,25,"I=0.01, C=0.003M, concentration constant",E3bg,Approximate,E11,,,"thiazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6482,,AH -6483,c1ccc(-c2cscn2)nc1,pKAH1,4.105,25,"I=0.01, C=0.003M, concentration constant",E3bg,Approximate,E11,,,"thiazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6483,,AH -6484,Cc1nc(C)c(C)s1,pKAH1,4.55,25,,E3bg,Approximate,G25,,,"thiazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6484,,AH -6485,O=C(O)C1CSCN1,pKAH1,1.68,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6485,,AH -6485,O=C(O)C1CSCN1,pKAH2,6.41,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6485,,AH -6485,O=C(O)C1CSCN1,pKAH1,1.65,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6485,,AH -6485,O=C(O)C1CSCN1,pKAH2,6.08,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6485,,AH -6486,CC1(C)SCNC1C(=O)O,pKAH1,1.59,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6486,,AH -6486,CC1(C)SCNC1C(=O)O,pKAH2,6.34,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6486,,AH -6486,CC1(C)SCNC1C(=O)O,pKAH1,1.58,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6486,,AH -6486,CC1(C)SCNC1C(=O)O,pKAH2,5.98,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6486,,AH -6487,CN1C(=N)SC(c2ccccc2)C1=O,pKAH1,4.07,21,I=0.25,O,Uncertain,N4,,,"thiazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6487,,AH -6488,COC(=O)C1CSCN1,pKAH1,4.29,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6488,,AH -6488,COC(=O)C1CSCN1,pKAH1,3.84,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6488,,AH -6489,CN1CCSC1=Nc1ccccc1,pKAH1,6.84,21,I=0.11,O,Uncertain,N4,,,"thiazolidine, 3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6489,,AH -6497,Nc1nc(-c2ccccc2)no1,pKAH1,-0.25,not_stated,"C=5x10-5M, aq. HCl solutions",O6,Uncertain,N5,,,"1,2,4-Oxadiazole, 5-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6497,,AH -6498,Cn1c(-c2ccccc2)noc1=N,pKAH1,5.95,not_stated,"C=7x10-5M, I not stated",O5,Uncertain,N5,,,"1,2,4-Oxadiazole, 4,5-dihydro-5-imino-4-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6498,,AH -6499,CN=c1onc(-c2ccccc2)n1C,pKAH1,6.43,not_stated,"C=7x10-5M, I not stated",O5,Uncertain,N5,,,"1,2,4-Oxadiazole, 4,5-dihydro-4-methyl-5-methylimino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6499,,AH -6500,CN(C)c1nc(-c2ccccc2)no1,pKAH1,-0.25,not_stated,"C=3x10-5M, aq. HCl solutions",O6,Uncertain,N5,,,"1,2,4-Oxadiazole, 5-dimethylamino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6500,,AH -6501,CNc1nc(-c2ccccc2)no1,pKAH1,-0.21,not_stated,"C=5x10-5m, aq. HCl solutions",O6,Uncertain,N5,,,"1,2,4-Oxadiazole, 5-methylamino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6501,,AH -6502,Cn1ncoc1=Nc1ccccc1,pKAH1,4.12,20,C=10-4M. 1% methanol,O,Uncertain,G12,,,"1,3,4-Oxadiazole, 2,3-dihydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6502,,AH -6503,Cn1nc(-c2ccccc2)oc1=Nc1ccccc1,pKAH1,4.08,20,C=5x10-5M,O,Uncertain,N6,,,"1,3,4-Oxadiazole, 2,3-dihydro-3-methyl-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6503,,AH -6504,c1ccc(Nc2nnco2)cc1,pKAH1,0.63,20,"C=10-4M, 1% methanol",O,Uncertain,G12,,,"1,3,4-Oxadiazole, 2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6504,,AH -6505,c1ccc(CNc2nnco2)cc1,pKAH1,1.26,20,"C=10-4M, 1% methanol",O,Uncertain,G12,,,"1,3,4-Oxadiazole, 2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6505,,AH -6506,c1ccc(Nc2nnc(-c3ccccc3)o2)cc1,pKAH1,1.00,20,"C=10-5M, 1% methanol",O,Uncertain,N6,,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6506,,AH -6506,c1ccc(Nc2nnc(-c3ccccc3)o2)cc1,pKAH2,11.90,20,"C=10-5M, 1% methanol",O,Uncertain,N6,,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6506,,AH -6507,c1ccc(CNc2nnc(-c3ccccc3)o2)cc1,pKAH1,1.33,20,C=10-5M,O,Uncertain,N6,,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6507,,AH -6508,CCN(CC)c1nnc(-c2ccccc2)s1,pKAH1,3.1,,"C=5x10-5M, in acetate buffers",O5,Uncertain,T10,,,"1,3,4-Thiadiazole, 2-diethylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6508,,AH -6509,Cn1nc(S)sc1=O,pKAH1,-5.3,,"Ho scale, aq.H2SO4 solutions; other pK values at -1.40",O6,Uncertain,S52,,,"1,3,4-Thiadiazole, 4,5-dihydro-2-mercapto-4-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6509,,AH -6510,O=c1sc(S)nn1-c1ccccc1,pKAH1,-6.5,,Ho scale; aq. H2SO4 solutions; other pK value at -1.59,O6,Uncertain,S52,,,"1,3,4-Thiadiazole, 4,5-dihydro-2-mercapto-5-oxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6510,,AH -6511,Cn1ncsc1=Nc1ccccc1,pKAH1,4.56,22,"C=10-4M, 1% methanol, I=0.25(NaCl)",O,Uncertain,M11,,,"1,3,4-Thiadiazole, 2,3-dihydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6511,,AH -6512,Cn1nc(-c2ccccc2)sc1=Nc1ccccc1,pKAH1,4.14,20,C=10-5,O,Uncertain,M10,,,"1,3,4-Thiadiazole, 2,3-dihydro-3-methyl-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6512,,AH -6513,Sc1nnc(S)s1,pKAH1,-5.4,,"Ho scale, aq. H2SO4 solutions; other pK values at -1.36, 7.53",O6,Uncertain,S52,,,"1,3,4-Thiadiazole, 2,5-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6513,,AH -6514,c1ccc(Nc2nncs2)cc1,pKAH1,1.76,22,"C=5x10-5M, 1% methanol, I=0.25(NaCl)",O,Uncertain,M11,,,"1,3,4-Thiadiazole, 2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6514,,AH -6515,c1ccc(CNc2nncs2)cc1,pKAH1,2.24,22,"C=10-4M, 1% methanol, I=0.25(NaCl)",O,Uncertain,M11,,,"1,3,4-Thiadiazole, 2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6515,,AH -6516,c1ccc(Nc2nnc(-c3ccccc3)s2)cc1,pKAH1,1.79,20,"C=10-5M, 1% methanol",O,Uncertain,M10,,,"1,3,4-Thiadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6516,,AH -6516,c1ccc(Nc2nnc(-c3ccccc3)s2)cc1,pKAH2,12.76,20,"C=10-5M, 1% methanol",O,Uncertain,M10,,,"1,3,4-Thiadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6516,,AH -6517,c1ccc(CNc2nnc(-c3ccccc3)s2)cc1,pKAH1,2.10,20,C=2x10-5M,O,Uncertain,M10,,,"1,3,4-Thiadiazole, 2-phenyl-5-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6517,,AH -6518,Nc1nccnn1,pKAH1,4.1,not_stated,,O5,Uncertain,H39,,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6518,,AH -6519,Cc1nnc(N)nc1C,pKAH1,3.7,not_stated,,O5,Uncertain,H39,,,"1,2,4-Triazine, 3-amino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6519,,AH -6520,NNc1nc(=O)c(Cc2ccccc2)n[nH]1,pKAH1,2.82,25,C=10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 6-benzyl-3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6520,,AH -6520,NNc1nc(=O)c(Cc2ccccc2)n[nH]1,pKAH2,8.80,25,C=10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 6-benzyl-3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6520,,AH -6521,Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1,pKAH1,6.47,20,,O5,Approximate,R25,,,"1,2,4-Triazine, 3,5-diamino-6-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6521,,AH -6522,Nc1nnc(-c2ccc(Cl)cc2)c(N)n1,pKAH1,6.07,20,,O5,Approximate,R25,,,"1,2,4-Triazine, 3,5-diamino-6-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6522,,AH -6523,Cc1n[nH]c(NN)nc1=O,pKAH1,2.81,25,C=10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6523,,AH -6523,Cc1n[nH]c(NN)nc1=O,pKAH2,8.94,25 (assumed),C=10-2M,E3bg,Approximate,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6523,,AH -6524,NNc1nc(=O)cn[nH]1,pKAH1,2.73,25,C=1.5x10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6524,,AH -6524,NNc1nc(=O)cn[nH]1,pKAH2,8.40,25,C=1.5x10-2M,E3bg,Approximate,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6524,,AH -6525,Nc1ncncn1,pKAH1,2.9,not_stated,In aq. HCl solutions,O6,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6525,,AH -6526,Nc1nc(O)nc(O)n1,pKAH1,1.8,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6526,,AH -6526,Nc1nc(O)nc(O)n1,pKAH2,6.9,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6526,,AH -6526,Nc1nc(O)nc(O)n1,pKAH3,13.5,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6526,,AH -6527,Nc1nc(S)nc(S)n1,pKAH1,3.6,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6527,,AH -6527,Nc1nc(S)nc(S)n1,pKAH2,8.2,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6527,,AH -6528,Cc1nc(N)nc(O)n1,pKAH1,3.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6528,,AH -6528,Cc1nc(N)nc(O)n1,pKAH2,9.2,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6528,,AH -6529,Nc1nc(O)nc(-c2ccccc2)n1,pKAH1,3.0,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6529,,AH -6529,Nc1nc(O)nc(-c2ccccc2)n1,pKAH2,8.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6529,,AH -6530,CCN(CC)c1nc(OC)nc(N(CC)CC)n1,pKAH1,4.76,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(diethylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6530,,AH -6531,CCNc1nc(NCC)nc(OC)n1,pKAH1,4.15,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(ethylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6531,,AH -6532,COc1nc(NC(C)C)nc(NC(C)C)n1,pKAH1,4.28,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(isopropylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6532,,AH -6533,CSc1nc(NC(C)C)nc(NC(C)C)n1,pKAH1,4.05,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(isopropylamino)-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6533,,AH -6534,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,pKAH1,1.85,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-chloro-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6534,,AH -6535,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,pKAH1,1.85,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-chloro-4-diethylamino-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6535,,AH -6536,Nc1ncnc(N)n1,pKAH1,3.91,20,"Authors suggest that the value of 5.88 reported by J.R. Dudley, J. Am. Chem. Soc., 73, 3007 (1951) is typographical error",O5,Approximate,R25,,,"1,3,5-Triazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6536,,AH -6537,Nc1nc(N)nc(CC(=O)O)n1,pKAH1,4.4,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6537,,AH -6538,Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1,pKAH1,3.97,20,,O5,Approximate,R25,,,"1,3,5-Triazine, 2,4-diamino-6-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6538,,AH -6539,N#CNc1nc(N)nc(N)n1,pKAH1,6.7,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-cyanoamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6539,,AH -6539,N#CNc1nc(N)nc(N)n1,pKAH2,1.1,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-cyanoamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6539,,AH -6541,Nc1nc(N)nc(CO)n1,pKAH1,4.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6541,,AH -6542,Nc1nc(N)nc(O)n1,pKAH1,~-2,not_stated,,"O5, O6",Very uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6542,,AH -6542,Nc1nc(N)nc(O)n1,pKAH2,4.5,not_stated (assumed),,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6542,,AH -6542,Nc1nc(N)nc(O)n1,pKAH3,9.4,not_stated (assumed),,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6542,,AH -6543,Nc1nc(N)nc(S)n1,pKAH1,3.6,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6543,,AH -6543,Nc1nc(N)nc(S)n1,pKAH2,8.2,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6543,,AH -6544,Cc1nc(N)nc(N)n1,pKAH1,4.6,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6544,,AH -6545,CNc1nc(N)nc(N)n1,pKAH1,5.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6545,,AH -6546,Nc1nc(N)nc(Oc2ccccc2)n1,pKAH1,2.8,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6546,,AH -6547,CCCOc1nc(N)nc(N)n1,pKAH1,3.7,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6547,,AH -6548,N#CSc1nc(N)nc(N)n1,pKAH1,3.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6548,,AH -6548,N#CSc1nc(N)nc(N)n1,pKAH2,8.5,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6548,,AH -6549,CCNc1nc(OC)nc(N(CC)CC)n1,pKAH1,4.51,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-ethylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6549,,AH -6550,CCN(CC)c1nc(O)nc(NC(C)C)n1,pKAH1,5.32,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-hydroxy-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6550,,AH -6550,CCN(CC)c1nc(O)nc(NC(C)C)n1,pKAH2,~11,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-hydroxy-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6550,,AH -6551,CCN(CC)c1nc(NC(C)C)nc(OC)n1,pKAH1,4.54,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-isopropylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6551,,AH -6552,CCN(CC)c1nc(NC(C)C)nc(SC)n1,pKAH1,4.43,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-isopropylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6552,,AH -6553,CCNc1nc(NC(C)C)nc(OC)n1,pKAH1,4.20,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-ethylamino-4-isopropylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6553,,AH -6554,CC(C)Nc1nc(O)nc(NC(C)C)n1,pKAH1,5.20,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-hydroxy-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6554,,AH -6554,CC(C)Nc1nc(O)nc(NC(C)C)n1,pKAH2,~11,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-hydroxy-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6554,,AH -6555,CNc1nc(NC(C)C)nc(OC)n1,pKAH1,4.15,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-isopropylamino-4-methoxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6555,,AH -6557,CC(=O)NCc1nnn(Cc2ccccc2)c1N,pKAH1,1.00,20,"C=4x10-5M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 5-acetamidomethyl-4-amino-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6557,,AH -6558,NCc1nnn(Cc2ccccc2)c1N,pKAH1,8.85,20,C=0.005M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6558,,AH -6558,NCc1nnn(Cc2ccccc2)c1N,pKAH2,-0.45,20,"C=4x10-5M, in aq. HCl solutions",O6,Uncertain,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6558,,AH -6559,Cn1nnc(N)c1CN,pKAH1,7.65,20,C=0.01M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6559,,AH -6559,Cn1nnc(N)c1CN,pKAH2,1.00,20,"C=10-4M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6559,,AH -6560,Nc1cnnn1Cc1ccccc1,pKAH1,1.78,20,"C=6x10-5M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 4-amino-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6560,,AH -6561,NC(=O)c1[nH]nnc1N,pKAH1,-0.23,20,C=0.002M,O6,Uncertain,A23,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6561,,AH -6561,NC(=O)c1[nH]nnc1N,pKAH2,7.81,20,C=0.002M,E3bg,Approximate,A23,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6561,,AH -6562,Cn1nnc(N)c1C(N)=O,pKAH1,0.69,20,,O6,Approximate,A23,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6562,,AH -6563,Cn1nc(N)c(C(N)=O)n1,pKAH1,0.10,20,,O6,Approximate,A7,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6563,,AH -6564,Cn1nc(N)c(C(=O)O)n1,pKAH1,-0.28,20,,O6,Uncertain,A7,,,"1,2,3-Triazole, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6564,,AH -6564,Cn1nc(N)c(C(=O)O)n1,pKAH2,3.81,20,,O5,Approximate,A7,,,"1,2,3-Triazole, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6564,,AH -6565,Cn1nc(N)c(C#N)n1,pKAH1,-1.35,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,A11,,,"1,2,3-Triazole, 4-amino-5-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6565,,AH -6567,Cn1nncc1N,pKAH1,2.27,20,"C=10-4M, in HCl and chloroacetic acid buffers",O5,Approximate,A9,,,"1,2,3-Triazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6567,,AH -6568,Cn1cc(Br)nn1,pKAH1,-1.67,20,"C=10-4M, aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 4-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6568,,AH -6569,Cn1nncc1Br,pKAH1,-0.47,20,"C=10-4M, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6569,,AH -6570,CN(C)C=Nc1nnn(C)c1C#N,pKAH1,3.51,20,C=0.01M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6570,,AH -6571,CN(C)C=Nc1nn(C)nc1C#N,pKAH1,3.68,20,C=0.01M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6571,,AH -6572,CN(C)C=Nc1c(C#N)nnn1C,pKAH1,0.59,20,"C=4x10-5M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6572,,AH -6574,O=Cc1c[nH]nn1,pKAH1,-0.10,20,"C=10-4M, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6574,,AH -6574,O=Cc1c[nH]nn1,pKAH2,6.63,20,"C=10-4M, I=0.01",O5,Approximate,B18,,,"1,2,3-Triazole, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6574,,AH -6575,Cn1cc(C=O)nn1,pKAH1,-0.59,20,"C=10-4M, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 4-formyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6575,,AH -6576,CNC(=N)Nc1nn(C)nc1C(=O)NC,pKAH1,7.97,20,"C=3x10-5M, I=0.01",O5,Approximate,T3,,,"1,2,3-Triazole, 2-methyl-4-methylcarbamoyl-5-(3-methylguanidino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6576,,AH -6577,c1nc[nH]n1,pKAH1,2.27,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6577,,AH -6577,c1nc[nH]n1,pKAH2,10.26,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6577,,AH -6577,c1nc[nH]n1,pKAH1,2.45,not_stated,C=0.01M,"E, g",Uncertain,H22,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6577,,AH -6577,c1nc[nH]n1,pKAH2,10.04,not_stated,C=0.01M,"E, g",Uncertain,H22,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6577,,AH -6577,c1nc[nH]n1,pKB,11.02,,C=0.01M,,,B2,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6577,,B -6579,Nn1cnnc1,pKB,10.77,,,,,B2,,,"1,2,4-Triazole, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6579,,B -6583,CCc1nnc(CC)n1N,pKB,9.87,,,,,B2,,,"1,2,4-Triazole, 4-amino-3,5-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6583,,B -6584,Cc1nnc(C)n1N,pKB,10.34,,,,,B2,,,"1,2,4-Triazole, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6584,,B -6585,CCCc1nnc(CCC)n1N,pKB,9.70,,,,,B2,,,"1,2,4-Triazole, 4-amino-3,5-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6585,,B -6586,Cc1nc(N)n[nH]1,pKB,9.32,,,,,B2,,,"1,2,4-Triazole, 3-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6586,,B -6587,Cn1ncnc1N,pKAH1,4.29,20,C=0.01M,E3bg,Approximate,B18,,,"1,2,4-Triazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6587,,AH -6587,Cn1ncnc1N,pKB,9.80,,C=0.01M,,,B81,,,"1,2,4-Triazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6587,,B -6588,Cn1cnnc1N,pKAH1,5.38,20,"C=0.002M, I=0.01",O5,Approximate,B18,,,"1,2,4-Triazole, 5-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6588,,AH -6589,Nc1n[nH]c(-c2ccccc2)n1,pKB,10.07,,,,,B2,,,"1,2,4-Triazole, 3-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6589,,B -6590,Nc1n[nH]c(N)n1,pKAH1,4.43,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6590,,AH -6590,Nc1n[nH]c(N)n1,pKAH2,12.12,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6590,,AH -6595,CCc1nc[nH]n1,pKAH1,3.20,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6595,,AH -6595,CCc1nc[nH]n1,pKAH2,10.69,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6595,,AH -6596,Cn1cncn1,pKB,10.80,,,,,B2,,,"1,2,4-Triazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6596,,B -6597,Cc1nc[nH]n1,pKAH1,3.28,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6597,,AH -6597,Cc1nc[nH]n1,pKAH2,10.73,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6597,,AH -6597,Cc1nc[nH]n1,pKB,10.32,,C=0.01M,,,B2,,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6597,,B -6598,Cn1cnnc1,pKB,10.60,,,,,B2,,,"1,2,4-Triazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6598,,B -6599,c1ccc(-c2nc[nH]n2)cc1,pKAH1,2.05,20,C=0.005M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6599,,AH -6599,c1ccc(-c2nc[nH]n2)cc1,pKAH2,9.59,20,C=0.005M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6599,,AH -6600,Cn1nnnc1N1CCCCC1,pKAH1,0.00,20,"C=3x10-5M, Ho scale",O6,Approximate,B18,,,"tetrazole, 1-methyl-5-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6600,,AH -6601,C1CC2CCC1CNC2,pKAH1,10.57,25,,E3b,Uncertain,H13,,,3-Azabicyclo[3.2.2]nonane,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6601,,AH -6602,CN1CC2CCC(CC2)C1,pKAH1,10.24,30,,E3b,Uncertain,H13,,,"3-Azabicyclo[3.2.2]nonane, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6602,,AH -6603,Nc1cccc(-c2cc(=O)c3ccccc3o2)c1,pKAH1,3.56,25,Extrapolation from results in aq. in 20% EtOH,O5,Uncertain,T25a,,,"flavone, 3'-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6603,,AH -6603,Nc1cccc(-c2cc(=O)c3ccccc3o2)c1,pKAH2,-1.7,25 (assumed),pK2 in 20% EtOh,O5,Uncertain,T25a,,,"flavone, 3'-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6603,,AH -6604,Nc1ccc(-c2cc(=O)c3ccccc3o2)cc1,pKAH1,2.66,25,Extrapolation from results in aq. in 20% EtOH,O5,Uncertain,T25a,,,"flavone, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6604,,AH -6604,Nc1ccc(-c2cc(=O)c3ccccc3o2)cc1,pKAH2,-1.37,25 (assumed),pK2 in 20% EtOh,O5,Uncertain,T25a,,,"flavone, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6604,,AH -6605,c1ccc2[nH]ccc2c1,pKAH1,-3.5,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6605,,AH -6605,c1ccc2[nH]ccc2c1,pKAH1,-3.62,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6605,,AH -6605,c1ccc2[nH]ccc2c1,pKAH1,-2.47,20,"Ho scale, corrected for effect",O6,Uncertain,G28,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6605,,AH -6605,c1ccc2[nH]ccc2c1,pKAH1,-2.46,20,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6605,,AH -6606,NCCc1c[nH]c2ccccc12,pKAH1,-6.31,not_stated,"HI scale, in aq. H2SO4 solutions, protonation on indole ring",O6,Uncertain,A47,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6606,,AH -6608,CC(C)(C)c1c[nH]c2ccccc12,pKAH1,-3.84,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6608,,AH -6609,O=C(O)Cc1c[nH]c2ccccc12,pKAH1,-6.13,not_stated,"Hi scale, in aq. H2SO4 solutions, protonation on indole ring",O6,Uncertain,A47,,,"indole, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6609,,AH -6610,CCc1cn(CC)c2ccccc12,pKAH1,-2.2,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 1,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6610,,AH -6610,CCc1cn(CC)c2ccccc12,pKAH1,-3.43,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 1,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6610,,AH -6611,Cc1cc2ccccc2n1C,pKAH1,0.30,25,"In aq. H2SO4, HCl, and HClO4 solutions",O6,Uncertain,H37,,,"indole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6611,,AH -6612,Cc1cn(C)c2ccccc12,pKAH1,-3.3,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6612,,AH -6612,Cc1cn(C)c2ccccc12,pKAH1,-3.37,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6612,,AH -6612,Cc1cn(C)c2ccccc12,pKAH1,-3.77,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6612,,AH -6613,Cc1[nH]c2ccccc2c1C,pKAH1,-1.49,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6613,,AH -6613,Cc1[nH]c2ccccc2c1C,pKAH1,-1.44,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6613,,AH -6613,Cc1[nH]c2ccccc2c1C,pKAH1,-1.34,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6613,,AH -6614,Cc1ccc2[nH]c(C)cc2c1,pKAH1,0.26,25,In aq. HCl and HClO4 solutions,O6,Uncertain,H37,,,"indole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6614,,AH -6615,Cc1cc2cc([N+](=O)[O-])ccc2n1C,pKAH1,-2.94,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1,2-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6615,,AH -6616,CCCc1c(C)[nH]c2ccc(C)cc12,pKAH1,-1.03,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2,5-dimethyl-3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6616,,AH -6617,CCn1ccc2ccccc21,pKAH1,-2.30,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6617,,AH -6618,CCc1cc2ccccc2[nH]1,pKAH1,-0.41,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6618,,AH -6618a,CCc1c[nH]c2ccccc12,pKAH1,-4.25,25,In aq. H2SO4 solutions -,O6,Uncertain,H37,,,"indole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6618a,,AH -6619,Cn1ccc2ccccc21,pKAH1,-2.32,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6619,,AH -6619,Cn1ccc2ccccc21,pKAH1,-2.3,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6619,,AH -6620,Cc1cc2ccccc2[nH]1,pKAH1,-0.28,25,In aq. HCl and HClO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6620,,AH -6621,Cc1c[nH]c2ccccc12,pKAH1,-4.55,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6621,,AH -6622,Cc1ccc2[nH]ccc2c1,pKAH1,-3.3,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6622,,AH -6622,Cc1ccc2[nH]ccc2c1,pKAH1,-2.03,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6622,,AH -6623,Cc1cc2cc([N+](=O)[O-])ccc2[nH]1,pKAH1,-3.58,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6623,,AH -6623,Cc1cc2cc([N+](=O)[O-])ccc2[nH]1,pKAH1,-3.70,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6623,,AH -6624,CCCc1c(C)[nH]c2ccccc12,pKAH1,-1.40,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6624,,AH -6625,O=[N+]([O-])c1ccc2[nH]ccc2c1,pKAH1,-7.4,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6625,,AH -6625,O=[N+]([O-])c1ccc2[nH]ccc2c1,pKAH1,-4.49,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6625,,AH -6625,O=[N+]([O-])c1ccc2[nH]ccc2c1,pKAH1,-4.61,20,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6625,,AH -6626,O=[N+]([O-])c1ccc2cc[nH]c2c1,pKAH1,-6.9,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6626,,AH -6626,O=[N+]([O-])c1ccc2cc[nH]c2c1,pKAH1,-4.05,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6626,,AH -6627,CCCc1c[nH]c2ccccc12,pKAH1,-4.34,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6627,,AH -6628,Cc1c(C)n(C)c2ccccc12,pKAH1,-0.66,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6628,,AH -6629,O=C(O)Cc1c[nH]c2ccccc12,pKAH1,-6.13,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,Indole-3-acetic-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp6629,,AH -6629,O=C(O)Cc1c[nH]c2ccccc12,pKAH1,-5.76,20,"Ho scale, scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,Indole-3-acetic-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp6629,,AH -6630,Cn1cc(CC(=O)O)c2ccccc21,pKAH1,-4.6,25,HI scale in aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole-3-acetic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6630,,AH -6630,Cn1cc(CC(=O)O)c2ccccc21,pKAH1,-4.27,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole-3-acetic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6630,,AH -6631,c1ccn2cccc2c1,pKAH1,3.94,20,C=8x10-5M; I=0.01,O5,Approximate,A41,,,Indolizine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6631,,AH -6632,CC(C)(C)c1cc2ccccn2c1,pKAH1,5.60,20,C=6x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6632,,AH -6633,Cc1cn2ccccc2c1C,pKAH1,7.32,20,C=5x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6633,,AH -6634,Cc1cc2ccccn2c1C,pKAH1,5.43,20,C=3x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6634,,AH -6635,Cc1cc2cccc(C)n2c1,pKAH1,6.83,20,C=5x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6635,,AH -6636,Cc1cc2ccccn2c1,pKAH1,5.87,20,C=4x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6636,,AH -6637,Cc1cccc2ccc(C)n12,pKAH1,6.44,20,C=6x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6637,,AH -6638,Cc1ccn2c(C)ccc2c1,pKAH1,5.34,20,C=3x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6638,,AH -6639,Cc1ccc2ccccn12,pKAH1,3.85,20,C=3x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6639,,AH -6640,Cc1cccc2cccn12,pKAH1,5.04,20,C=5x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6640,,AH -6641,Cc1ccc2cccn2c1,pKAH1,4.81,20,C=8x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6641,,AH -6642,Cc1ccn2cccc2c1,pKAH1,5.41,20,C=8x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6642,,AH -6643,Cc1c(C)c2ccccn2c1C,pKAH1,6.67,20,C=7x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 1,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6643,,AH -6646,c1ccc2cnccc2c1,pKAH1,5.40,25,C=0.005 to 0.025M,"O1, R4",Approximate,F5,,,Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6646,,AH -6647,C1CCC2CNCCC2C1,pKAH1(trans),11.32,20,C=0.1M,E3bg,Approximate,A42,,,"isoquinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6647,,AH -6647,C1CCC2CNCCC2C1,pKAH1(cis),11.35,20,C=0.1M,E3bg,Approximate,A42,,,"isoquinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6647,,AH -6648,CS(=O)c1nccc2ccccc12,pKAH1,0.90,20,"C=3x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,B23,,,"isoquinoline, 1-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6648,,AH -6649,CS(=O)(=O)c1nccc2ccccc12,pKAH1,-0.83,20,"C=3x10-5M, Ho scale",O6,Uncertain,B22,,,"isoquinoline, 1-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6649,,AH -6649b,C1=Cc2ncccc2C1,pKAH1,5.7,not_stated,,E,Uncertain,R6a,,,5H-1-Pyrindine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6649b,,AH -6650,CC(=O)c1ccc(O)c2ncccc12,pKAH1,4.56,25,,E,,L10,,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6650,,AH -6650,CC(=O)c1ccc(O)c2ncccc12,pKAH2,8.20,25,,E,,L10,,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6650,,AH -6650,CC(=O)c1ccc(O)c2ncccc12,pKAH1,4.21,25,,O,,L10,,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6650,,AH -6651,COc1cc(NCCCC(C)N)c2ncccc2c1,pKB1,3.7,,,E,,E25,,,"quinoline, 8-[(4-amino-4-methylbutyl)amino]-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6651,,B -6651,COc1cc(NCCCC(C)N)c2ncccc2c1,pKB2,10.7,,,E,,E25,,,"quinoline, 8-[(4-amino-4-methylbutyl)amino]-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6651,,B -6652,Oc1ccc(Br)c2cccnc12,pKAH1,3.67,25,I=0.004 to 0.10,O5,Approximate,C7,,,"quinoline, 5-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6652,,AH -6652,Oc1ccc(Br)c2cccnc12,pKAH2,9.02,25,I=0.004 to 0.10,O5,Approximate,C7,,,"quinoline, 5-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6652,,AH -6653,Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,pKAH1,3.32,25,,E3bg,Approximate,F14,,,"quinoline, 7-bromo-8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6653,,AH -6653,Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,pKAH2,7.96,25,,E3bg,Approximate,F14,,,"quinoline, 7-bromo-8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6653,,AH -6654,Sc1ccc(Br)c2cccnc12,pKAH1,1.43,,,,,B10,,,"quinoline, 5-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6654,,AH -6654,Sc1ccc(Br)c2cccnc12,pKAH2,7.30,,,,,B10,,,"quinoline, 5-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6654,,AH -6655,Sc1cc(Br)cc2cccnc12,pKAH1,2.22,,,O,,B8,,,"quinoline, 6-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6655,,AH -6655,Sc1cc(Br)cc2cccnc12,pKAH2,5.73,,,O,,B8,,,"quinoline, 6-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6655,,AH -6656,CSc1cccc2cc(Br)cnc12,pKAH1,2.44,,,,,B10,,,"quinoline, 3-bromo-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6656,,AH -6657,CSc1ccc(Br)c2cccnc12,pKAH1,2.25,,,,,B10,,,"quinoline, 5-bromo-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6657,,AH -6658,Oc1ccc(Cl)c2cccnc12,pKAH1,3.56,25,I=0.004 to 0.500,O5,Approximate,C7,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6658,,AH -6658,Oc1ccc(Cl)c2cccnc12,pKAH2,9.34,25,I=0.004 to 0.500,O5,Approximate,C7,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6658,,AH -6659,Sc1ccc(Cl)c2cccnc12,pKAH1,1.47,,,O,,B9,,,"quinoline, 5-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6659,,AH -6659,Sc1ccc(Cl)c2cccnc12,pKAH2,7.34,,,O,,B9,,,"quinoline, 5-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6659,,AH -6660,Sc1cc(Cl)cc2cccnc12,pKAH1,2.23,,,,,B5,,,"quinoline, 6-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6660,,AH -6660,Sc1cc(Cl)cc2cccnc12,pKAH2,5.87,,,,,B5,,,"quinoline, 6-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6660,,AH -6662,C1CCC2NCCCC2C1,pKAH1(trans),11.29,20,C=0.1M,E3bg,Approximate,A42,,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6662,,AH -6662,C1CCC2NCCCC2C1,pKAH1(cis),11.29,20,C=0.1M,E3bg,Approximate,A42,,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6662,,AH -6668,Oc1c(Br)cc(Br)c2cccnc12,pKAH1,5.84,,,O,,A32,,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6668,,AH -6668,Oc1c(Br)cc(Br)c2cccnc12,pKAH2,9.56,,,O,,A32,,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6668,,AH -6669,CN(C)c1ccc2ccccc2n1,pKAH1,7.58,20,C=3x10-5M. I=0.01,O5,Approximate,B20,,,"quinoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6669,,AH -6669,CN(C)c1ccc2ccccc2n1,pKAH2,-7.1,20,C=4x10-5M. in aq. H2SO4 solutions,O6,Uncertain,B20,,,"quinoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6669,,AH -6670,CN(C)c1ccnc2ccccc12,pKAH1,8.39,25,extrapolation from results in ethanol-water mixtures,E3bg,Approximate,C34,,,"quinoline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6670,,AH -6670,CN(C)c1ccnc2ccccc12,pKAH1,8.36,25,extrapolation from results in ethanol-water mixtures,O5,Approximate,C34,,,"quinoline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6670,,AH -6671,CSc1cccc2c(C)cc(C)nc12,pKAH1,4.88,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 2,4-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6671,,AH -6672,CSc1cc(C)cc2c(C)ccnc12,pKAH1,4.54,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 4,6-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6672,,AH -6673,Fc1ccc(S)c2ncccc12,pKAH1,1.97,,I=0.01,"E,O",,B6,,,"quinoline, 5-fluoro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6673,,AH -6673,Fc1ccc(S)c2ncccc12,pKAH2,7.44,,I=0.01,"E,O",,B6,,,"quinoline, 5-fluoro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6673,,AH -6675,NNc1ccc2ccccc2n1,pKAH1,7.82,20,,O5,Uncertain,A15,,,"quinoline, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6675,,AH -6675,NNc1ccc2ccccc2n1,pKAH2,2.0,20,,O6,Uncertain,A15,,,"quinoline, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6675,,AH -6676,NNc1cnc2ccccc2c1,pKAH1,4.85,20,,O5,Approximate,A15,,,"quinoline, 3-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6676,,AH -6676,NNc1cnc2ccccc2c1,pKAH2,2.47,20,,O5,Approximate,A15,,,"quinoline, 3-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6676,,AH -6677,NNc1ccnc2ccccc12,pKAH1,8.85,20,,O5,Approximate,A15,,,"quinoline, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6677,,AH -6677,NNc1ccnc2ccccc12,pKAH2,0.8,20,,O6,Uncertain,A15,,,"quinoline, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6677,,AH -6678,NNc1cccc2ncccc12,pKAH1,5.36,20,,O5,Uncertain,A15,,,"quinoline, 5-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6678,,AH -6678,NNc1cccc2ncccc12,pKAH2,3.50,20,,O5,Uncertain,A15,,,"quinoline, 5-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6678,,AH -6679,NNc1ccc2ncccc2c1,pKAH1,5.5,20,,O5,Uncertain,A15,,,"quinoline, 6-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6679,,AH -6679,NNc1ccc2ncccc2c1,pKAH2,3.53,20,,O5,Uncertain,A15,,,"quinoline, 6-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6679,,AH -6680,NNc1ccc2cccnc2c1,pKAH1,6.71,20,,O5,Approximate,A15,,,"quinoline, 7-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6680,,AH -6680,NNc1ccc2cccnc2c1,pKAH2,2.8,20,,O5,Uncertain,A15,,,"quinoline, 7-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6680,,AH -6681,NNc1cccc2cccnc12,pKAH1,5.27,20,,O5,Approximate,A15,,,"quinoline, 8-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6681,,AH -6681,NNc1cccc2cccnc12,pKAH2,1.3,20,,O6,Uncertain,A15,,,"quinoline, 8-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6681,,AH -6682,Cc1cc(NN)nc2ccccc12,pKAH1,8.35,22+2,I=0.1(KCl),E3bg,Uncertain,F1,,,"quinoline, 2-hydrazino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6682,,AH -6682,Cc1cc(NN)nc2ccccc12,pKAH2,2.8,22+2,I=0.1(KCl),E3bg,Uncertain,F1,,,"quinoline, 2-hydrazino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6682,,AH -6683,Oc1ccc(I)c2cccnc12,pKAH1,3.48,25,I=0.004 to 0.450,O5,Approximate,C7,,,"quinoline, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6683,,AH -6683,Oc1ccc(I)c2cccnc12,pKAH2,8.65,25,I=0.004 to 0.450,O5,Approximate,C7,,,"quinoline, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6683,,AH -6684,Cc1ccc2c(N=O)ccc(O)c2n1,pKAH1,3.14,25,,,,A29,,,"quinoline, 8-hydroxy-2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6684,,AH -6684,Cc1ccc2c(N=O)ccc(O)c2n1,pKAH2,7.48,25,,,,A29,,,"quinoline, 8-hydroxy-2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6684,,AH -6685,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,pKAH1,4.73,25,,E3bg,Approximate,F14,,,"quinoline, 8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6685,,AH -6685,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,pKAH2,8.99,25,,E3bg,Approximate,F14,,,"quinoline, 8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6685,,AH -6687,O=Nc1ccc(O)c2ncccc12,pKAH1,2.26,25,,,,A29,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6687,,AH -6687,O=Nc1ccc(O)c2ncccc12,pKAH2,7.60,25,,,,A29,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6687,,AH -6688,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,pKAH1,0.4,28,C=5x10=5M in aq. HCl solutions,O6,Uncertain,F14,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6688,,AH -6688,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,pKAH2,5.62,25,C=5x10=5M in aq. HCl solutions,E3bg,Approximate,F14,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6688,,AH -6689,O=S(=O)(O)c1cccc2ncc(O)cc12,pKAH1,4.09,25,,E3bg,Approximate,F14,,,"quinoline, 3-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6689,,AH -6689,O=S(=O)(O)c1cccc2ncc(O)cc12,pKAH2,8.66,25,,E3bg,Approximate,F14,,,"quinoline, 3-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6689,,AH -6691,Sc1ccc(I)c2cccnc12,pKAH1,1.34,,,O,,B11,,,"quinoline, 5-iodo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6691,,AH -6691,Sc1ccc(I)c2cccnc12,pKAH2,7.48,,,O,,B11,,,"quinoline, 5-iodo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6691,,AH -6692,Sc1cccc2cccnc12,pKAH1,2.16,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. -using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6692,,AH -6692,Sc1cccc2cccnc12,pKAH2,8.38,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. -using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6692,,AH -6692,Sc1cccc2cccnc12,pKAH1,2.02,20,I=0.01,O5,Approximate,B7,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6692,,AH -6692,Sc1cccc2cccnc12,pKAH2,8.48,20,I=0.01,O5,Approximate,B7,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6692,,AH -6692,Sc1cccc2cccnc12,pKAH2,8.45,20,C=0.01M,E3bg,Approximate,B7,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6692,,AH -6692,Sc1cccc2cccnc12,pKAH1,2.0,25+1,I=0.1(NaClO4),"O5, O6",Uncertain,S21,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6692,,AH -6692,Sc1cccc2cccnc12,pKAH2,8.40,25+1,I=0.1(NaClO4),"O5, O6",Uncertain,S21,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6692,,AH -6692,Sc1cccc2cccnc12,pKAH1,2.11,20,I=0.1(NaClO4),O,,B14,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6692,,AH -6693,Cc1cc(C)c2cccc(S)c2n1,pKAH1,2.24,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6693,,AH -6693,Cc1cc(C)c2cccc(S)c2n1,pKAH2,10.05,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6693,,AH -6694,Cc1cc(S)c2nccc(C)c2c1,pKAH1,2.30,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6694,,AH -6694,Cc1cc(S)c2nccc(C)c2c1,pKAH2,9.30,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6694,,AH -6695,Cc1ccc2cccc(S)c2n1,pKAH1,2.28,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6695,,AH -6695,Cc1ccc2cccc(S)c2n1,pKAH2,9.06,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6695,,AH -6696,Cc1ccnc2c(S)cccc12,pKAH1,2.07,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6696,,AH -6696,Cc1ccnc2c(S)cccc12,pKAH2,9.15,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6696,,AH -6697,Cc1cc(S)c2ncccc2c1,pKAH1,2.11,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6697,,AH -6697,Cc1cc(S)c2ncccc2c1,pKAH2,8.49,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6697,,AH -6698,Cc1ccc2cccnc2c1S,pKAH1,2.25,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6698,,AH -6698,Cc1ccc2cccnc2c1S,pKAH2,9.27,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6698,,AH -6699,Sc1cccc2ccc(-c3ccccc3)nc12,pKAH1,1.28,25,"I=0.1, ""mixed"" constants, 1.6% CH3OH, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6699,,AH -6699,Sc1cccc2ccc(-c3ccccc3)nc12,pKAH2,7.87,25,"I=0.1, ""mixed"" constants, 1.6% CH3OH, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6699,,AH -6700,O=S(=O)(O)c1ccc(S)c2ncccc12,pKAH1,0.92,,,O,,B4,,,"quinoline, 8-mercapto-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6700,,AH -6700,O=S(=O)(O)c1ccc(S)c2ncccc12,pKAH2,1.07,,,O,,B4,,,"quinoline, 8-mercapto-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6700,,AH -6700,O=S(=O)(O)c1ccc(S)c2ncccc12,pKAH3,7.63,,,O,,B4,,,"quinoline, 8-mercapto-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6700,,AH -6701,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,pKAH1,0.7,28,"C=5x10-5M, in aq. HCl solutions",O6,Uncertain,F14,,,"quinoline, 2-methyl-8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6701,,AH -6701,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,pKAH2,6.24,25,"C=5x10-5M, in aq. HCl solutions",E3bg,Approximate,F14,,,"quinoline, 2-methyl-8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6701,,AH -6702,CSc1cccc2ccc(C)nc12,pKAH1,4.08,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 2-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6702,,AH -6703,CSc1cccc2c(C)ccnc12,pKAH1,4.27,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 4-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6703,,AH -6704,CSc1cc(C)cc2cccnc12,pKAH1,3.86,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 6-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6704,,AH -6705,CSc1c(C)ccc2cccnc12,pKAH1,5.57,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 7-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6705,,AH -6706,C[Se]c1cccc2cccnc12,pKAH1,3.26,25+1,I=0.1(NaClO4),O5,Uncertain,S21,,,"quinoline, 8-methylseleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6706,,AH -6707,CS(=O)c1ccc2ccccc2n1,pKAH1,-0.27,20,C=1.5x10-5M. Ho scale,O6,Uncertain,B23,,,"quinoline, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6707,,AH -6708,CS(=O)c1ccnc2ccccc12,pKAH1,2.88,20,"C=2.5x10-5M, I=0.01",O5,Approximate,B23,,,"quinoline, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6708,,AH -6709,CS(=O)(=O)c1ccc2ccccc2n1,pKAH1,-1.53,20,"C=5x10-5M, I=0.01",O6,Uncertain,B22,,,"quinoline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6709,,AH -6710,CS(=O)(=O)c1ccnc2ccccc12,pKAH1,1.57,20,"C=3x10-5M,-in aq. HCl solutions, Ho scale",O6,Approximate,B22,,,"quinoline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6710,,AH -6711,CSc1cccc2cccnc12,pKAH1,3.50,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6711,,AH -6711,CSc1cccc2cccnc12,pKAH1,3.53,25+1,I=0.1(NaClO4),O5,Uncertain,S21,,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6711,,AH -6712,CSc1cccc2ccc(-c3ccccc3)nc12,pKAH1,2.11,25,"I=0.1, ""mixed"" constant, 1.6% CH3OH",O5,Uncertain,K17,,,"quinoline, 8-methylthio-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6712,,AH -6713,CSc1ccc(S(=O)(=O)O)c2cccnc12,pKAH1,2.16,,,O,,B4,,,"quinoline, 8-methylthio-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6713,,AH -6714,[SeH]c1cccc2cccnc12,pKAH1,-0.08,25+1,I=0.1(NaClO4) for K2,"O5, O6",Uncertain,S21,,,"quinoline, 8-selenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6714,,AH -6714,[SeH]c1cccc2cccnc12,pKAH2,8.75,25+1,I=0.1(NaClO4) for K2,"O5, O6",Uncertain,S21,,,"quinoline, 8-selenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6714,,AH -6715,Sc1cccc2c1NCCC2,pKAH1,3.38,,,,,S57,,,"quinoline, 1,2,3,4-tetrahydro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6715,,AH -6715,Sc1cccc2c1NCCC2,pKAH2,6.63,,,,,S57,,,"quinoline, 1,2,3,4-tetrahydro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6715,,AH -6717,[O-][n+]1cccc2cccc(O)c21,pKAH1,1.31,25,"I=1(NaClO4), concentration constant, Ka=0.0486",E3bg,Approximate,A31,,,"quinoline 1-oxide, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6717,,AH -6718,c1ccc2nocc2c1,pKAH1,-2.22,20,,O6,Uncertain,A44,,,Anthranil,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6718,,AH -6719,Cc1cccc2noc(C)c12,pKAH1,-1.22,20,,O6,Uncertain,A44,,,"anthranil, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6719,,AH -6720,Cc1onc2ccccc12,pKAH1,-1.24,20,,O6,Uncertain,A44,,,"anthranil, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6720,,AH -6723,c1ccc2[nH]cnc2c1,pKAH1,5.52,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6723,,AH -6736,c1ccc2c(c1)CNCCCN2,pKAH1,9.6,15-20,,,,S33,,,"benzo[b][1,5]diazocine, 1,2,3,4,5,6-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6736,,AH -6736,c1ccc2c(c1)CNCCCN2,pKAH2,3.6,15-20,,,,S33,,,"benzo[b][1,5]diazocine, 1,2,3,4,5,6-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6736,,AH -6739,C1NCC2CNCC1C2,pKAH1,11.29,,"no details Entries 2180, 2181, 2182 are wrongly labelled. They should read 9-keto-1,5-diphenyl-, 3,7-di(1-hydroxy-2-phenyl)ethyl-9-keto-1,5-diphenyl-, and 9-keto-3,7-dimethyl-1,5-diphenyl-bispidine respectively",,Uncertain,B66,,,Bispidine,"['chemaxon_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp6739,,AH -6739,C1NCC2CNCC1C2,pKAH2,5.75,,"no details Entries 2180, 2181, 2182 are wrongly labelled. They should read 9-keto-1,5-diphenyl-, 3,7-di(1-hydroxy-2-phenyl)ethyl-9-keto-1,5-diphenyl-, and 9-keto-3,7-dimethyl-1,5-diphenyl-bispidine respectively",,Uncertain,B66,,,Bispidine,"['chemaxon_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp6739,,AH -6740,Cn1ncc(=O)c2ccccc21,pKAH1,-0.29,20,"C=2x10-5M, Ho scale The entry 2192 is for the anhydro-base of 4-hydroxy-2-methylcinnolinium hydroxide: see ref. B88",O6,Uncertain,B16,,,"cinnoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6740,,AH -6746,c1ccn2ccnc2c1,pKAH1,6.79,20,"C=10-4M, I=0.01",O5,Approximate,A41,,,"1,3a-Diazaindene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6746,,AH -6747,Cc1ccnc2[nH]ccc12,pKAH1,5.18,20,,O5,Approximate,A24,,,"1,7-Diazaindene, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6747,,AH -6748,Cc1cnc2[nH]ccc2c1,pKAH1,4.86,20,,O5,Approximate,A24,,,"1,7-Diazaindene, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6748,,AH -6749,Cc1ccc2cc[nH]c2n1,pKAH1,5.13,20,,O5,Approximate,A24,,,"1,7-Diazaindene, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6749,,AH -6750,c1ccn2nccc2c1,pKAH1,1.43,20,"C=2.10-5M, Ho scale, aq. HCl solutions",O6,Approximate,A41,,,"1,7a-Diazaindene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6750,,AH -6751,c1ccn2cncc2c1,pKAH1,5.54,20,"C=3.10-4M, I=0.01",O5,Approximate,A41,,,"2,3a-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6751,,AH -6751a,Cn1cc2ccncc2c1,pKAH1,8.67,,I=0.01,O5,Approximate,A42a,,,"2,5-Diazaindene, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6751a,,AH -6752,Cc1c(C#N)c(O)nc2c1CCO2,pKAH1,-1.90,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6752,,AH -6752,Cc1c(C#N)c(O)nc2c1CCO2,pKAH2,6.19,20,"C=10-4M, I=0.01",O5,Approximate,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6752,,AH -6753,COc1nc2c(c(C)c1C#N)CCO2,pKAH1,-2.39,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6753,,AH -6754,Cc1c2c(n(C)c(=O)c1C#N)OCC2,pKAH1,-2.66,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3,6,7-tetrahydro-4,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6754,,AH -6755,Cc1cc(O)nc2c1CCO2,pKAH1,1.95,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6755,,AH -6755,Cc1cc(O)nc2c1CCO2,pKAH2,8.92,20,"C=10-4M, I=0.01 pk values of tautomeric forms are also given",O5,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6755,,AH -6756,COc1cc(C)c2c(n1)OCC2,pKAH1,1.85,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3-dihydro-6-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6756,,AH -6757,Cc1cc(=O)n(C)c2c1CCO2,pKAH1,1.52,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O2,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3,6,7-tetrahydro-4,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6757,,AH -6761,c1ccc2[nH]ncc2c1,pKAH1,1.32,20,,O6,Approximate,G19,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6761,,AH -6762,c1n[nH]c2c1CCCC2,pKAH1,4.01,20,,E3bg,Approximate,E16,,,"indazole, 4,5,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6762,,AH -6763,Cc1n[nH]c2c1CCCC2,pKAH1,4.65,20,,E3bg,Approximate,E16,,,"indazole, 4,5,6,7-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6763,,AH -6764,C1CNC2CCCNC2C1,pKAH1(trans),10.16,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6764,,AH -6764,C1CNC2CCCNC2C1,pKAH2(trans),6.86,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6764,,AH -6764,C1CNC2CCCNC2C1,pKAH1(cis),10.31,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6764,,AH -6764,C1CNC2CCCNC2C1,pKAH2(cis),6.65,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6764,,AH -6765,O=[N+]([O-])c1cnc2cccnc2c1,pKAH1,0.63,20,,O6,Approximate,A12,,,"1,5-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6765,,AH -6766,c1cnc2c(c1)NCCC2,pKAH1,6.96,20,"C=5x10-5M, - I=0.01",O5,Approximate,A42,,,"1,5-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6766,,AH -6766,c1cnc2c(c1)NCCC2,pKAH2,-1.35,20,C=5x10-5M. - Ho scale,O6,Uncertain,A42,,,"1,5-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6766,,AH -6767,C1CNC2CCNCC2C1,pKAH1(trans),10.68,20,C=0.1M,E3bg,Approximate,A42,,,"1,6-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6767,,AH -6767,C1CNC2CCNCC2C1,pKAH2(trans),8.18,20,C=0.1M,E3bg,Approximate,A42,,,"1,6-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6767,,AH -6768,O=[N+]([O-])c1cnc2ccncc2c1,pKAH1,2.27,20,equilibrium pK value; cation covalently hydrated,O5,Approximate,A12,,,"1,6-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6768,,AH -6769,O=[N+]([O-])c1cncc2cccnc12,pKAH1,2.54,20,equilibrium pK value; cation covalently hydrated,O5,Approximate,A12,,,"1,6-Naphthyridine, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6769,,AH -6770,c1cc2c(cn1)CCCN2,pKAH1,10.19,20,"C=2x10-5M, I=0.01",O5,Approximate,A42,,,"1,6-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6770,,AH -6771,C1CNC2CNCCC2C1,pKAH1,10.16,20,"C=0.1M, trans-isomer",E3bg,Approximate,A42,,,"1,7-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6771,,AH -6771,C1CNC2CNCCC2C1,pKAH2,7.07,20,"C=0.1M, trans-isomer",E3bg,Approximate,A42,,,"1,7-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6771,,AH -6772,c1cc2c(cn1)NCCC2,pKAH1,7.08,20,"C=10-5M, I=0.01",O5,Approximate,A42,,,"1,7-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6772,,AH -6772,c1cc2c(cn1)NCCC2,pKAH2,-1.35,20,"C=10-5M, Ho scale",O6,Uncertain,A42,,,"1,7-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6772,,AH -6773,c1cnc2c(c1)CCNC2,pKAH1,8.56,20,"C=3x10-4M, I=0.01",O5,Approximate,A42,,,"1,7-Naphthyridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6773,,AH -6773,c1cnc2c(c1)CCNC2,pKAH2,2.48,20,"C=3x10-4M, I=0.01",O5,Approximate,A42,,,"1,7-Naphthyridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6773,,AH -6774,C1CNC2NCCCC2C1,pKAH1,9.36,20,"C=0.01M, trans-isomer",E3bg,Approximate,A42,,,"1,8-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6774,,AH -6774,C1CNC2NCCCC2C1,pKAH2,4.82,20,"C=0.01M, trans-isomer",E3bg,Approximate,A42,,,"1,8-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6774,,AH -6775,c1cnc2c(c1)CCCN2,pKAH1,7.61,20,"C=6x10-5M, I=0.01",O5,Approximate,A42,,,"1,8-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6775,,AH -6776,NNc1nncc2ccccc12,pKAH1,7.25,22+2,I=0.1(KCl),E3bg,Uncertain,F1,,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6776,,AH -6776,NNc1nncc2ccccc12,pKAH2,2.9,22+2,I=0.1(KCl),E3bg,Uncertain,F1,,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6776,,AH -6776,NNc1nncc2ccccc12,pKB,6.9,,I=0.1(KCl),E,,E25,,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6776,,B -6777,Cc1cc(O)nc2c1CCCO2,pKAH1,1.94,20,"C=10-4m, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6777,,AH -6777,Cc1cc(O)nc2c1CCCO2,pKAH2,10.17,20,"C=10-4M, I=0.01",O5,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6777,,AH -6778,COc1cc(C)c2c(n1)OCCC2,pKAH1,3.04,20,"C=10-4M, I=0.01",O5,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6778,,AH -6779,Cc1cc(=O)n(C)c2c1CCCO2,pKAH1,1.65,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4,7,8-tetrahydro-5,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6779,,AH -6780,O=C1CC(=O)N2CCCCC2=N1,pKAH1,-0.24,23+1,,O6,Uncertain,K13,,,"pyrido[1,2-a]pyrimidine-2,4-dione, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6780,,AH -6780,O=C1CC(=O)N2CCCCC2=N1,pKAH2,7.07,23+1,,O5,Uncertain,K13,,,"pyrido[1,2-a]pyrimidine-2,4-dione, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6780,,AH -6782,c1ccc2ncncc2c1,pKAH1,2.01,4.3,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6782,,AH -6782,c1ccc2ncncc2c1,pKAH1,1.97,12.1,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6782,,AH -6782,c1ccc2ncncc2c1,pKAH1,1.95,20,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6782,,AH -6782,c1ccc2ncncc2c1,pKAH1,1.94,29.5,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6782,,AH -6782,c1ccc2ncncc2c1,pKAH1,3.89,4.3,"equilibrium pK, cation covalently hydrated, I=0.01",O5,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6782,,AH -6782,c1ccc2ncncc2c1,pKAH1,3.66,12.1,"equilibrium pK, cation covalently hydrated, I=0.01",O5,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6782,,AH -6782,c1ccc2ncncc2c1,pKAH1,3.43,29.5,"equilibrium pK, cation covalently hydrated, I=0.01",O5,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6782,,AH -6782,c1ccc2ncncc2c1,pKAH2,-4.51,20,in aq. H2SO4 solutions,O6,Uncertain,B70,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6782,,AH -6783,Nc1ncc2ccccc2n1,pKAH1,4.81,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6783,,AH -6784,COc1cccc2nc(N)ncc12,pKAH1,4.83,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6784,,AH -6785,COc1ccc2nc(N)ncc2c1,pKAH1,4.72,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6785,,AH -6786,COc1ccc2cnc(N)nc2c1,pKAH1,5.01,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6786,,AH -6787,COc1cccc2cnc(N)nc12,pKAH1,4.58,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6787,,AH -6788,Cc1nc(N)nc2ccccc12,pKAH1,5.31,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6788,,AH -6789,CC(C)(C)c1ncc2ccccc2n1,pKAH1,4.12,20,"I=0.01, cation equilibrium pK, covalently hydrated",O5,Approximate,A45,,,"quinazoline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6789,,AH -6790,CC(C)(C)c1ncnc2ccccc12,pKAH1,9.34,20,C=0.005M,E3bg,Approximate,A44,,,"quinazoline, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6790,,AH -6791,CC(C)(C)C1=Nc2ccccc2C(O)N1,pKAH1,8.38,4,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-t-butylquinazoline",O5,Approximate,A46,,,"quinazoline, 2-t-butyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6791,,AH -6792,Cc1nc(C(C)(C)C)nc2ccccc12,pKAH1,3.82,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-t-butyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6792,,AH -6793,NC(=O)c1ncc2ccccc2n1,pKAH1,0.53,20,pK of “anhydrous” species,,,B47,,,"quinazoline, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6793,,AH -6794,NC(=O)c1ncnc2ccccc12,pKAH1,0.50,20,"true pK, from rapid reaction measurements",O6,Approximate,B112,,,"quinazoline, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6794,,AH -6794,NC(=O)c1ncnc2ccccc12,pKAH1,3.35,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6794,,AH -6795,NC(=O)C1(O)NC=Nc2ccccc21,pKAH1,6.88,20,"I=0.01, rapid-flow - method, neutral molecule reverts quickly to 4-carbamoylquinazoline",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6795,,AH -6796,CC1=Nc2ccc(C)cc2C(O)(C(N)=O)N1,pKAH1,7.77,20,"I=0.01, rapid-flow - method, neutral molecule reverts quickly to 4-carbamoyl-2,6-dimethylquinazoline",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6796,,AH -6797,CC1=Nc2ccccc2C(O)(C(N)=O)N1,pKAH1,7.57,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 4-carbamoyl-2-methylquinazoline -",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6797,,AH -6798,Cc1ccc2nc(C)nc(C(N)=O)c2c1,pKAH1,1.79,20,"true pK, from rapid-reaction measurements equilibrium pK, cation covalently hydrated",O6,Approximate,B112,,,"quinazoline, 4-carbamoyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6798,,AH -6798,Cc1ccc2nc(C)nc(C(N)=O)c2c1,pKAH1,4.16,20,"true pK, from rapid-reaction measurements equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6798,,AH -6800,Cc1nc(C(N)=O)c2cc(F)ccc2n1,pKAH1,1.03,20,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,"quinazoline, 4-carbamoyl-6-fluoro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6800,,AH -6800,Cc1nc(C(N)=O)c2cc(F)ccc2n1,pKAH1,4.13,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-6-fluoro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6800,,AH -6801,Cc1nc(C(N)=O)c2ccccc2n1,pKAH1,1.57,20,"true pK, from rapid-reaction measurements",O6,Uncertain,B112,,,"quinazoline, 4-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6801,,AH -6801,Cc1nc(C(N)=O)c2ccccc2n1,pKAH1,4.36,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6801,,AH -6802,O=C(O)c1ncnc2ccccc12,pKAH1,3.40,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6802,,AH -6803,O=C(O)C1(O)NC=Nc2ccccc21,pKAH1,7.82,20,"I=0.01, rapid-flow method, species quickly reverts to 4-carboxyquinazoline",O5,Uncertain,A46,,,"quinazoline, 4-carboxy-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6803,,AH -6804,Clc1ncc2ccccc2n1,pKAH1,-1.60,20,,O6,Uncertain,A45,,,"quinazoline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6804,,AH -6805,OC1NC=Nc2cccc(Cl)c21,pKAH1,6.95,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 5-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6805,,AH -6806,OC1NC=Nc2ccc(Cl)cc21,pKAH1,7.15,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 6-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6806,,AH -6807,OC1NC=Nc2cc(Cl)ccc21,pKAH1,7.00,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 7-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6807,,AH -6808,OC1NC=Nc2c(Cl)cccc21,pKAH1,6.55,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 8-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6808,,AH -6809,ClCc1ncc2ccccc2n1,pKAH1,1.81,20,"Ho scale, aq. HCl solutions",O6,Approximate,A45,,,"quinazoline, 2-chloromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6809,,AH -6810,Cc1nc(Cl)nc2ccccc12,pKAH1,-0.75,20,,O6,Uncertain,A45,,,"quinazoline, 2-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6810,,AH -6811,N#Cc1ncc2ccccc2n1,pKAH1,-2.56,20,pK of “anhydrous” species,,,B47,,,"quinazoline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6811,,AH -6812,C1CCC2NCNCC2C1,pKAH1(trans),9.37,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6812,,AH -6812,C1CCC2NCNCC2C1,pKAH2(trans),2.70,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6812,,AH -6812,C1CCC2NCNCC2C1,pKAH1(cis),9.31,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6812,,AH -6812,C1CCC2NCNCC2C1,pKAH2(cis),2.85,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6812,,AH -6813,Nc1nc(N)c2ccccc2n1,pKAH1,7.96,20,,O5,Approximate,R25,,,"quinazoline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6813,,AH -6814,Nc1nc(N)c2c(Cl)ccc(Cl)c2n1,pKAH1,6.07,20,,O5,Approximate,R25,,,"quinazoline, 2,4-diamino-5,8-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6814,,AH -6815,CCc1cccc2c(N)nc(N)nc12,pKAH1,8.29,20,,O5,Approximate,R25,,,"quinazoline, 2,4-diamino-8-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6815,,AH -6816,ClC(Cl)c1ncc2ccccc2n1,pKAH1,-0.87,20,,O6,Uncertain,A45,,,"quinazoline, 2-dichloromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6816,,AH -6817,Cc1nc(C(Cl)Cl)nc2ccccc12,pKAH1,0.11,20,,O6,Uncertain,A45,,,"quinazoline, 2-dichloromethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6817,,AH -6818,CC1=Nc2ccc(C)cc2C(O)N1,pKAH1,8.65,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2,6-dimethylquinazoline-",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6818,,AH -6819,CC(C)C1=Nc2ccccc2C(O)N1,pKAH1,8.41,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to, 2-isopropylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6819,,AH -6820,COc1cccc2c1C(O)NC=N2,pKAH1,7.71,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-methoxyquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6820,,AH -6821,COc1ccc2c(c1)C(O)NC=N2,pKAH1,8.05,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-methoxyquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6821,,AH -6822,COc1ccc2c(c1)N=CNC2O,pKAH1,7.35,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methoxyquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6822,,AH -6823,COc1cccc2c1N=CNC2O,pKAH1,7.82,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-methoxyquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6823,,AH -6824,COc1ccc2c(c1)N=C(C)NC2O,pKAH1,8.38,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methoxy-2-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6824,,AH -6825,CC1=Nc2ccccc2C(O)N1,pKAH1,8.31,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-methylquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6825,,AH -6826,Cc1cccc2c1C(O)NC=N2,pKAH1,7.89,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-methylquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6826,,AH -6827,Cc1ccc2c(c1)N=CNC2O,pKAH1,7.88,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6827,,AH -6828,Cc1cccc2c1N=CNC2O,pKAH1,7.85,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6828,,AH -6829,O=[N+]([O-])c1cccc2c1C(O)NC=N2,pKAH1,6.43,20,"Measurements extrapolated to zero time, rapid-reaction technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6829,,AH -6830,O=[N+]([O-])c1ccc2c(c1)C(O)NC=N2,pKAH1,7.02,20,"Measurements extrapolated to zero time, rapid-reaction technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6830,,AH -6831,O=[N+]([O-])c1ccc2c(c1)N=CNC2O,pKAH1,6.15,20,"Measurements extrapolated to zero time, rapid-reaction technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6831,,AH -6832,O=[N+]([O-])c1cccc2c1N=CNC2O,pKAH1,6.00,20,"Measurements extrapolated to zero time, rapid-reaction - technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6832,,AH -6833,OC1NC=Nc2cccc(C(F)(F)F)c21,pKAH1,6.90,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6833,,AH -6834,OC1NC=Nc2ccc(C(F)(F)F)cc21,pKAH1,6.75,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6834,,AH -6835,OC1NC=Nc2cc(C(F)(F)F)ccc21,pKAH1,6.85,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6835,,AH -6836,OC1NC=Nc2c1cccc2C(F)(F)F,pKAH1,6.00,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6836,,AH -6837,CC1=Nc2ccc(C)cc2C(C)(O)N1,pKAH1,9.22,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2,4,6-trimethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6837,,AH -6838,COc1cccc2nc(=N)n(C)cc12,pKAH1,10.23,20,Rapid-reaction measurements; neutral molecule unstable,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-5-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6838,,AH -6839,COc1ccc2nc(=N)n(C)cc2c1,pKAH1,10.63,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-6-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6839,,AH -6840,COc1ccc2cn(C)c(=N)nc2c1,pKAH1,10.51,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-7-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6840,,AH -6841,Cn1cnc(=N)c2ccccc21,pKAH1,11.15,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6841,,AH -6842,Cn1cc2ccccc2nc1=N,pKAH1,10.26,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6842,,AH -6843,CC(C)C1NC=Nc2ccccc21,pKAH1,9.16,20,I=0.01,O5,Approximate,A44,,,"quinazoline, 3,4-dihydro-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6843,,AH -6844,Cc1ccc2nc(C)ncc2c1,pKAH1,4.41,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6844,,AH -6845,Cc1cccc2ncnc(C)c12,pKAH1,4.11,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A44,,,"quinazoline, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6845,,AH -6846,CN(C)c1ncc2ccccc2n1,pKAH1,5.20,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6846,,AH -6847,Cc1nc(N(C)C)nc2ccccc12,pKAH1,6.08,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-dimethylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6847,,AH -6848,CCc1ncc2ccccc2n1,pKAH1,2.90,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6848,,AH -6848,CCc1ncc2ccccc2n1,pKAH1,4.50,20,"C=0.001M, equilibrium pK, cation covalently hydrated",E3bg,Approximate,A45,,,"quinazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6848,,AH -6849,CCc1ncnc2ccccc12,pKAH1,2.77,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6849,,AH -6849,CCc1ncnc2ccccc12,pKAH1,3.02,20,"equilibrium pK, I=0.01",O5,Approximate,A44,,,"quinazoline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6849,,AH -6850,CCC1NC=Nc2ccccc21,pKAH1,9.16,20,I=0.01,O5,Approximate,A44,,,"quinazoline, 4-ethyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6850,,AH -6851,CCC1=Nc2ccccc2C(O)N1,pKAH1,8.41,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-ethylquinazoline",O5,Uncertain,A46,,,"quinazoline, 2-ethyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6851,,AH -6852,CCSc1ccc2cncnc2c1,pKAH1,3.11,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6852,,AH -6853,CCSc1ccc2c(c1)N=CNC2O,pKAH1,7.47,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-ethylthioquinazoline",O5,Uncertain,A46,,,"quinazoline, 7-ethylthio-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6853,,AH -6854,Fc1cccc2ncncc12,pKAH1,3.85,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6854,,AH -6855,Fc1ccc2ncncc2c1,pKAH1,3.42,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6855,,AH -6856,Fc1ccc2cncnc2c1,pKAH1,3.10,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6856,,AH -6857,OC1NC=Nc2cccc(F)c21,pKAH1,6.90,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-fluoroquinazoline",O5,Approximate,A46,,,"quinazoline, 5-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6857,,AH -6858,OC1NC=Nc2ccc(F)cc21,pKAH1,7.23,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-fluoroquinazoline",O5,Approximate,A46,,,"quinazoline, 6-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6858,,AH -6859,OC1NC=Nc2cc(F)ccc21,pKAH1,7.11,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-fluoroquinazoline",O5,Approximate,A46,,,"quinazoline, 7-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6859,,AH -6860,CC1=Nc2ccc(F)cc2C(O)N1,pKAH1,8.06,20,"I=0.01.rapid-flow method, neutral molecule reverts quickly to, 6-fluoro-2-methylquinazoline",O5,Uncertain,A46,,,"quinazoline, 6-fluoro-3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6860,,AH -6861,CC(C)c1ncc2ccccc2n1,pKAH1,4.27,20,"C=0.0025M, equilibrium pK, cation covalently hydrated",E3bg,Approximate,A45,,,"quinazoline, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6861,,AH -6862,CC(C)c1ncnc2ccccc12,pKAH1,2.76,20,"true pK, from rapid-reaction - measurements",O5,Approximate,B111,,,"quinazoline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6862,,AH -6862,CC(C)c1ncnc2ccccc12,pKAH1,3.01,20,equilibrium pK,O5,Approximate,A44,,,"quinazoline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6862,,AH -6863,COc1ncc2ccccc2n1,pKAH1,1.60,20,"Ho scale, aq. HCl solutions",O6,Approximate,A45,,,"quinazoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6863,,AH -6864,COc1cccc2ncncc12,pKAH1,2.32,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6864,,AH -6865,COc1ccc2ncncc2c1,pKAH1,2.10,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6865,,AH -6866,COc1ccc2cncnc2c1,pKAH1,2.81,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6866,,AH -6867,COc1cccc2cncnc12,pKAH1,1.93,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6867,,AH -6867,COc1cccc2cncnc12,pKAH1,3.51,20,"equilibrium pK, cation covalently hydrated",E3bg,Approximate,A46,,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6867,,AH -6868,COc1nc(C)c2ccccc2n1,pKAH1,2.27,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6868,,AH -6869,COc1ccc2cncnc2c1C,pKAH1,3.78,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-methoxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6869,,AH -6870,CNc1ncc2cc(OC)ccc2n1,pKAH1,4.93,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 6-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6870,,AH -6871,Cc1ncc2ccccc2n1,pKAH1,2.95,20,"true pK, from rapid-reaction - measurements",O5,Uncertain,B112,,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6871,,AH -6871,Cc1ncc2ccccc2n1,pKAH1,4.52,20,"C=0.001M, equilibrium pK, cation covalently hydrated",E3bg,Approximate,A46,,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6871,,AH -6872,Cc1ncnc2ccccc12,pKAH1,2.75,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6872,,AH -6872,Cc1ncnc2ccccc12,pKAH1,2.78,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A44,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6872,,AH -6873,Cc1cccc2ncncc12,pKAH1,2.26,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6873,,AH -6874,Cc1ccc2ncncc2c1,pKAH1,2.13,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6874,,AH -6875,Cc1ccc2cncnc2c1,pKAH1,2.49,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6875,,AH -6876,Cc1cccc2cncnc12,pKAH1,2.12,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6876,,AH -6877,CNc1ncc2ccccc2n1,pKAH1,4.97,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6877,,AH -6878,CNc1nc(C)c2ccccc2n1,pKAH1,5.43,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6878,,AH -6879,CSc1nc(C)c2ccccc2n1,pKAH1,1.85,20,I=0.01,O6,Approximate,A45,,,"quinazoline, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6879,,AH -6880,Cc1nc(C(F)(F)F)nc2ccccc12,pKAH1,-1.75,20,I=0.01,O6,Uncertain,A45,,,"quinazoline, 4-methyl-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6880,,AH -6881,c1ncc2c(n1)CCCC2,pKAH1,2.75,20,I=0.01,O5,Approximate,A43,,,"quinazoline, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6881,,AH -6882,FC(F)(F)c1ncc2ccccc2n1,pKAH1,-2.23,20,,O6,Uncertain,A45,,,"quinazoline, 2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6882,,AH -6883,FC(F)(F)c1cccc2ncncc12,pKAH1,3.20,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6883,,AH -6884,FC(F)(F)c1ccc2ncncc2c1,pKAH1,3.96,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6884,,AH -6885,FC(F)(F)c1ccc2cncnc2c1,pKAH1,3.90,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6885,,AH -6886,FC(F)(F)c1cccc2cncnc12,pKAH1,2.38,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6886,,AH -6887,Cc1nc(C)c2c(C)cccc2n1,pKAH1,4.70,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A44,,,"quinazoline, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6887,,AH -6888,COc1ccc2nc(N)[n+]([O-])cc2c1,pKAH1,1.23,,,O,Uncertain,B75,,,"quinazoline-3-oxide, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6888,,AH -6889,c1ccc2nccnc2c1,pKAH2,-5.52,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,"- For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2",Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6889,,AH -6889,c1ccc2nccnc2c1,pKAH1,2.08,25,"In aq. H2SO4 solutions, C=8.10-5M",O6,Approximate,V8,,"- For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2",Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6889,,AH -6889,c1ccc2nccnc2c1,pKAH2,-5.8,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,"- For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2",Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6889,,AH -6890,CC(=O)Cc1nc2ccccc2n(C)c1=O,pKAH1,-0.88,20,Ho scale,O6,Uncertain,B25,,,"quinoxaline, 3-acetonyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6890,,AH -6891,Cc1nc2cccc(N)c2nc1C,pKAH1,3.27,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 5-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6891,,AH -6891,Cc1nc2cccc(N)c2nc1C,pKAH2,0.16,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 5-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6891,,AH -6892,Cc1nc2ccc(N)cc2nc1C,pKAH1,3.44,25,"C=1.5x10-4M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6892,,AH -6892,Cc1nc2ccc(N)cc2nc1C,pKAH2,0.02,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6892,,AH -6892,Cc1nc2ccc(N)cc2nc1C,pKAH3,-5.10,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6892,,AH -6893,Cc1cnc2c(N)cccc2n1,pKAH1,2.95,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6893,,AH -6893,Cc1cnc2c(N)cccc2n1,pKAH2,-0.63,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6893,,AH -6894,Cc1cnc2cc(N)ccc2n1,pKAH1,2.86,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6894,,AH -6894,Cc1cnc2cc(N)ccc2n1,pKAH2,-0.41,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6894,,AH -6894,Cc1cnc2cc(N)ccc2n1,pKAH3,-5.75,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6894,,AH -6895,Cc1cnc2ccc(N)cc2n1,pKAH1,3.30,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6895,,AH -6895,Cc1cnc2ccc(N)cc2n1,pKAH2,-1.15,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6895,,AH -6895,Cc1cnc2ccc(N)cc2n1,pKAH3,-5.17,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6895,,AH -6896,Cc1cnc2cccc(N)c2n1,pKAH1,2.73,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 8-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6896,,AH -6896,Cc1cnc2cccc(N)c2n1,pKAH2,-0.29,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 8-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6896,,AH -6897,Cc1nc2ccc(Br)cc2nc1C,pKAH1,1.22,25,C=4x10-5M in aq. H2SO4 solutions,O6,Approximate,V8,,,"quinoxaline, 6-bromo-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6897,,AH -6898,Cc1nc2ccc(C(=O)O)cc2nc1C,pKAH2,-4.30,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 6-carboxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6898,,AH -6898,Cc1nc2ccc(C(=O)O)cc2nc1C,pKAH1,1.05,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-carboxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6898,,AH -6899,Cc1nc2ccc(Cl)cc2nc1C,pKAH1,1.29,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-chloro-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6899,,AH -6900,Cc1nc2ccc(C#N)cc2nc1C,pKAH2,-4.92,25,"H+ functions, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 6-cyano-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6900,,AH -6900,Cc1nc2ccc(C#N)cc2nc1C,pKAH1,0.41,25,"C=6x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-cyano-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6900,,AH -6901,Cc1nc2ccccc2nc1C,pKAH2,-3.84,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6901,,AH -6902,COc1ccc2nc(C)c(C)nc2c1,pKAH1,2.45,25,C=6x10-5M in aq. H2SO4 solutions,O6,Approximate,V8,,,"quinoxaline, 2,3-dimethyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6902,,AH -6903,Cc1nc2ccc([N+](=O)[O-])cc2nc1C,pKAH2,-5.02,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 2,3-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6903,,AH -6903,Cc1nc2ccc([N+](=O)[O-])cc2nc1C,pKAH1,0.07,25,C=5x10-5M. in aq. H2SO4 solutions,O6,Uncertain,V8,,,"quinoxaline, 2,3-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6903,,AH -6904,CCOc1ccc2nc(C)c(C)nc2c1,pKAH1,2.48,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-ethoxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6904,,AH -6905,Cc1nc2ccc(F)cc2nc1C,pKAH1,1.48,25,C=5x10-5M. in aq. H2SO4 solutions,O6,Approximate,V8,,,"quinoxaline, 6-fluoro-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6905,,AH -6906,Cc1nc2ccc(I)cc2nc1C,pKAH1,1.34,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-iodo-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6906,,AH -6907,CS(=O)c1cnc2ccccc2n1,pKAH1,-1.36,20,"C=2.5x10-5M, Ho scale",O6,Uncertain,B23,,,"quinoxaline, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6907,,AH -6908,CS(=O)(=O)c1cnc2ccccc2n1,pKAH1,-1.66,20,"C=2x10-5M, Ho scale",O6,Uncertain,B22,,,"quinoxaline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6908,,AH -6909,Cc1ccc2nc(C)c(C)nc2c1,pKAH2,-3.45,25,"H+function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 2,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6909,,AH -6909,Cc1ccc2nc(C)c(C)nc2c1,pKAH1,2.41,25,"C=8x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 2,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp6909,,AH -6922,C1CN2CCN1CC2,pKAH1,8.82,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,P6,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6922,,AH -6922,C1CN2CCN1CC2,pKAH2,2.97,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,P6,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6922,,AH -6923,COc1ccc2c(c1)C=NOC=N2,pKAH1,1.44,,,O,Uncertain,B75,,,"3,1,4-Benzoxadiazepine, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6923,,AH -6924,C1CCN2CCNC2=NC1,pKAH1,11.26,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"3H-Imidazo[1,2-a]-1,3-diazepine, 1,2,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6924,,AH -6925,C1CN2CCNC2=N1,pKAH1,10.60,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H-Imidazo[1,2-a]imidazole, 2,3,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6925,,AH -6926,O=C1CNC2=NCCN12,pKAH1,6.82,30.5,"C=0.01M, free base",E3bg,Approximate,M5,,,"1H-Imidazo[1,2-a]imidazole, 2,3,5,6-tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6926,,AH -6928,Nc1nccn2cncc12,pKAH1,6.55,20,C=8x10-5M,O5,Approximate,A21,,,"imidazo[1,5-a]pyrazine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6928,,AH -6929,Nc1nccn2c(S)ncc12,pKAH1,5.66,20,"C=10-4M(pk1), 3x10-5M(pk2)",O5,Approximate,A21,,,"imidazo[1,5-a]pyrazine, 8-amino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6929,,AH -6929,Nc1nccn2c(S)ncc12,pKAH2,8.74,20,"C=10-4M(pk1), 3x10-5M(pk2)",O5,Approximate,A21,,,"imidazo[1,5-a]pyrazine, 8-amino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6929,,AH -6930,Cn1cnc2ncccc21,pKAH1,4.1,,Insufficient details,O5,Uncertain,M19,,,"1H-Imidazo[4,5-b]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6930,,AH -6931,Clc1nccc2[nH]cnc12,pKAH1,2.20,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6931,,AH -6931,Clc1nccc2[nH]cnc12,pKAH2,9.83,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6931,,AH -6932,Clc1cc2[nH]cnc2cn1,pKAH1,2.70,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6932,,AH -6932,Clc1cc2[nH]cnc2cn1,pKAH2,10.19,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6932,,AH -6933,Oc1nc2cnc(Cl)cc2[nH]1,pKAH1,1.77,20,"C=8x10-5M, Ho function",O6,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6933,,AH -6933,Oc1nc2cnc(Cl)cc2[nH]1,pKAH2,9.48,20 (assumed),"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6933,,AH -6933,Oc1nc2cnc(Cl)cc2[nH]1,pKAH3,14.36,20 (assumed),C=8x10-5M,O7,Uncertain,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6933,,AH -6934,Sc1nc2cnc(Cl)cc2[nH]1,pKAH1,0.81,20,"C=4x10-5M, Ho function",O6,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6934,,AH -6934,Sc1nc2cnc(Cl)cc2[nH]1,pKAH2,7.76,20 (assumed),"C=6x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6934,,AH -6934,Sc1nc2cnc(Cl)cc2[nH]1,pKAH3,13.40,20 (assumed),C=8x10-5M,O7,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6934,,AH -6935,Cn1cnc2cnc(Cl)cc21,pKAH1,2.46,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6935,,AH -6935,Cn1cnc2cnc(Cl)cc21,pKAH2,-1.50,20 (assumed),"C=4x10-4M, Ho function",O6,Uncertain,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6935,,AH -6936,CSc1nc2cnc(Cl)cc2[nH]1,pKAH1,2.32,20,"C=4x10-5, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6936,,AH -6936,CSc1nc2cnc(Cl)cc2[nH]1,pKAH2,8.75,20,"C=4x10-5, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6936,,AH -6937,Clc1cc2[nH]c(Cl)nc2cn1,pKAH1,1.35,20,"C=5x10-5M, Ho function",O6,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6937,,AH -6937,Clc1cc2[nH]c(Cl)nc2cn1,pKAH2,6.85,20 (assumed),"C=5x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6937,,AH -6938,Oc1nc2cnccc2[nH]1,pKAH1,6.12,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6938,,AH -6938,Oc1nc2cnccc2[nH]1,pKAH2,10.12,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6938,,AH -6939,Sc1nc2cnccc2[nH]1,pKAH1,4.93,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6939,,AH -6939,Sc1nc2cnccc2[nH]1,pKAH2,8.63,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6939,,AH -6940,Cn1c(S)nc2cnccc21,pKAH1,5.03,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6940,,AH -6940,Cn1c(S)nc2cnccc21,pKAH2,8.81,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6940,,AH -6942,Cn1cnc2cnccc21,pKAH1,6.17,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6942,,AH -6942,Cn1cnc2cnccc21,pKAH1,6.26-6.45,,Insufficient details,O5,Uncertain,M19,,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6942,,AH -6943,CSc1nc2cnccc2n1C,pKAH1,6.48,20,"C=3x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6943,,AH -6945,CSc1nc2cnccc2[nH]1,pKAH1,5.98,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6945,,AH -6945,CSc1nc2cnccc2[nH]1,pKAH2,9.95,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6945,,AH -6946,Cn1cnc2cccnc21,pKAH1,3.94,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-b]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6946,,AH -6947,OC[C@H]1O[C@@H](n2cnc3cccnc32)[C@H](O)[C@@H]1O,pKAH1,2.68,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-b]pyridine, 3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6947,,AH -6948,Cn1cnc2cc(Cl)ncc21,pKAH1,2.74,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 6-chloro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6948,,AH -6948,Cn1cnc2cc(Cl)ncc21,pKAH2,-1.74,20 (assumed),"C=8x10-5M, Ho function",O6,Uncertain,B17,,,"3H-Imidazo[4,5-c]pyridine, 6-chloro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6948,,AH -6949,Cn1c(S)nc2ccncc21,pKAH1,5.05,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 2-mercapto-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6949,,AH -6949,Cn1c(S)nc2ccncc21,pKAH2,8.92,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 2-mercapto-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6949,,AH -6950,Cn1cnc2ccncc21,pKAH1,5.77,20,"C=6x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6950,,AH -6950,Cn1cnc2ccncc21,pKAH1,6.10,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6950,,AH -6951,CSc1nc2ccncc2n1C,pKAH1,6.28,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6951,,AH -6952,OC[C@H]1O[C@@H](n2cnc3ccncc32)[C@H](O)[C@@H]1O,pKAH1,5.17,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-c]pyridine, 3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6952,,AH -6953,O=C1CNC2=NCCCN12,pKAH1,8.15,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6953,,AH -6954,O=C1CCN=C2NCCN12,pKAH1,8.25,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6954,,AH -6955,C1CN=C2NCCN2C1,pKAH1,11.22,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6955,,AH -6956,CCOC1CNc2c([N+](=O)[O-])c(=O)nc(N)n21,pKAH1,2.25,20,,O5,Approximate,Z10,,,"imidazo[1,2-c]pyrimidine, 5-amino-3-ethoxy-1,2,3,7-tetrahydro-8-nitro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6956,,AH -6957,CN1CCn2c1ccnc2=O,pKAH1,7.01,not_stated,,O5,Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6957,,AH -6958,CN1C=CC2=NCCN2C1=O,pKAH1,8.08,not_stated,as hydrochloride,O5,Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6958,,AH -6960,CCOC1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21,pKAH1,4.91,20,C=0.001M,E3bg,Approximate,Z10,,,"imidazo[1,2-c]pyrimidine, 3-ethoxy-1,2,3,5,6,7-hexahydro-5-imino-1,6-dimethyl-8-nitro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6960,,AH -6961,CC(=O)Cc1nc2cccnc2n(C)c1=O,pKAH1,0.67,20,Ho scale,O6,Approximate,B25,,,"pyrido[2,3-b]pyrazine, 2-acetonyl-3,4-dihydro-4-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6961,,AH -6962,CC(=O)Cc1nc2ncccc2n(C)c1=O,pKAH1,1.58,20,Ho scale,O6,Approximate,B25,,,"pyrido[2,3-b]pyrazine, 3-acetonyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6962,,AH -6964,C1CN=C2NCCCN2C1,pKAH1,11.22,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"4H-Pyrimidino[1,2-a]pyrimidine, 2,3,6,7,8,9-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6964,,AH -6965,O=c1nccc2n1CCCN2,pKAH1,not_stated,7.97,,O5,Uncertain,U1,,,"pyrimidino[1,2-c]pyrimidine, 1,2,3,4-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6965,,AH -6965,O=c1nccc2n1CCCN2,pKAH2,not_stated,~14,,O5,Uncertain,U1,,,"pyrimidino[1,2-c]pyrimidine, 1,2,3,4-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6965,,AH -6966,Cn1ccc2c(N)ncnc21,pKAH1,5.25,not_stated,insufficient details,O,Uncertain,H17,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp6966,,AH -6966,Cn1ccc2c(N)ncnc21,pKAH1,5.02,not_stated (assumed),insufficient details,E,Uncertain,H17,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp6966,,AH -6967,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,5.3,,,,,S63,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6967,,AH -6968,Cn1ccc2c(Cl)ncnc21,pKAH1,2.06,not_stated,Insufficient details,O,Uncertain,H17,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6968,,AH -6969,Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12,pKAH1,4.90,20,,O5,Approximate,R25,,,"thieno[2,3-d]pyrimidine, 2,4-diamino-6-benzyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6969,,AH -6970,Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1,pKAH1,4.47,20,,O5,Approximate,R25,,,"thieno[2,3-d]pyrimidine, 2,4-diamino-5-(p-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6970,,AH -6971,Cc1cn2cccnc2n1,pKAH1,5.10,20,I=0.01,O5,Approximate,B76,,,"1,3a,7-Triazaindene, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6971,,AH -6972,Cc1cc(C)n2cc(C)nc2n1,pKAH1,6.07,20,I=0.01,O5,Approximate,B76,,,"1,3a,7-Triazaindene, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6972,,AH -6973,c1ncc2[nH]ccc2n1,pKAH1,4.24,20,"C=2x10-5M, in acetate and formate buffers",O5,Approximate,A10,,,"1,4,6-Triazaindene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6973,,AH -6973,c1ncc2[nH]ccc2n1,pKAH2,13.16,20,"C=2x10-5M, in aq. KOH oslutions",O7,Uncertain,A10,,,"1,4,6-Triazaindene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6973,,AH -6974,c1cnc2cncnc2c1,pKAH1,4.11,20,"equilibrium pK, covalent hydration occurs",O5,Approximate,A40,,,"1,3,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6974,,AH -6974,c1cnc2cncnc2c1,pKAH1,1.36,20,"True pK, from rapid-reaction measurements",O6,Approximate,B111,,,"1,3,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp6974,,AH -6975,OC1NC=Nc2cccnc21,pKAH1,6.46,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,5-triazanaphthalene",O5,Approximate,A40,,,"1,3,5-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6975,,AH -6976,c1cc2cncnc2cn1,pKAH1,4.7,20,"C=10-3M, equilibrium pK, covalent hydration occurs",E3bg,Approximate,A40,,,"1,3,7-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6976,,AH -6976,c1cc2cncnc2cn1,pKAH1,1.81,20,"true pK, from rapid-reaction measurements",O6,Approximate,B111,,,"1,3,7-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6976,,AH -6977,OC1NC=Nc2cnccc21,pKAH1,6.35,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,7-triazanaphthalene",O5,Approximate,A40,,,"1,3,7-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6977,,AH -6979,Nc1nc(N)c2cccnc2n1,pKAH1,6.62,20,,O5,Approximate,R25,,,"1,3,8-Triazanaphthalene, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6979,,AH -6980,Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12,pKAH1,6.98,20,,O5,Approximate,R25,,,"1,3,8-Triazanaphthalene, 2,4-diamino-6-benzyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6980,,AH -6981,OC1NC=Nc2ncccc21,pKAH1,6.56,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,8-triazanaphthalene",O5,Approximate,A40,,,"1,3,8-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6981,,AH -6982,Oc1cnc2ncccc2n1,pKAH1,2.70,20,pK values of anhydrous species,O5,Approximate,A14,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6982,,AH -6982,Oc1cnc2ncccc2n1,pKAH2,7.91,20,pK values of anhydrous species,O5,Approximate,A14,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6982,,AH -6982,Oc1cnc2ncccc2n1,pKAH1,3.93,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A14,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6982,,AH -6983,Oc1ccc2nccnc2n1,pKAH1,-1.20,20,C=0.005M,O6,Uncertain,A14,,,"1,4,5-Triazanaphthalene, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6983,,AH -6983,Oc1ccc2nccnc2n1,pKAH2,9.52,20,C=0.005M,E3bg,Approximate,A14,,,"1,4,5-Triazanaphthalene, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6983,,AH -6985,Nc1cc2nccnc2cn1,pKAH1,3.13,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6985,,AH -6986,Clc1cc2nccnc2cn1,pKAH1,1.22,20,"Ho scale, aq. HCl solutions",O6,Approximate,A13,,,"1,4,6-Triazanaphthalene, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6986,,AH -6987,Cc1nc2cnccc2n(C)c1=O,pKAH1,3.95,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6987,,AH -6988,Cc1nc2ccncc2n(C)c1=O,pKAH1,4.33,20,"equilibrium pK, I=0.01",O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3,4-dihydro-2,4-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6988,,AH -6989,Oc1nc2ccncc2nc1O,pKAH1,4.05,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6989,,AH -6989,Oc1nc2ccncc2nc1O,pKAH2,8.24,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6989,,AH -6989,Oc1nc2ccncc2nc1O,pKAH3,11.63,20,I=0.01,O5,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6989,,AH -6990,Cc1nc2ccncc2nc1C,pKAH1,3.28,20,,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6990,,AH -6991,Oc1cnc2cnccc2n1,pKAH1,3.75,20,,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6991,,AH -6991,Oc1cnc2cnccc2n1,pKAH2,7.91,20,,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6991,,AH -6992,Oc1cnc2ccncc2n1,pKAH1,6.78,20,"C=0.001M, equilibrium pK",E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6992,,AH -6992,Oc1cnc2ccncc2n1,pKAH1,7.20,20,"pK of covalently hydrated species, rapid-titration",E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6992,,AH -6992,Oc1cnc2ccncc2n1,pKAH2,7.33,20,anion formation from anhydrous species,E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6992,,AH -6992,Oc1cnc2ccncc2n1,pKAH2,7.49,20,equilibrium pK for anion formation,E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6992,,AH -6993,Cc1nc2cnccc2nc1O,pKAH1,4.10,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6993,,AH -6993,Cc1nc2cnccc2nc1O,pKAH2,8.68,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6993,,AH -6994,Cc1nc2ccncc2nc1O,pKAH1,4.56,20,equilibrium pK values,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6994,,AH -6994,Cc1nc2ccncc2nc1O,pKAH2,8.33,20,equilibrium pK values,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6994,,AH -6994,Cc1nc2ccncc2nc1O,pKAH1,7.12,20,pK of covalently hydrated species,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6994,,AH -6995,Cc1cnc2ccncc2n1,pKAH1,2.82,20,true pK by rapid-flow measurements,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6995,,AH -6995,Cc1cnc2ccncc2n1,pKAH1,3.81,20,"equilibrium pK, cation covalently hydrated",E3bg,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6995,,AH -6995,Cc1cnc2ccncc2n1,pKAH1,~9.2,20,pk of covalently hydrated species,O5,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6995,,AH -6997,CC(=O)Nc1ncc2ncc(O)nc2n1,pKAH1,1.12,20,,O,Uncertain,P34,,,"pteridine, 2-acetamido-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6997,,AH -6997,CC(=O)Nc1ncc2ncc(O)nc2n1,pKAH2,6.79,20,,E3bg,Uncertain,P34,,,"pteridine, 2-acetamido-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6997,,AH -6998,CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O,pKAH1,1.04,20,Ho scale,O6,Approximate,B25,,,"pteridine, 7-acetonyl-2-amino-5-benzyl-5,6-dihydro-4-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6998,,AH -6998,CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O,pKAH2,8.59,20,Ho scale,O5,Approximate,B25,,,"pteridine, 7-acetonyl-2-amino-5-benzyl-5,6-dihydro-4-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6998,,AH -6999,CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1,pKAH1,-1.35,20,,O6,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6999,,AH -6999,CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1,pKAH2,8.36,20,,O5,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp6999,,AH -7000,CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1,pKAH1,-0.97,20,Ho scale,O6,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7000,,AH -7000,CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1,pKAH2,8.47,20,Ho scale,O5,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7000,,AH -7001,CC(=O)N1CCNc2nc(N(C)C)nc(N(C)C)c21,pKAH1,5.84,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5-acetyl-2,4-bisdimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7001,,AH -7001a,CC(=O)N1CCNc2nc(N)nc(N)c21,pKAH1,5.84,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5-acetyl-2,4-diamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7001a,,AH -7002,C=CCNc1nc(C)c2nc(C)c(C)nc2n1,pKAH1,3.77,20,,O5,Approximate,B80,,,"pteridine, 2-allylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7002,,AH -7003,Nc1ncc2nccnc2n1,pKAH1,4.35,not_stated,C=2x10-4M,Polarog.,Uncertain,K27,,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7003,,AH -7004,Nc1cnc2cncnc2n1,pKAH1,2.21,20,C=0.01M,E3bg,Approximate,B89,,,"pteridine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7004,,AH -7006,Cc1nc2c(N)nc(=O)nc-2n(Cc2ccccc2)c1C,pKAH1,5.05,4,,O5,Uncertain,P30,,,"pteridine, 4-amino-8-benzyl-2,8-dihydro-6,7-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7006,,AH -7006,Cc1nc2c(N)nc(=O)nc-2n(Cc2ccccc2)c1C,pKAH2,11.44,4,,O5,Uncertain,P30,,,"pteridine, 4-amino-8-benzyl-2,8-dihydro-6,7-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7006,,AH -7007,CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,pKAH1,-0.76,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7007,,AH -7007,CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,pKAH2,3.53,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7007,,AH -7008,COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,pKAH1,-0.4,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7008,,AH -7008,COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,pKAH2,3.36,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7008,,AH -7009,CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12,pKAH1,0.35,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7009,,AH -7009,CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12,pKAH2,3.71,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7009,,AH -7009,CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12,pKAH3,8.32,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7009,,AH -7010,Nc1ncnc2nc(Cl)cnc12,pKAH1,2.70,20,I=0.01,O5,Approximate,B89,,,"pteridine, 4-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7010,,AH -7011,Nc1cnc2c(Cl)ncnc2n1,pKAH1,0.81,20,I=0.01,O6,Approximate,B89,,,"pteridine, 7-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7011,,AH -7012,Nc1nc(O)c2ncc(Cl)nc2n1,pKAH1,1.60,20,,"O5, O6",Uncertain,P33,,,"pteridine, 2-amino-7-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7012,,AH -7012,Nc1nc(O)c2ncc(Cl)nc2n1,pKAH2,7.65,20,,"O5, O6",Uncertain,P33,,,"pteridine, 2-amino-7-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7012,,AH -7013,CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12,pKAH1,-0.17,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-cyano-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7013,,AH -7013,CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12,pKAH2,5.95,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-cyano-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7013,,AH -7014,NC1=Nc2nccnc2CN1,pKAH1,7.68,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7014,,AH -7015,NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1,pKAH1,8.49,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(4,6-dihydroxypyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7015,,AH -7017,CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1,pKAH1,8.83,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(4,4-dimethyl-2,6-dioxocyclohexyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7017,,AH -7018,Cc1nc2c(N)ncn(C)c-2nc1=O,pKAH1,1.97,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1,6-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7018,,AH -7018,Cc1nc2c(N)ncn(C)c-2nc1=O,pKAH2,13.82,20,"Ho scale, aq. HCl solutions",O7,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1,6-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7018,,AH -7019,Cc1nc2c(N)nc(=O)nc-2n(-c2ccccc2)c1C,pKAH1,4.89,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2,8-dihydro-6,7-dimethyl-2-oxo-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7019,,AH -7020,NC1=Nc2nccnc2C(O)N1,pKAH1,6.46,20,"rapid-reaction measurements, neutral molecule quickly reverts to 2-aminopteridine by loss of a molecule of water",O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7020,,AH -7021,CC1=Nc2c(O)nc(N)nc2NC1C,pKAH1,4.16,20,,E3bg,Approximate,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7021,,AH -7021,CC1=Nc2c(O)nc(N)nc2NC1C,pKAH2,11.09,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7021,,AH -7022,Cc1nc2c(O)nc(N)nc2n(C)c1=O,pKAH1,-0.20,20,,O6,Uncertain,B25,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7022,,AH -7022,Cc1nc2c(O)nc(N)nc2n(C)c1=O,pKAH2,8.54,20,,O5,Uncertain,B25,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7022,,AH -7023,CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1,pKAH1,2.89,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-7,7-dimethyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7023,,AH -7023,CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1,pKAH2,11.1,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-7,7-dimethyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7023,,AH -7024,Cc1nc2c(OC(C)C)nc(N)nc2n(CCO)c1=O,pKAH1,0.74,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-8-(2-hydroxyethyl)-4-isopropyloxy-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7024,,AH -7025,CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C,pKAH1,0.53,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-6-hydroxy-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7025,,AH -7025,CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C,pKAH2,8.53,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-6-hydroxy-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7025,,AH -7026,CC1=Nc2c(O)nc(N)nc2NC1,pKAH1,4.17,20,,E3bg,Approximate,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7026,,AH -7026,CC1=Nc2c(O)nc(N)nc2NC1,pKAH2,10.85,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7026,,AH -7027,Cn1c(N)nc2ncc(O)nc2c1=O,pKAH1,1.60,20,Insufficient details,O,Uncertain,P31,,,"pteridine, 2-amino-3,4-dihydro-6-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7027,,AH -7027,Cn1c(N)nc2ncc(O)nc2c1=O,pKAH2,6.70,20,Insufficient details,O,Uncertain,P31,,,"pteridine, 2-amino-3,4-dihydro-6-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7027,,AH -7028,CC1=Nc2c(O)nc(N)nc2NC1(C)C,pKAH1,4.24,20,,E3bg,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7028,,AH -7028,CC1=Nc2c(O)nc(N)nc2NC1(C)C,pKAH2,11.05,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7028,,AH -7030,Cc1nc2c(OC(C)C)nc(N)nc2n(C)c1=O,pKAH1,0.40,20,,O6,Uncertain,B32,,,"pteridine, 2-amino-7,8-dihydro-4-isopropyloxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7030,,AH -7031,CC(C)Oc1nc(N)nc2c1ncc(=O)n2C,pKAH1,0.17,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7031,,AH -7033,COc1cnc2nc(N)n(C)c(=O)c2n1,pKAH1,2.50,20,,O,Uncertain,P31,,,"pteridine, 2-amino-3,4-dihydro-6-methoxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7033,,AH -7034,COc1nc(N)nc2c1ncc(=O)n2C,pKAH1,0.21,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7034,,AH -7035,Cn1ccnc2c(=O)nc(N)nc1-2,pKAH1,5.32,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7035,,AH -7035,Cn1ccnc2c(=O)nc(N)nc1-2,pKAH2,12.37,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7035,,AH -7036,Cn1c(=O)cnc2cnc(N)nc21,pKAH1,2.05,,,O,Uncertain,P34,,,"pteridine, 2-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7036,,AH -7037,Cn1c(=O)nc(N)c2nccnc21,pKAH1,2.79,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7037,,AH -7038,Cn1cnc(N)c2ncc(=O)nc1-2,pKAH1,1.70,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7038,,AH -7038,Cn1cnc(N)c2ncc(=O)nc1-2,pKAH2,13.24,20,"Ho scale, aq. HCl solutions",O7,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7038,,AH -7039,Cn1c(=O)cnc2c(N)ncnc21,pKAH1,2.15,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7039,,AH -7040,Cn1cnc(=O)c2ncc(N)nc21,pKAH1,2.33,20,I=0.01,O5,Approximate,B89,,,"pteridine, 7-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7040,,AH -7041,Cn1c(N)cnc2c(=O)ncnc1-2,pKAH1,6.28,20,I=0.01,O5,Approximate,B89,,,"pteridine, 7-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7041,,AH -7042,Cn1c2nc(N)nc(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,pKAH1,5.34,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7042,,AH -7042,Cn1c2nc(N)nc(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,pKAH2,11.76,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7042,,AH -7043,NC1=Nc2nccnc2C(C[N+](=O)[O-])N1,pKAH1,7.20,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7043,,AH -7044,NC1=Nc2nccnc2C(c2c(O)nc(O)nc2O)N1,pKAH1,8.39,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(2,4,6-trihydroxypyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7044,,AH -7045,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,pKAH1,6.13,20,C=0.001M,E3bg,Approximate,P29,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7045,,AH -7045,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,pKAH2,11.94,20,C=0.001M,O5,Approximate,P29,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7045,,AH -7046,Cc1nc2c(N)nc(=O)n(C)c2nc1C,pKAH1,3.38,20,,O5,Approximate,P30,,,"pteridine, 4-amino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7046,,AH -7047,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,pKAH1,0.82,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7047,,AH -7047,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,pKAH2,8.46,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7047,,AH -7047,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,pKAH3,12.2,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7047,,AH -7048,Cc1nc2nc(N)nc(O)c2nc1O,pKAH1,2.17,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7048,,AH -7048,Cc1nc2nc(N)nc(O)c2nc1O,pKAH2,7.56,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7048,,AH -7048,Cc1nc2nc(N)nc(O)c2nc1O,pKAH3,9.60,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7048,,AH -7049,CN(C)c1nc(N)nc2nccnc12,pKAH1,6.06,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2-amino-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7049,,AH -7050,CN(C)c1nc(N)c2nccnc2n1,pKAH1,5.34,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 4-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7050,,AH -7051,CN(C)c1nc(N)nc2ncc(=O)[nH]c12,pKAH1,4.90,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2-amino-4-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7051,,AH -7051,CN(C)c1nc(N)nc2ncc(=O)[nH]c12,pKAH2,7.50,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2-amino-4-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7051,,AH -7052,CN(C)c1nc(N)nc2[nH]c(=O)cnc12,pKAH1,2.69,20,,O,Uncertain,K30,,,"pteridine, 2-amino-4-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7052,,AH -7052,CN(C)c1nc(N)nc2[nH]c(=O)cnc12,pKAH2,8.45,20,,O,Uncertain,K30,,,"pteridine, 2-amino-4-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7052,,AH -7053,CN(C)c1nc(N)c2[nH]c(=O)cnc2n1,pKAH1,4.40,20,C=0.001M,E3bg,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7053,,AH -7053,CN(C)c1nc(N)c2[nH]c(=O)cnc2n1,pKAH2,7.36,20,C=0.001M,E3bg,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7053,,AH -7054,CN(C)c1nc(N)c2ncc(=O)[nH]c2n1,pKAH1,2.57,,,O,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7054,,AH -7054,CN(C)c1nc(N)c2ncc(=O)[nH]c2n1,pKAH2,8.81,,,O,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7054,,AH -7055,CCOc1cnc2nc(N)nc(O)c2n1,pKAH1,2.52,20,,O,Uncertain,P31,,,"pteridine, 2-amino-6-ethoxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7055,,AH -7055,CCOc1cnc2nc(N)nc(O)c2n1,pKAH2,8.23,20,,O,Uncertain,P31,,,"pteridine, 2-amino-6-ethoxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7055,,AH -7056,CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O,pKAH1,-0.46,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7056,,AH -7057,CCOC(=O)c1nc2c(OC)nc(N)nc2n(C)c1=O,pKAH1,-0.60,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7057,,AH -7058,CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2nc1O,pKAH1,0.35,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7058,,AH -7058,CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2nc1O,pKAH2,7.8,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7058,,AH -7059,CC1N(C)c2c(nc(N)n(C)c2=O)NC1(C)C,pKAH1,5.75,20,,O,Uncertain,P27,,,"pteridine, 2-amino-3,4,5,6,7,8-hexahydro-3,5,6,7,7-pentamethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7059,,AH -7060,Nc1ncc2ncc(O)nc2n1,pKAH1,1.50,20,,O,Uncertain,P34,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7060,,AH -7060,Nc1ncc2ncc(O)nc2n1,pKAH2,7.50,20,,E3bg,Uncertain,P34,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7060,,AH -7061,Nc1nc(O)nc2nccnc12,pKAH1,3.05,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7061,,AH -7061,Nc1nc(O)nc2nccnc12,pKAH2,10.24,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7061,,AH -7062,Nc1ncnc2ncc(O)nc12,pKAH1,3.39,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7062,,AH -7063,Nc1ncnc2nc(O)cnc12,pKAH1,2.27,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7063,,AH -7063,Nc1ncnc2nc(O)cnc12,pKAH2,7.52,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7063,,AH -7064,Nc1cnc2c(O)ncnc2n1,pKAH1,1.23,20,"Ho scale, aq. HCl solutions",O6,Approximate,B89,,,"pteridine, 7-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7064,,AH -7064,Nc1cnc2c(O)ncnc2n1,pKAH2,8.92,20,I=0.01,O5,Approximate,B89,,,"pteridine, 7-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7064,,AH -7065,Cc1nc2nc(O)nc(N)c2nc1C,pKAH1,3.41,20,,O5,Approximate,P30,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7065,,AH -7065,Cc1nc2nc(O)nc(N)c2nc1C,pKAH2,10.53,20,,O5,Approximate,P30,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7065,,AH -7066,CC(C)Oc1nc(N)nc2nc(O)cnc12,pKAH1,0.74,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7066,,AH -7066,CC(C)Oc1nc(N)nc2nc(O)cnc12,pKAH2,7.60,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7066,,AH -7067,Cc1nc2c(OC(C)C)nc(N)nc2nc1O,pKAH1,1.14,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7067,,AH -7067,Cc1nc2c(OC(C)C)nc(N)nc2nc1O,pKAH2,7.8,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7067,,AH -7068,COc1cnc2nc(N)nc(O)c2n1,pKAH1,2.37,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7068,,AH -7068,COc1cnc2nc(N)nc(O)c2n1,pKAH2,8.15,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7068,,AH -7069,Cc1nc2c(N)ncnc2nc1O,pKAH1,2.80,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7069,,AH -7069,Cc1nc2c(N)ncnc2nc1O,pKAH2,8.13,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7069,,AH -7070,CSc1nc(N)c2ncc(O)nc2n1,pKAH1,1.56,20,,O6,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7070,,AH -7071,CCCOc1cnc2nc(N)nc(O)c2n1,pKAH1,2.37,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-n-propyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7071,,AH -7071,CCCOc1cnc2nc(N)nc(O)c2n1,pKAH2,8.10,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-n-propyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7071,,AH -7072,COc1nc(N)c2nccnc2n1,pKAH1,3.25,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7072,,AH -7073,COc1cnc2c(N)ncnc2n1,pKAH1,2.00,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7073,,AH -7074,COc1nc(N)c2nc(C)c(C)nc2n1,pKAH1,3.56,20,,O5,Approximate,P30,,,"pteridine, 4-amino-2-methoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7074,,AH -7075,CNc1ncnc2nc(N)cnc12,pKAH1,5.08,20,C=0.01M,E3bg,Approximate,B89,,,"pteridine, 7-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7075,,AH -7076,Cc1nc2c(=O)[nH]c(N)nc2n(C)c1=O,pKAH1,-0.20,20,"C=2x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7076,,AH -7076,Cc1nc2c(=O)[nH]c(N)nc2n(C)c1=O,pKAH2,8.54,20,C=2x10-5M. I=0.01,O5,Uncertain,B20,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7076,,AH -7077,Cn1c(N)nc2c(c1=O)N=C(O)C(C)(C)N2,pKAH1,1.34,20,,O,Uncertain,P27,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6-hydroxy-3,7,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7077,,AH -7077,Cn1c(N)nc2c(c1=O)N=C(O)C(C)(C)N2,pKAH2,13.51,20,,O,Uncertain,P27,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6-hydroxy-3,7,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7077,,AH -7078,CC1=Nc2c(nc(N)n(C)c2=O)NC1(C)C,pKAH1,4.13,20,,E3bg,Uncertain,P37,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-3,6,7,7-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7078,,AH -7079,Cc1nc2nc(N)n(C)c(=O)c2n(C)c1=O,pKAH1,2.0,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-3,4,5,6-tetrahydro-3,5,7-trimethyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7079,,AH -7080,Oc1nc(Nc2ccccc2)c2nccnc2n1,pKAH1,1.76,20,,"O5, O6",Uncertain,P30,,,"pteridine, 4-anilino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7080,,AH -7080,Oc1nc(Nc2ccccc2)c2nccnc2n1,pKAH2,11.49,20,,"O5, O6",Uncertain,P30,,,"pteridine, 4-anilino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7080,,AH -7081,CN(C)c1nc2c(c(N(C)C)n1)N(C(=O)c1ccccc1)CCN2,pKAH1,5.66,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5-benzoyl-2,4-bisdimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7081,,AH -7082,Oc1nc(NCc2ccccc2)c2nccnc2n1,pKAH1,2.04,20,,"O6, O7",Uncertain,P30,,,"pteridine, 4-benzylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7082,,AH -7082,Oc1nc(NCc2ccccc2)c2nccnc2n1,pKAH2,12.41,20,,"O6, O7",Uncertain,P30,,,"pteridine, 4-benzylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7082,,AH -7083,CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C,pKAH1,0.25,20,,O6,Uncertain,P28,,,"pteridine, 8-benzyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7083,,AH -7083,CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C,pKAH2,9.04,20,,E3bg,Approximate,P28,,,"pteridine, 8-benzyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7083,,AH -7084,O=c1cnc2cncnc2n1Cc1ccccc1,pKAH1,0.79,20,,O6,Approximate,B83,,,"pteridine, 8-benzyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7084,,AH -7085,CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2,pKAH1,0.15,20,,O6,Approximate,P28,,,"pteridine, 8-benzyl-3-ethyl-3,4,7,8-tetrahydro-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7085,,AH -7085,CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2,pKAH2,0.95,20,,O5,Approximate,P28,,,"pteridine, 8-benzyl-3-ethyl-3,4,7,8-tetrahydro-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7085,,AH -7086,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2Cc1ccccc1,pKAH1,-0.57,20,,O6,Uncertain,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7086,,AH -7086,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2Cc1ccccc1,pKAH2,10.10,20,,O5,Uncertain,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7086,,AH -7087,Cn1c(O)nc2c(c1=O)N=CCN2Cc1ccccc1,pKAH1,-0.69,20,,O6,Uncertain,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7087,,AH -7087,Cn1c(O)nc2c(c1=O)N=CCN2Cc1ccccc1,pKAH2,9.95,20,,O5,Approximate,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7087,,AH -7088,CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C,pKAH1,0.10,20,,O6,Approximate,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7088,,AH -7088,CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C,pKAH2,9.37,20,,O5,Approximate,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7088,,AH -7089,CC(=O)Nc1nc(NC(C)=O)c2nccnc2n1,pKAH1,2.02,20,,O,Uncertain,K29,,,"pteridine, 2,4-bisacetamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7089,,AH -7090,CC(=O)Nc1nc(NC(C)=O)c2c(n1)N(C(C)=O)CCN2C(C)=O,pKAH1,2.12,20,,O8,Uncertain,K29,,,"pteridine, 2,4-bisacetamido-5,8-diacetyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7090,,AH -7091,CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1,pKAH1,5.10,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-bisdimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7091,,AH -7091,CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1,pKAH2,8.02,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-bisdimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7091,,AH -7092,CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1,pKAH1,2.78,20,,O,Uncertain,K30,,,"pteridine, 2,4-bisdimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7092,,AH -7092,CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1,pKAH2,9.37,20,,O,Uncertain,K30,,,"pteridine, 2,4-bisdimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7092,,AH -7093,CN(C)c1nc2c(c(N(C)C)n1)NC(=O)CN2,pKAH1,5.16,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-bisdimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7093,,AH -7094,CNc1nc(NC)c2nccnc2n1,pKAH1,6.15,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7094,,AH -7095,CCCCNc1ncc2nccnc2n1,pKAH1,3.97,20,C=0.001M,E3bg,Approximate,B80,,,"pteridine, 2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7095,,AH -7096,CCC(C)Nc1ncc2nccnc2n1,pKAH1,3.75,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-sec-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7096,,AH -7097,CC(C)(C)Nc1ncc2nccnc2n1,pKAH1,3.33,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7097,,AH -7098,CCC(C)Nc1nc(C)c2nc(C)c(C)nc2n1,pKAH1,3.25,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-sec-butylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7098,,AH -7099,Clc1cnc2ncncc2n1,pKAH1,3.67,20,"equilibrium pK, cation covalently hydrated",O5,Uncertain,A16,,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7099,,AH -7099,Clc1cnc2ncncc2n1,pKAH1(cat+),4.17,20,pK value of covalently hydrated species,O5,Uncertain,A16,,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7099,,AH -7100,Clc1cnc2cncnc2n1,pKAH1,3.21,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A16,,,"pteridine, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7100,,AH -7100,Clc1cnc2cncnc2n1,pKAH1(cat+),3.74,20,pK value of covalently hydrated species,O5,Uncertain,A16,,,"pteridine, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7100,,AH -7101,Cc1nc2cnc(N(C)C)nc2n(C2CCCCC2)c1=O,pKAH1,2.77,20,,O,Uncertain,P26,,,"pteridine, 8-cyclohexyl-2-dimethylamino-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7101,,AH -7103,Nc1nc2cncnc2nc1N,pKAH1,3.49,20,I=0.01,O5,Approximate,A17,,,"pteridine, 6,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7103,,AH -7103,Nc1nc2cncnc2nc1N,pKAH2,-0.35,20,Ho scale,O6,Uncertain,A17,,,"pteridine, 6,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7103,,AH -7104,Nc1nc(N)c2c(n1)NCCN2C(=O)c1ccccc1,pKAH1,5.91,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5-benzoyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7104,,AH -7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,pKAH1,1.94,20,I=0.1,O5,Approximate,B74,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7105,,AH -7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,pKAH2,5.17,20,I=0.1,O5,Approximate,B74,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7105,,AH -7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,pKAH1,1.4,not_stated,I=0.1,O,Uncertain,D13,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7105,,AH -7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,pKAH2,5.0,not_stated,I=0.1,O,Uncertain,D13,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7105,,AH -7106,Nc1nc(N)c2c(n1)NCCN2C(=O)CCl,pKAH1,5.70,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5-chloroacetyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7106,,AH -7107,CC(C)Oc1nc(N)nc2nc(N)c(C#N)nc12,pKAH1,4.10,20,,O5,Uncertain,P32,,,"pteridine, 2,7-diamino-6-cyano-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7107,,AH -7108,COC1=Nc2c(N)nc(N)nc2NC1,pKAH1,6.14,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-diamino-7,8-dihydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7108,,AH -7109,Nc1nc(N)c2[nH]c(=O)cnc2n1,pKAH1,4.49,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7109,,AH -7109,Nc1nc(N)c2[nH]c(=O)cnc2n1,pKAH2,7.1,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7109,,AH -7110,Nc1nc(N)c2ncc(=O)[nH]c2n1,pKAH1,2.74,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7110,,AH -7110,Nc1nc(N)c2ncc(=O)[nH]c2n1,pKAH2,7.89,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7110,,AH -7111,Nc1nc(N)c2c(n1)NCCN2C=O,pKAH1,5.76,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5-formyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7111,,AH -7112,COc1cnc2nc(N)nc(N)c2n1,pKAH1,5.51,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7112,,AH -7113,Nc1nc(N)c2c(n1)NCCN2,pKAH1,6.71,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7113,,AH -7114,Nc1nc(N)c2c(n1)NCC(=O)N2,pKAH1,5.34,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7114,,AH -7116,Clc1nc2cncnc2nc1Cl,pKAH1,3.22,20,"equilibrium pK, cation covalently hydrated",O5,Uncertain,A16,,,"pteridine, 6,7-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7116,,AH -7116,Clc1nc2cncnc2nc1Cl,pKAH1(cat+),3.67,20,pk value of covalently hydrated species,O5,Uncertain,A16,,,"pteridine, 6,7-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7116,,AH -7118,CCN(CC)c1ncc2nccnc2n1,pKAH1,3.13,20,,O5,Approximate,B80,,,"pteridine, 2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7118,,AH -7119,C1=Nc2nccnc2CN1,pKAH1,6.36,20,C=5x10-5M,O5,Approximate,A21,,,"pteridine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7119,,AH -7120,Cc1nc2c(O)nc(=O)n(C)c2nc1O,pKAH1,-1.3,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 3.74, 10.63",O6,Uncertain,P49,,,"pteridine, 1,2-dihydro-4,7-dihydroxy-1,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7120,,AH -7121,Cc1nc2c(=O)n(C)c(O)nc2nc1O,pKAH1,-1.4,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.21, 10.45",O6,Uncertain,P49,,,"pteridine, 3,4-dihydro-2,7-dihydroxy-3,6-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7121,,AH -7122,Cc1nc2c(O)nc(O)nc2n(C)c1=O,pKAH1,-1.65,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.32, 13.18",O6,Uncertain,P49,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7122,,AH -7124,OCCN1CC=Nc2c(O)nc(O)nc21,pKAH1,-0.50,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7124,,AH -7124,OCCN1CC=Nc2c(O)nc(O)nc21,pKAH2,9.70,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7124,,AH -7125,CC1=Nc2c(O)nc(O)nc2N(CCO)C1C,pKAH1,0.50,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7125,,AH -7125,CC1=Nc2c(O)nc(O)nc2N(CCO)C1C,pKAH2,9.35,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7125,,AH -7126,OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,pKAH1,-0.13,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7126,,AH -7126,OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,pKAH2,7.89,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7126,,AH -7127,CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C,pKAH1,0.72,20,,O6,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-diisopropyl-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7127,,AH -7127,CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C,pKAH2,8.98,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-diisopropyl-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7127,,AH -7128,Cc1nc2c(O)nc(O)nc2n(CCO)c1=O,pKAH1,-1.94,20,Ho scale,O6,Uncertain,B25,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7128,,AH -7128,Cc1nc2c(O)nc(O)nc2n(CCO)c1=O,pKAH2,4.02,20,I=0.01,O5,Approximate,B25,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7128,,AH -7128,Cc1nc2c(O)nc(O)nc2n(CCO)c1=O,pKAH3,13.35,20,I=0.01,O7,Approximate,B25,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7128,,AH -7129,CN1CC=Nc2c(O)nc(O)nc21,pKAH1,-0.10,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7129,,AH -7129,CN1CC=Nc2c(O)nc(O)nc21,pKAH2,9.89,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7129,,AH -7130,CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,pKAH1,0.36,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7130,,AH -7130,CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,pKAH2,9.69,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7130,,AH -7131,Cn1c(=O)nc(O)c2ncc(O)nc21,pKAH1,-2.4,4,"Ho scale , aq. H2SO4 solutions, Acidic pK values at 3.33, 10.50",O6,Uncertain,P49,,,"pteridine, 1,2-dihydro-4,7-dihydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7131,,AH -7132,Cn1c(O)nc2nc(O)cnc2c1=O,pKAH1,-2.8,20,"Ho scale , aq. H2SO4 solutions, Acidic pK values at, 3.68, 10.20",O6,Uncertain,P49,,,"pteridine, 3,4-dihydro-2,7-dihydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7132,,AH -7133,Cn1c(=O)cnc2c(O)nc(O)nc21,pKAH1,-3,20,"Ho scale , aq. H2SO4 solutions, Acidic pK values at 3.62, 12.98",O6,Uncertain,P49,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7133,,AH -7134,CC1=Nc2c(O)nc(O)nc2N(C)C1C,pKAH1,0.85,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7134,,AH -7134,CC1=Nc2c(O)nc(O)nc2N(C)C1C,pKAH2,9.90,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7134,,AH -7135,OC1=Nc2ncncc2NC1,pKAH1,3.31,20,I=0.01,O5,Approximate,A18,,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7135,,AH -7136,CC1=Nc2nc(C)c(C)nc2C(C)(O)N1,pKAH1,6.71,20,"rapid-reaction measurements of pKa of “hydrated 2,4,6,7-tetramethylpteridine""",O5,Approximate,A26,,,"pteridine, 3,4-dihydro-4-hydroxy-2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7136,,AH -7137,Cc1nc2c(OC(C)C)nc(=N)nc-2n(C)c1C,pKAH1,7.81,20,,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-isopropyloxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7137,,AH -7138,COc1nc(=N)nc2n(C)c(C)c(C)nc1-2,pKAH1(cat-ringN),7.33,20,equilibrium between cation and ring-opened neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7138,,AH -7138,COc1nc(=N)nc2n(C)c(C)c(C)nc1-2,pKAH1(ringcat-ringN),3.83,20,equilibrium between ring-opened cation and ring-opened neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7138,,AH -7138,COc1nc(=N)nc2n(C)c(C)c(C)nc1-2,pKAH1(cat-N),9.97,20,equilibrium between cation and anhydrous neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7138,,AH -7139,Cn1cncc2ncc(=N)nc1-2,pKAH1,8.28,20,I=0.01,O5,Approximate,B89,,,"pteridine, 1,7-dihydro-7-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7139,,AH -7140,Cn1cnc2nc(=N)cnc-2c1,pKAH1,6.77,20,I=0.01,O5,Approximate,B89,,,"pteridine, 3,7-dihydro-7-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7140,,AH -7141,CC1=Nc2nccnc2CN1,pKAH1,7.26,20,"C=5x10-5M, I=0.01",O5,Approximate,A21,,,"pteridine, 3,4-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7141,,AH -7142,Cc1cnc2c(n1)CNC=N2,pKAH1,6.66,20,"C=5x10-5M, I=0.01",O5,Approximate,A21,,,"pteridine, 3,4-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7142,,AH -7143,CSC1=Nc2nccnc2CN1,pKAH1,4.96,20,I=0.01,O5,Approximate,A20,,,"pteridine, 3,4-dihydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7143,,AH -7144,Oc1nc2cncnc2nc1O,pKAH1,0.90,20,"Ho scale, aq. HCl solutions",O6,Approximate,A17,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7144,,AH -7145,CNc1nc(O)c2nc(C)c(O)nc2n1,pKAH1,2.15,not_stated,From change of fluorescence spectrum with pH,O,Uncertain,K28,,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7145,,AH -7145,CNc1nc(O)c2nc(C)c(O)nc2n1,pKAH2,7.75,not_stated,From change of fluorescence spectrum with pH,O,Uncertain,K28,,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7145,,AH -7145,CNc1nc(O)c2nc(C)c(O)nc2n1,pKAH3,9.94,not_stated,From change of fluorescence spectrum with pH,O,Uncertain,K28,,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7145,,AH -7146,Sc1nc2cncnc2nc1S,pKAH1,0.74,20,,"O5, O6",Approximate,A17,,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7146,,AH -7146,Sc1nc2cncnc2nc1S,pKAH2,5.21,20,,"O5, O6",Approximate,A17,,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7146,,AH -7146,Sc1nc2cncnc2nc1S,pKAH3,8.14,20,,"O5, O6",Approximate,A17,,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7146,,AH -7147,Cc1nc2cnc(N(C)C)nc2n(C)c1=O,pKAH1,2.62,20,,O,Uncertain,P26,,,"pteridine, 2-dimethylamino-7,8-dihydro-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7147,,AH -7148,Cc1nc2c(N(C)C)ncnc2n(C)c1=O,pKAH1,2.42,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7,8-dihydro-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7148,,AH -7149,Cc1nc2c(=O)nc(N(C)C)nc-2n(CCO)c1C,pKAH1,5.80,20,,O5,Approximate,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7149,,AH -7149,Cc1nc2c(=O)nc(N(C)C)nc-2n(CCO)c1C,pKAH2,12.59,20,,O6,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7149,,AH -7150,CN(C)c1nc2n(CCO)ccnc-2c(=O)n1,pKAH1,5.17,20,C=0.001M,E3bg,Approximate,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7150,,AH -7150,CN(C)c1nc2n(CCO)ccnc-2c(=O)n1,pKAH2,12.89,20,C=0.001M,O7,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7150,,AH -7151,CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,pKAH1,4.91,20,,O5,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7151,,AH -7151,CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,pKAH2,11.66,20,,O5,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7151,,AH -7152,CN(C)c1nc2n(C)ccnc-2c(=O)n1,pKAH1,5.09,20,C=0.001 M,E3bg,Approximate,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7152,,AH -7152,CN(C)c1nc2n(C)ccnc-2c(=O)n1,pKAH2,13.32,20,C=0.001 M,O7,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7152,,AH -7153,CN(C)c1ncnc2c1ncc(=O)n2C,pKAH1,2.10,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7153,,AH -7154,CN(C)c1nc2n(C)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,pKAH1,5.20,20,,"O5, O7",Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7154,,AH -7154,CN(C)c1nc2n(C)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,pKAH2,13.01,20,,"O5, O7",Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7154,,AH -7155,Cc1nc2c(N(C)C)ncnc2n(-c2ccccn2)c1=O,pKAH1,2.04,20,,O6,Uncertain,B107,,,"pteridine, 4-dimethylamino-7,8-dihydro-6-methyl-7-oxo-8-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7155,,AH -7156,Cc1nc2c(N(C)C)nc(=O)n(C)c2nc1C,pKAH1,3.28,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7156,,AH -7157,CCn1c(=O)cnc2cnc(N(C)C)nc21,pKAH1,2.14,20,No details,O,Uncertain,P34,,,"pteridine, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7157,,AH -7157,CCn1c(=O)cnc2cnc(N(C)C)nc21,pKAH1,2.3,20,No details,,Uncertain,P36,,,"pteridine, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7157,,AH -7158,CN(C)c1ncc2ncc(O)nc2n1,pKAH1,2.02,20,,O,Uncertain,P34,,,"pteridine, 2-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7158,,AH -7158,CN(C)c1ncc2ncc(O)nc2n1,pKAH2,7.97,20,,E3bg,Uncertain,P34,,,"pteridine, 2-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7158,,AH -7159,CN(C)c1nc(O)nc2nccnc12,pKAH1,2.72,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7159,,AH -7159,CN(C)c1nc(O)nc2nccnc12,pKAH2,10.43,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7159,,AH -7160,CN(C)c1ncnc2ncc(O)nc12,pKAH1,3.85,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7160,,AH -7161,CN(C)c1ncnc2nc(O)cnc12,pKAH1,2.18,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7161,,AH -7161,CN(C)c1ncnc2nc(O)cnc12,pKAH2,7.50,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7161,,AH -7162,Cc1nc2nc(O)nc(N(C)C)c2nc1C,pKAH1,3.26,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7162,,AH -7162,Cc1nc2nc(O)nc(N(C)C)c2nc1C,pKAH2,10.58,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7162,,AH -7163,CSc1nc(N(C)C)c2ncc(O)nc2n1,pKAH1,2.24,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7163,,AH -7163,CSc1nc(N(C)C)c2ncc(O)nc2n1,pKAH2,7.78,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7163,,AH -7164,COc1cnc2c(N(C)C)ncnc2n1,pKAH1,2.00,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7164,,AH -7165,CC1(C)CC(=O)C(C2Nc3cncnc3N=C2O)C(=O)C1,pKAH1,3.30,20,I=0.01,O5,Approximate,A18,,,"pteridine, 6-(4,4-dimethyl-2,6-dioxocyclohexyl)-5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7165,,AH -7166,Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O,pKAH1,2.14,20,,O,Uncertain,P26,,,"pteridine, 2-dimethylamino-8-(β-D-galactopyranosyl)-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7166,,AH -7167,Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O,pKAH1,1.99,20,,O,Uncertain,P26,,,"pteridine, 2-dimethylamino-8-(β-D-glucopyranosyl)-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7167,,AH -7168,CCOC(=O)c1ncc2nccnc2n1,pKAH1,2.73,20,C=3x10-5M. equilibrium pK involving covalently hydrated species,E3bg,Approximate,A21,,,"pteridine, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7168,,AH -7170,CCOC(=O)c1ncnc2ncc(C)nc12,pKAH1,3.69,20,I=0.016 1,O5,Approximate,C20,,,"pteridine, 4-ethoxycarbonyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7170,,AH -7171,CCOC(=O)c1ncnc2nc(C)cnc12,pKAH1,3.69,20,"C=0.04M, equilibrium pK",E3bg,Approximate,C20,,,"pteridine, 4-ethoxycarbonyl-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7171,,AH -7172,CCOC(=O)C(C(C)=O)C1C=Nc2ncncc2N1,pKAH1,3.11,20,I=0.01,O5,Approximate,A18,,,"pteridine, 6-(1-ethoxycarbonyl-2-oxopropyl)-5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7172,,AH -7173,CCOC(=O)C1NCc2nccnc2N1,pKAH1,3.31,20,C=0.001M,E3bg,Approximate,A21,,,"pteridine, 2-ethoxycarbonyl-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7173,,AH -7174,CCOC(=O)c1ncc2c(n1)NC(O)C(O)N2,pKAH1,3.73,20,Insufficient details,O,Uncertain,C20a,,,"pteridine, 2-ethoxycarbonyl-5,6,7,8-tetrahydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7174,,AH -7175,CCN1CC=Nc2c(O)nc(O)nc21,pKAH1,-0.10,20,,O6,Uncertain,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7175,,AH -7175,CCN1CC=Nc2c(O)nc(O)nc21,pKAH2,10.15,20,,E3bg,Approximate,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7175,,AH -7176,CCN1c2nc(O)nc(O)c2N=C(C)C1C,pKAH1,0.90,20,,O6,Uncertain,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7176,,AH -7176,CCN1c2nc(O)nc(O)c2N=C(C)C1C,pKAH2,10.12,20,,E3bg,Approximate,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7176,,AH -7177,CCNc1nc(C)c2ncc(=O)n(CC)c2n1,pKAH1,2.97,,No details,,Uncertain,P36,,,"pteridine, 8-ethyl-2-ethylamino-7,8-dihydro-4-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7177,,AH -7178,CCNc1ncc2ncc(=O)n(CC)c2n1,pKAH1,2.50,,No details,,Uncertain,P36,,,"pteridine, 8-ethyl-2-ethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7178,,AH -7179,CCNc1ncc2c(n1)N(CC)C(=O)CN2,pKAH1,5.13,,No details,,Uncertain,P36,,,"pteridine, 8-ethyl-2-ethylamino-5,6,7,8-tetrahydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7179,,AH -7180,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O,pKAH1,-1.94,20,"C=1.8x10-5M, in aq. HCl and H2SO4 solutions",O6,Uncertain,B20,,,"pteridine, 1,2,3,4,7,8-hexahydro-8-(2-hydroxyethyl)-6-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7180,,AH -7181,Cc1nc2c(=O)n(C)c(=O)n(C)c2n(C)c1=O,pKAH1,-1.5,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4,7,8-hexahydro-1,3,6,8-tetramethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7181,,AH -7182,Cn1c(=O)c2ncc(=O)n(C)c2n(C)c1=O,pKAH1,-2.8,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4,7,8-hexahydro-1,3,8-trimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7182,,AH -7183,Cc1nc2nc(O)nc(NCCO)c2nc1C,pKAH1,2.71,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-(2-hydroxyethylamino)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7183,,AH -7183,Cc1nc2nc(O)nc(NCCO)c2nc1C,pKAH2,11.19,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-(2-hydroxyethylamino)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7183,,AH -7184,Oc1nc2cncnc2nc1S,pKAH1,0.98,20,,"O5, O6",Approximate,A17,,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7184,,AH -7184,Oc1nc2cncnc2nc1S,pKAH2,6.00,20,,"O5, O6",Approximate,A17,,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7184,,AH -7184,Oc1nc2cncnc2nc1S,pKAH3,9.75,20,,"O5, O6",Approximate,A17,,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7184,,AH -7185,Oc1nc2ncncc2nc1S,pKAH1,0.76,20,,"O5, O6",Approximate,A17,,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7185,,AH -7185,Oc1nc2ncncc2nc1S,pKAH2,5.64,20,,"O5, O6",Approximate,A17,,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7185,,AH -7185,Oc1nc2ncncc2nc1S,pKAH3,9.42,20,,"O5, O6",Approximate,A17,,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7185,,AH -7186,Cc1nc2cncnc2nc1O,pKAH1,1.20,20,"Ho scale, aq. HCl solutions",O6,Approximate,A22,,,"pteridine, 7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7186,,AH -7187,CNc1nc(O)nc2nccnc12,pKAH1,2.62,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7187,,AH -7187,CNc1nc(O)nc2nccnc12,pKAH2,11.79,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7187,,AH -7188,CNc1ncnc2ncc(O)nc12,pKAH1,3.46,20,,O5,Uncertain,S43,,,"pteridine, 6-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7188,,AH -7189,CNc1ncc2ncc(O)nc2n1,pKAH1,2.08,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 7-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7189,,AH -7189,CNc1ncc2ncc(O)nc2n1,pKAH2,7.64,20,I=0.01,O5,Approximate,B90,,,"pteridine, 7-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7189,,AH -7190,CNc1ncnc2nc(O)cnc12,pKAH1,2.22,20,,O5,Uncertain,S43,,,"pteridine, 7-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7190,,AH -7190,CNc1ncnc2nc(O)cnc12,pKAH2,7.54,20,,O5,Uncertain,S43,,,"pteridine, 7-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7190,,AH -7191,Cc1nc2nc(NCC(C)C)nc(C)c2nc1C,pKAH1,3.08,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-isobutylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7191,,AH -7192,Sc1cnc2ncncc2n1,pKAH1,3.01,20,I=0.01,O5,Approximate,A17,,,"pteridine, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7192,,AH -7192,Sc1cnc2ncncc2n1,pKAH2,5.83,20,equilibrium pK for anion formation,O5,Approximate,A17,,,"pteridine, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7192,,AH -7193,Cc1cnc2ncncc2n1,pKAH1,3.89,20,"I=0.001M, equilibrium pK involving covalently hydrated species",E3bg,Approximate,A21,,,"pteridine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7193,,AH -7193,Cc1cnc2ncncc2n1,pKAH1(cat+),4.98,20,"pK of covalently hydrated species, determined by rapid-reaction technique",E3bg,Approximate,A21,,,"pteridine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7193,,AH -7194,CNc1cnc2cncnc2n1,pKAH1,2.51,20,,O5,Approximate,B89,,,"pteridine, 7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7194,,AH -7195,CSc1cnc2ncncc2n1,pKAH1,3.22,20,I=0.01,O5,Approximate,A17,,,"pteridine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7195,,AH -7196,CCCNc1ncc2nccnc2n1,pKAH1,3.73,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7196,,AH -7198,CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,pKAH1,1.68,20,,O,Uncertain,P26,,,"pteridine, 8-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-2-dimethylamino-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7198,,AH -7199,CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,pKAH1,2.56,20,,O,Uncertain,P34,,,"pteridine, 7-(2,3,4,6-tetraacetyl-β-D-glucopyranosyloxy)-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7199,,AH -7200,CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,pKAH1,1.81,20,,O,Uncertain,P34,,,"pteridine, 7-(2,3,4,6-tetraacetyl-β-D-glucopyranosyloxy)-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7200,,AH -7201,c1cnc2c(n1)CNCN2,pKAH1,5.62,20,C=0.001 M,E3bg,Approximate,A21,,,"pteridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7201,,AH -7201,c1cnc2c(n1)CNCN2,pKAH2,0.10,20,"C=5x10-5M, Ho scale, aq. HCl solutions",O6,Approximate,A21,,,"pteridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7201,,AH -7202,OC1Nc2cncnc2NC1O,pKAH1,5.12,20,neutral molecule reverts to pteridine on standing,O5,Uncertain,A26,,,"pteridine, 5,6,7,8-tetrahydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7202,,AH -7203,CNc1ncnc2c1n(C)c(=O)c(=O)n2C,pKAH1,1.53,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 5,6,7,8-tetrahydro-5,8-dimethyl-4-methylamino-6,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7203,,AH -7204,Cn1c(=O)c2ncc(O)nc2n(C)c1=O,pKAH1,-2.1,20,"Ho scale, aq. H2SO4 solutions. Acidic pk value at 3.41. pk values of tautomeric forms are also given",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7204,,AH -7205,Cn1c(O)nc2c(ncc(=O)n2C)c1=O,pKAH1,-3.0,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 3.66",O6,Uncertain,P49,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7205,,AH -7206,CN1c2nc(O)n(C)c(=O)c2N=C(c2ccccc2)C1c1ccccc1,pKAH1,0.20,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7206,,AH -7206,CN1c2nc(O)n(C)c(=O)c2N=C(c2ccccc2)C1c1ccccc1,pKAH2,10.30,20,,O5,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7206,,AH -7207,CN1CC=Nc2c1ncn(C)c2=O,pKAH1,0.06,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7207,,AH -7207,CN1CC=Nc2c1ncn(C)c2=O,pKAH2,10.41,20,,E3bg,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7207,,AH -7208,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO,pKAH1,-0.20,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7208,,AH -7208,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO,pKAH2,8.50,20,,O5,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7208,,AH -7209,Cn1c(O)nc2c(c1=O)N=CCN2CCO,pKAH1,-0.40,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7209,,AH -7209,Cn1c(O)nc2c(c1=O)N=CCN2CCO,pKAH2,10.35,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7209,,AH -7210,CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C,pKAH1,0.36,20,,O6,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7210,,AH -7210,CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C,pKAH2,9.93,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7210,,AH -7211,CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C,pKAH1,0.41,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(3-hydroxypropyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7211,,AH -7211,CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C,pKAH2,10.12,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(3-hydroxypropyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7211,,AH -7212,CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C,pKAH1,0.82,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7212,,AH -7212,CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C,pKAH2,10.34,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7212,,AH -7213,Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1O,pKAH1,-1.1,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 3.83. pK values of tautomeric forms are also given",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3,6-trimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7213,,AH -7214,Cc1nc2c(=O)n(C)c(O)nc2n(C)c1=O,pKAH1,-1.5,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 4.25",O6,Uncertain,P49,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,8-trimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7214,,AH -7215,Cn1ccnc2c(=O)n(C)c(=N)nc1-2,pKAH1(cat-hydrated),7.92,20,equilibrium between cation and hydrated neutral molecule,O5,Approximate,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7215,,AH -7215,Cn1ccnc2c(=O)n(C)c(=N)nc1-2,pKAH2,12.17,20,equilibrium between cation and hydrated neutral molecule,O7,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7215,,AH -7215,Cn1ccnc2c(=O)n(C)c(=N)nc1-2,pKAH(cat-anydrous),8.71,20,equilibrium between cation and anhydrous neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7215,,AH -7216,Cn1c2nc(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,pKAH1,8.64,20,,O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7216,,AH -7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,pKAH1(cat-hydrated),8.25,20,equilibrium between cation and hydrated neutral molecule,O5,Approximate,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7217,,AH -7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,pKAH2,13.72,20,equilibrium between cation and hydrated neutral molecule,O7,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7217,,AH -7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,pKAH(cat-anhydrous),10.04,20,equilibrium between cation and anhydrous neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7217,,AH -7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,pKAH(ringcat-ringN),4.6,20,"equilibrium between ring-opened cation -and ring-opened neutral molecule",O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7217,,AH -7218,COc1cnc2c(=O)n(C)c(=O)n(C)c2n1,pKAH1,-2.1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7218,,AH -7219,COc1nc2c(nc1C)c(=O)n(C)c(=O)n2C,pKAH1,-1.0,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-methoxy-1,3,6-trimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7219,,AH -7220,Cc1nc(C)c2nc(C)c(C)nc2n1,pKAH1,2.60,20,"equilibrium pK value, I=0.01",O5,Approximate,A26,,,"pteridine, 2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7220,,AH -7220,Cc1nc(C)c2nc(C)c(C)nc2n1,pKAH1,6.66,20,"pK of hydrated species, I=0.01",O5,Uncertain,A26,,,"pteridine, 2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7220,,AH -7221,Oc1cnc2c(O)nc(O)nc2n1,pKAH1,-2.9,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 3.47, 9.85",O6,Uncertain,P49,,,"pteridine, 2,4,7-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7221,,AH -7222,Cc1nc2c(O)nc(O)nc2nc1O,pKAH1,-1.65,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.10, 10.20",O6,Uncertain,P49,,,"pteridine, 2,4,7-trihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7222,,AH -7223,Cc1ncc2nc(C)c(C)nc2n1,pKAH1,3.76,20,"Equilibrium value, I=0.01",O5,Approximate,A26,,,"pteridine, 2,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7223,,AH -7224,Cc1nc2ncnc(C)c2nc1C,pKAH1,1.74,20,"Equilibrium value, Ho scale, aq. HCl solutions",O6,Approximate,A26,,,"pteridine, 4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7224,,AH -7225,CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C,pKAH1,2.35,20,,O5,Approximate,P35,,,"purine, 2-acetamido-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7225,,AH -7225,CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C,pKAH2,9.20,20,,O5,Approximate,P35,,,"purine, 2-acetamido-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7225,,AH -7226,CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C,pKAH1,3.11,8,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7226,,AH -7226,CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C,pKAH2,8.62,8,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7226,,AH -7227,CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1,pKAH1,3.17,20,,O5,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7227,,AH -7227,CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1,pKAH2,8.93,20,,O5,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7227,,AH -7228,CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1,pKAH1,3.12,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7228,,AH -7228,CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1,pKAH2,8.62,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7228,,AH -7229,Nc1ncnc2nc[nH]c12,pKAH1,4.18,20,Extrapolated to I=0,O5,Approximate,C21,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7229,,AH -7230,Cc1nc2nc(N)nc(O)c2n1Cc1ccccc1,pKAH1,-1.41,20,Ho scale,O6,Uncertain,B25,,,"purine, 2-amino-7-benzyl-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7230,,AH -7230,Cc1nc2nc(N)nc(O)c2n1Cc1ccccc1,pKAH2,3.82,20,Ho scale,O5,Uncertain,B25,,,"purine, 2-amino-7-benzyl-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7230,,AH -7230,Cc1nc2nc(N)nc(O)c2n1Cc1ccccc1,pKAH3,9.73,20,Ho scale,O5,Approximate,B25,,,"purine, 2-amino-7-benzyl-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7230,,AH -7231,Cc1nc2nc(N)n(C)c(=O)c2[nH]1,pKAH1,4.07,20,,O5,Approximate,P35,,,"purine, 2-amino-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7231,,AH -7231,Cc1nc2nc(N)n(C)c(=O)c2[nH]1,pKAH2,11.22,20,,O5,Uncertain,P35,,,"purine, 2-amino-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7231,,AH -7232,Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O,pKAH1,1.45,20,C=0.001M,O6,Approximate,P35,,,"purine, 2-amino-1,6-dihydro-1-methyl-6-oxo-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7232,,AH -7232,Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O,pKAH2,6.87,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-amino-1,6-dihydro-1-methyl-6-oxo-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7232,,AH -7233,CC1=NC2NC(N)=NC(=O)C2=N1,pKAH1,-1.12,20,"C=2x10-5M, Ho scale",O6,Uncertain,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7233,,AH -7233,CC1=NC2NC(N)=NC(=O)C2=N1,pKAH2,4.10,20,"C=2x10-5M, I=0.01, acetate and formate buffers",O5,Approximate,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7233,,AH -7233,CC1=NC2NC(N)=NC(=O)C2=N1,pKAH3,9.70,20,"C=3x10-5M, I=0.01 for proton loss",O5,Approximate,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7233,,AH -7233,CC1=NC2NC(N)=NC(=O)C2=N1,pKAH4,13.18,20,C=3x10-5M; in aq. KOH solutions,O7,Uncertain,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7233,,AH -7234,CCn1cnc2ncnc-2c1N,pKAH1,6.9,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7234,,AH -7234,CCn1cnc2ncnc-2c1N,pKAH2,11.4,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7234,,AH -7235,CCn1cnc(N)c2ncnc1-2,pKAH1,6.5,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7235,,AH -7236,CCn1cnc2ncnc(N)c21,pKAH1,3.7,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-7-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7236,,AH -7236,CCn1cnc2ncnc(N)c21,pKAH2,9.5,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-7-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7236,,AH -7237,CCn1cnc2c(N)ncnc21,pKAH1,4.1,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-9-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7237,,AH -7238,Nc1nc(O)c2[nH]cnc2n1,pKAH1,2.95,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7238,,AH -7238,Nc1nc(O)c2[nH]cnc2n1,pKAH2,9.32,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7238,,AH -7238,Nc1nc(O)c2[nH]cnc2n1,pKAH3,12.62,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7238,,AH -7241,Cc1nc2nc(N)nc(O)c2n1C,pKAH1,4.40,,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7241,,AH -7241,Cc1nc2nc(N)nc(O)c2n1C,pKAH2,9.90,,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7241,,AH -7242,Cc1nc2c(O)nc(N)nc2n1C,pKAH2,4.11,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7242,,AH -7242,Cc1nc2c(O)nc(N)nc2n1C,pKAH3,9.95,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7242,,AH -7242,Cc1nc2c(O)nc(N)nc2n1C,pKAH1,-1.82,20,,O6,Uncertain,B25,,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7242,,AH -7243,Cn1c(N)nc2ncnc-2c1O,pKAH1,3.13,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7243,,AH -7243,Cn1c(N)nc2ncnc-2c1O,pKAH2,10.54,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7243,,AH -7244,Cn1cnc2nc(N)nc(O)c21,pKAH1,3.50,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7244,,AH -7244,Cn1cnc2nc(N)nc(O)c21,pKAH2,9.95,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7244,,AH -7245,Cc1nc2nc(N)nc(O)c2[nH]1,pKAH1,4.03,20,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7245,,AH -7245,Cc1nc2nc(N)nc(O)c2[nH]1,pKAH2,9.70,20,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7245,,AH -7245,Cc1nc2nc(N)nc(O)c2[nH]1,pKAH3,13.0,20 (assumed),,O7,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7245,,AH -7246,Cn1cnc2c(O)nc(N)nc21,pKAH1,-1.12,20,Ho scale,O6,Uncertain,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7246,,AH -7246,Cn1cnc2c(O)nc(N)nc21,pKAH2,4.10,20,Ho scale,O5,Approximate,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7246,,AH -7246,Cn1cnc2c(O)nc(N)nc21,pKAH3,9.70,20,Ho scale,O5,Approximate,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7246,,AH -7246,Cn1cnc2c(O)nc(N)nc21,pKAH4,13.18,20,Ho scale,O7,Uncertain,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7246,,AH -7246,Cn1cnc2c(O)nc(N)nc21,pKAH2,2.83,20,Ho scale,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7246,,AH -7246,Cn1cnc2c(O)nc(N)nc21,pKAH3,9.80,20,Ho scale,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7246,,AH -7247,Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21,pKAH1,2.08,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-7-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7247,,AH -7247,Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21,pKAH2,8.80,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-7-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7247,,AH -7248,Cn1c(C(F)(F)F)nc2c(O)nc(N)nc21,pKAH1,0.86,20,,O6,Approximate,P35,,,"purine, 2-amino-6-hydroxy-9-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7248,,AH -7248,Cn1c(C(F)(F)F)nc2c(O)nc(N)nc21,pKAH2,9.16,20 (assumed),,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-9-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7248,,AH -7249,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,pKAH1,1.23,20,,O6,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7249,,AH -7249,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,pKAH2,6.52,20 (assumed),C=0.001M,E3bg,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7249,,AH -7249,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,pKAH3,11.50,20 (assumed),C=0.001M,O7,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7249,,AH -7250,Cn1cnc2ncnc-2c1N,pKAH1,7.2,not_stated,No details,O5,Uncertain,P3,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7250,,AH -7250,Cn1cnc2ncnc-2c1N,pKAH2,11.0,not_stated,No details,O5,Uncertain,P3,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7250,,AH -7250,Cn1cnc2ncnc-2c1N,pKAH1,7.2,,No details,O,Uncertain,L14,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7250,,AH -7250,Cn1cnc2ncnc-2c1N,pKAH2,11.0,,No details,O,Uncertain,L14,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7250,,AH -7251,Cn1cnc(N)c2ncnc1-2,pKAH1,6.1,not_stated,No details,O5,Uncertain,P3,,,"purine, 6-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7251,,AH -7251,Cn1cnc(N)c2ncnc1-2,pKAH1,5.7,,No details,O,Uncertain,P4,,,"purine, 6-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7251,,AH -7252,Cn1cnc2ncnc(N)c21,pKAH1,4.2,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7252,,AH -7253,Cn1cnc2c(N)ncnc21,pKAH1,3.9,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7253,,AH -7254,CS(=O)(=O)c1nc2nc(N)ncc2[nH]1,pKAH1,2.08,20,"Ho scale, aq. HCl solutions",O6,Approximate,A6,,,"purine, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7254,,AH -7254,CS(=O)(=O)c1nc2nc(N)ncc2[nH]1,pKAH2,5.66,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7254,,AH -7255,CSc1nc2nc(N)ncc2[nH]1,pKAH1,4.35,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7255,,AH -7255,CSc1nc2nc(N)ncc2[nH]1,pKAH2,8.53,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7255,,AH -7256,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc1-2,pKAH1,5.5,,No details,,Uncertain,L15,,,"purine, 6-amino-3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7256,,AH -7257,Nc1ncnc2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c12,pKAH1,3.9,,No details,O,Uncertain,L14,,,"purine, 6-amino-7-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7257,,AH -7259,Nc1ncc2[nH]c(C(F)(F)F)nc2n1,pKAH1,2.54,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7259,,AH -7259,Nc1ncc2[nH]c(C(F)(F)F)nc2n1,pKAH2,6.19,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7259,,AH -7261,Sc1nc2cncnc2n1Cc1ccccc1,pKAH1,1.69,20,"Ho scale, aq. HCl solutions",O6,Approximate,B83,,,"purine, 9-benzyl-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7261,,AH -7261,Sc1nc2cncnc2n1Cc1ccccc1,pKAH2,7.16,20,I=0.01,O5,Approximate,B83,,,"purine, 9-benzyl-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7261,,AH -7262,CSc1nc2cncnc2n1Cc1ccccc1,pKAH1,2.79,20,I=0.01,O5,Approximate,B83,,,"purine, 9-benzyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7262,,AH -7263,CSc1ncc2[nH]c(SC)nc2n1,pKAH1,2.16,,Ho scale and I=0.01 buffer,"O5, O6",Approximate,A6,,,"purine, 2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7263,,AH -7263,CSc1ncc2[nH]c(SC)nc2n1,pKAH2,7.78,,Ho scale and I=0.01 buffer,"O5, O6",Approximate,A6,,,"purine, 2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7263,,AH -7264,CCCCNc1nc(C)c2c(ncn2C)n1,pKAH1,4.78,20,I=0.01,O5,Approximate,B80,,,"purine, 2-butylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7264,,AH -7265,CCCCNc1nc(C)nc2c1ncn2C,pKAH1,4.96,20,I=0.01,O5,Approximate,B83,,,"purine, 6-butylamino-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7265,,AH -7266,CCCCNc1nc2cnc(C)nc2n1C,pKAH1,5.40,20,I=0.01,O5,Approximate,B83,,,"purine, 8-butylamino-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7266,,AH -7267,Clc1ncc2[nH]cnc2n1,pKAH1,0.69,20,"C=10-4m, Ho scale",O6,Approximate,B24,,,"purine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7267,,AH -7267,Clc1ncc2[nH]cnc2n1,pKAH2,8.21,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7267,,AH -7268,Clc1ncnc2nc[nH]c12,pKAH1,0.45,20,"C=10-4m, Ho scale",O6,Approximate,B24,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7268,,AH -7268,Clc1ncnc2nc[nH]c12,pKAH2,7.88,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7268,,AH -7269,Clc1nc2ncncc2[nH]1,pKAH1,1.77,20,"C=10-4M, Ho scale",O6,Approximate,B24,,,"purine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7269,,AH -7269,Clc1nc2ncncc2[nH]1,pKAH2,6.02,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7269,,AH -7270,Cc1nc(Cl)nc2c1ncn2C,pKAH1,0.79,20,"Ho scale, aq. HCl solutions",O6,Approximate,B80,,,"purine, 2-chloro-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7270,,AH -7271,Cn1cnc2cnc(Cl)nc21,pKAH1,0.65,20,C=2x10-4M Ho scale,O6,Approximate,B24,,,"purine, 2-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7271,,AH -7272,Cn1cnc2c(Cl)ncnc21,pKAH1,0.20,20,"C=10-4M, Ho scale",O6,Approximate,B24,,,"purine, 6-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7272,,AH -7273,Cn1c(Cl)nc2cncnc21,pKAH1,2.00,20,"C=10-4M, Ho scale, at zero time",O6,Approximate,B24,,,"purine, 8-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7273,,AH -7274,Clc1nc(Cl)c2[nH]cnc2n1,pKAH1,-1.16,20,"C=10-4M, Ho scale",O6,Uncertain,B24,,,"purine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7274,,AH -7274,Clc1nc(Cl)c2[nH]cnc2n1,pKAH2,7.06,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7274,,AH -7275,N=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1CCO,pKAH1,8.3,,No details,,Uncertain,W20,,,"purine, 1,6-dihydro-1-(2-hydroxyethyl)-6-imino-9-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7275,,AH -7277,Oc1nc(O)c2[nH]cnc2n1,pKAH1,-0.29,40.1,,,Uncertain,W23,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7277,,AH -7277,Oc1nc(O)c2[nH]cnc2n1,pKAH2,9.93,40.1,,,Uncertain,W23,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7277,,AH -7279,Cn1cnc2nc(O)nc(O)c21,pKAH1,-0.57,40.1,,SOL,Uncertain,W23,,,"purine, 2,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7279,,AH -7279,Cn1cnc2nc(O)nc(O)c21,pKAH2,10.40,40.1,,SOL,Uncertain,W23,,,"purine, 2,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7279,,AH -7280,Cc1nc(S)nc2c1nc(S)n2C,pKAH1,-1.45,20,"C=6x10-6M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7280,,AH -7280,Cc1nc(S)nc2c1nc(S)n2C,pKAH2,6.12,20,"C=5x10-6M, I=0.01",O5,Approximate,J11,,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7280,,AH -7280,Cc1nc(S)nc2c1nc(S)n2C,pKAH3,9.81,20,"C=5x10-6M, I=0.01",O5,Approximate,J11,,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7280,,AH -7281,Cc1ncnc2c1ncn2C,pKAH1,3.16,20,I=0.01,O5,Approximate,B83,,,"purine, 6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7281,,AH -7282,Cc1nc(N(C)C)nc2c1ncn2C,pKAH1,4.73,20,"C=2.5x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-dimethylamino-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7282,,AH -7282,Cc1nc(N(C)C)nc2c1ncn2C,pKAH2,-0.23,20,"C=2x10-5M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2-dimethylamino-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7282,,AH -7283,CN(C)c1ncn(C)c2ncnc1-2,pKAH1,5.8,,No details,O,Uncertain,P4,,,"purine, 6-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7283,,AH -7285,CSc1nc(C)c2nc(SC)n(C)c2n1,pKAH1,2.92,20,C=2x10-5M. I=0.01,O5,Approximate,J11,,,"purine, 6,9-dimethyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7285,,AH -7286,Cc1nc(S(C)=O)nc2c1ncn2C,pKAH1,0.54,20,"C=6x10-5M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 6,9-dimethyl-2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7286,,AH -7287,CSc1nc(C)nc2c1ncn2C,pKAH1,2.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B83,,,"purine, 2,9-dimethyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7287,,AH -7288,CSc1nc2cnc(C)nc2n1C,pKAH1,3.78,20,I=0.01,O5,Approximate,B83,,,"purine, 2,9-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7288,,AH -7289,CSc1nc(C)c2c(ncn2C)n1,pKAH1,2.24,20,I=0.01,O5,Approximate,B83,,,"purine, 6,7-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7289,,AH -7290,CSc1nc(C)c2[nH]c(C)nc2n1,pKAH1,3.01,20,I=0.01,O5,Approximate,J11,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7290,,AH -7292,CSc1nc(C)c2ncn(C)c2n1,pKAH1,2.60,20,I=0.01,O5,Approximate,B83,,,"purine, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7292,,AH -7293,CCOc1ncc2[nH]cnc2n1,pKAH1,2.46,20,"C=10-4M, I=0.01",O5,Approximate,B19,,,"purine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7293,,AH -7293,CCOc1ncc2[nH]cnc2n1,pKAH2,9.47,20,"C=10-4M, I=0.01",O5,Approximate,B19,,,"purine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7293,,AH -7294,CCOc1ncnc2nc[nH]c12,pKAH1,2.13,20,"C=10-4M, I=0.01","O5, O6",Approximate,B19,,,"purine, 6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7294,,AH -7294,CCOc1ncnc2nc[nH]c12,pKAH2,9.52,20,"C=10-4M, I=0.01","O5, O6",Approximate,B19,,,"purine, 6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7294,,AH -7295,CCOc1ncc2ncn(C)c2n1,pKAH1,2.53,20,"C=10-4M, I=0.01",O5,Approximate,B19,,,"purine, 2-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7295,,AH -7296,CCOc1ncnc2c1ncn2C,pKAH1,1.90,20,"C=10-4M. in aq. HCl solutions, Ho scale",O6,Approximate,B19,,,"purine, 6-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7296,,AH -7297,CCOc1nc2cncnc2n1C,pKAH1,3.45,20,"C=5x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 8-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7297,,AH -7298,CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1,pKAH1,3.40,20,,O5,Uncertain,P35,,,"purine, 8-ethyl-6-hydroxy-2-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7298,,AH -7298,CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1,pKAH2,9.30,20,,O5,Uncertain,P35,,,"purine, 8-ethyl-6-hydroxy-2-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7298,,AH -7299,CCSc1nc(C)c2ncn(C)c2n1,pKAH1,2.64,20,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-ethylthio-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7299,,AH -7300,CCCCCCNc1nc(C)c2c(ncn2C)n1,pKAH1,4.77,20,I=0.01,O5,Approximate,B80,,,"purine, 2-hexylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7300,,AH -7301,CSc1nc(C)c2nc(O)n(C)c2n1,pKAH1,2.62,20,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 8-hydroxy-6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7301,,AH -7301,CSc1nc(C)c2nc(O)n(C)c2n1,pKAH2,9.41,20,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 8-hydroxy-6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7301,,AH -7302,OCCNc1ncnc2nc[nH]c12,pKAH1,3.7,,No details,,Uncertain,W20,,,"purine, 6-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7302,,AH -7302,OCCNc1ncnc2nc[nH]c12,pKAH2,10.1,,No details,,Uncertain,W20,,,"purine, 6-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7302,,AH -7303,OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.1,,No details,,Uncertain,W20,,,"purine, 6-(2-hydroxyethylamino)-9-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7303,,AH -7304,Cc1nc(O)nc2nc[nH]c12,pKAH1,2.24,20,I=0.01,O5,Approximate,A6,,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7304,,AH -7304,Cc1nc(O)nc2nc[nH]c12,pKAH2,8.90,20,C=0.01M,E3bg,Approximate,A6,,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7304,,AH -7304,Cc1nc(O)nc2nc[nH]c12,pKAH3,12.46,20,C=0.01M,O7,Approximate,A6,,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7304,,AH -7305,Cn1cnc(O)c2ncnc1-2,pKAH1,2.61,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7305,,AH -7305,Cn1cnc(O)c2ncnc1-2,pKAH2,8.34,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7305,,AH -7306,Cn1cnc2ncnc(O)c21,pKAH1,2.12,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7306,,AH -7306,Cn1cnc2ncnc(O)c21,pKAH2,9.00,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7306,,AH -7308,CC(=CCc1ncnc2nc[nH]c12)CO,pKAH1,4.4,,"trans-isomer, no experimental details",,Uncertain,L16,,,"purine, 6-(4-hydroxy-3-methylbut-2-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7308,,AH -7308,CC(=CCc1ncnc2nc[nH]c12)CO,pKAH2,9.8,,"trans-isomer, no experimental details",,Uncertain,L16,,,"purine, 6-(4-hydroxy-3-methylbut-2-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7308,,AH -7309,CSc1nc2nc(O)ncc2[nH]1,pKAH1,2.25,20,I=0.01,O5,Approximate,A6,,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7309,,AH -7309,CSc1nc2nc(O)ncc2[nH]1,pKAH2,7.25,20,I=0.01,O5,Approximate,A6,,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7309,,AH -7309,CSc1nc2nc(O)ncc2[nH]1,pKAH3,12.38,20,I=0.01,O7,Uncertain,A6,,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7309,,AH -7310,Cc1nc2nc(S)nc(C)c2[nH]1,pKAH1,1.74,20,"C=10-5M, , in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7310,,AH -7310,Cc1nc2nc(S)nc(C)c2[nH]1,pKAH2,7.99,20,"C=10-5M, I=0.01",O5,Uncertain,J11,,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7310,,AH -7310,Cc1nc2nc(S)nc(C)c2[nH]1,pKAH3,11.65,20,"C=10-5M, I=0.01",O5,Uncertain,J11,,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7310,,AH -7311,Cc1ncc2nc(S)n(C)c2n1,pKAH1,2.82,20,I=0.01,O5,Approximate,B83,,,"purine, 8-mercapto-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7311,,AH -7311,Cc1ncc2nc(S)n(C)c2n1,pKAH2,7.66,20,I=0.01,O5,Approximate,B83,,,"purine, 8-mercapto-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7311,,AH -7312,Cc1nc2nc(S)ncc2[nH]1,pKAH1,1.15,20,"C=2x10-5M, , in aq. HCl solutions, Ho scale",O6,Approximate,J11,,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7312,,AH -7312,Cc1nc2nc(S)ncc2[nH]1,pKAH2,7.57,20,"C=10-5M, I=0.015",O5,Approximate,J11,,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7312,,AH -7312,Cc1nc2nc(S)ncc2[nH]1,pKAH3,11.23,20,"C=10-5M, I=0.015",O5,Approximate,J11,,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7312,,AH -7313,Cn1cnc2c(S)ncnc21,pKAH1,1.42,not_stated,,"O5, O6",Uncertain,E18,,,"purine, 6-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7313,,AH -7313,Cn1cnc2c(S)ncnc21,pKAH2,7.96,not_stated,,"O5, O6",Uncertain,E18,,,"purine, 6-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7313,,AH -7314,Cc1nc(S)nc2c1nc(C)n2C,pKAH1,-2.57,20,"C=9x10-6M, in aq. H2SO4 solutions Ho scale",O6,Uncertain,J11,,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7314,,AH -7314,Cc1nc(S)nc2c1nc(C)n2C,pKAH2,0.93,20,"C=9x10-6M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7314,,AH -7314,Cc1nc(S)nc2c1nc(C)n2C,pKAH3,8.42,20,"C=2.5x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7314,,AH -7315,COc1nc(C)c2ncn(C)c2n1,pKAH1,3.05,1,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-methoxy-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7315,,AH -7316,CNc1ncc2[nH]cnc2n1,pKAH1,3.99,20,C=0.005M,E3bg,Approximate,B90,,,"purine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7316,,AH -7316,CNc1ncc2[nH]cnc2n1,pKAH2,10.37,20,I=0.01,O5,Approximate,B90,,,"purine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7316,,AH -7317,CSc1nc(C)c2[nH]c(SC)nc2n1,pKAH1,-1.36,20,"C=4x10-6M, , in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7317,,AH -7317,CSc1nc(C)c2[nH]c(SC)nc2n1,pKAH2,2.74,20,"C=10-5M, I=0.01",O5,Approximate,J11,,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7317,,AH -7317,CSc1nc(C)c2[nH]c(SC)nc2n1,pKAH3,7.9,20,"C=8x10-6M, I=0.01",O5,Uncertain,J11,,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7317,,AH -7318,CNc1ncnc2c1ncn2C,pKAH1,4.07,20,I=0.01,O5,Approximate,B90,,,"purine, 9-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7318,,AH -7319,CNc1nc(SC)nc2c1ncn2C,pKAH1,2.97,20,I=0.01,O5,Approximate,B90,,,"purine, 9-methyl-6-methylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7319,,AH -7320,Cn1cnc2cnc(N3CCCCC3)nc21,pKAH1,4.10,20,"C=4x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 9-methyl-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7320,,AH -7320,Cn1cnc2cnc(N3CCCCC3)nc21,pKAH2,-0.38,20,"C=5x10-5M, Ho scale",O6,Uncertain,B19,,,"purine, 9-methyl-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7320,,AH -7321,Cn1cnc2c(N3CCCCC3)ncnc21,pKAH1,4.12,20,"C=4x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 9-methyl-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7321,,AH -7321,Cn1cnc2c(N3CCCCC3)ncnc21,pKAH2,-1.54,20,"C=4x10M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B19,,,"purine, 9-methyl-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7321,,AH -7322,Cn1c(N2CCCCC2)nc2cncnc21,pKAH1,4.06,20,"C=4x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 9-methyl-8-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7322,,AH -7322,Cn1c(N2CCCCC2)nc2cncnc21,pKAH2,0.39,20,"C=4x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,B19,,,"purine, 9-methyl-8-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7322,,AH -7323,CS(=O)(=O)c1nc2ncncc2[nH]1,pKAH1,0.42,20,C=0.01M,O6,Approximate,A6,,,"purine, 8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7323,,AH -7323,CS(=O)(=O)c1nc2ncncc2[nH]1,pKAH2,4.90,20,C=0.01M,E3bg,Approximate,A6,,,"purine, 8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7323,,AH -7324,CSc1ncnc2nc[nH]c12,pKAH1,1.63,20,"C=6x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,A9,,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7324,,AH -7326,c1nc2nc(N3CCCCC3)ncc2[nH]1,pKAH1,3.97,20,"C=5x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7326,,AH -7326,c1nc2nc(N3CCCCC3)ncc2[nH]1,pKAH2,10.24,20,"C=5x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7326,,AH -7327,c1nc(N2CCCCC2)c2[nH]cnc2n1,pKAH1,4.33,20,"C=8x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7327,,AH -7327,c1nc(N2CCCCC2)c2[nH]cnc2n1,pKAH2,10.04,20,"C=4x10-4M, I=0.01",O5,Approximate,B19,,,"purine, 6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7327,,AH -7328,Clc1nc(Cl)c2[nH]c(Cl)nc2n1,pKAH1,-3.1,20,"C=5x10-5M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,B24,,,"purine, 2,6,8-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7328,,AH -7328,Clc1nc(Cl)c2[nH]c(Cl)nc2n1,pKAH2,3.96,20,"C=5x10-5M, I=0.01",O5,Approximate,B24,,,"purine, 2,6,8-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7328,,AH -7331,Cn1ncc2nccnc21,pKAH1,-0.45,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"pyrazolo[3,4-b]pyrazine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7331,,AH -7332,Cc1nc2cnn(C)c2nc1C,pKAH1,0.94,20,"Ho scale, aq. HCl solutions",O6,Approximate,B51,,,"pyrazolo[3,4-b]pyrazine, 1,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7332,,AH -7333,Nc1nc(N)c2ncsc2n1,pKAH1,3.89,20,,O5,Approximate,R25,,,"thiazolo[5,4-d]pyrimidine, 5,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7333,,AH -7334,CNc1nc(C)nc2scnc12,pKAH1,3.66,20,I=0.01,O5,Approximate,B83,,,"thiazolo[5,4-d]pyrimidine, 5-methyl-7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7334,,AH -7371,Nc1c2ccccc2nc2cc(Cl)ccc12,pKAH1,9.29,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7371,,AH -7372,COc1ccc2nc3cc(Cl)ccc3c(N)c2c1,pKAH1,8.94,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-3-chloro-7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7372,,AH -7373,COc1ccc2nc3ccccc3c(N)c2c1,pKAH1,9.61,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7373,,AH -7374,Cc1cccc2cc3cccc(N)c3nc12,pKAH1,3.90,20,I=0.01,O5,Approximate,A4,,,"acridine, 4-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7374,,AH -7375,Cc1cccc2c(N)c3ccccc3nc12,pKAH1,10.24,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7375,,AH -7376,Nc1c2c(nc3ccccc13)CCCC2,pKAH1,9.95,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7376,,AH -7377,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKB1,4.1,,,E,,E25,,,"acridine, 3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7377,,B -7377,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,pKB2,7.5,,,E,,E25,,,"acridine, 3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7377,,B -7378,Nc1ccc2nc3cc(N)ccc3cc2c1,pKAH1,8.06,20,I=0.01,O5,Approximate,A4,,,"acridine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7378,,AH -7379,Nc1ccc2cc3ccc(N)cc3nc2c1,pKAH1,9.60,20,I=0.01,O5,Approximate,A4,,,"acridine, 3,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7379,,AH -7380,Nc1cccc2cc3cccc(N)c3nc12,pKAH1,4.07,20,I=0.01,O5,Approximate,A4,,,"acridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7380,,AH -7380,Nc1cccc2cc3cccc(N)c3nc12,pKAH2,2.55,20,I=0.01,O5,Approximate,A4,,,"acridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7380,,AH -7381,Cc1cccc2cc3cccc(C)c3nc12,pKAH1,4.51,20,I=0.01,O5,Approximate,A4,,,"acridine, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7381,,AH -7382,CN(C)c1c2ccccc2nc2ccccc12,pKAH1,9.03,25,Extrapolation from results in ethanol-water mixtures,E3bg,Approximate,C34,,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7382,,AH -7382,CN(C)c1c2ccccc2nc2ccccc12,pKAH1,9.00,25,Extrapolation from results in ethanol-water mixtures,O5,Approximate,C34,,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7382,,AH -7382,CN(C)c1c2ccccc2nc2ccccc12,pKAH1,9.08,20,I=0.01,O5,Approximate,A16,,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7382,,AH -7383,NNc1c2ccccc2nc2ccccc12,pKAH1,7.10,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7383,,AH -7384,COc1ccc2nc3ccccc3cc2c1,pKAH1,5.47,20,I=0.01,O5,Approximate,A16,,,"acridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7384,,AH -7385,COc1cccc2cc3ccccc3nc12,pKAH1,5.26,20,I=0.01,O5,Approximate,A4,,,"acridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7385,,AH -7386,Cc1ccc2nc3ccccc3cc2c1,pKAH1,5.74,20,I=0.01,O5,Approximate,A4,,,"acridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7386,,AH -7387,Cc1cccc2cc3ccccc3nc12,pKAH1,5.60,20,I=0.01,O5,Approximate,A4,,,"acridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7387,,AH -7388,CNc1c2ccccc2nc2ccccc12,pKAH1,10.43,20,"C=2x10-5M, I=0.01",O5,Approximate,K4,,,"acridine, 9-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7388,,AH -7389,O=NCNc1c2ccccc2nc2ccccc12,pKAH1,3.41,20,"C=7x10-6M, I=0.01",O5,Approximate,K3,,,"acridine, 9-nitrosomethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7389,,AH -7390,c1ccc2nc3c(cc2c1)CCCC3,pKAH1,6.38,20,I=0.01,O5,Approximate,A4,,,"acridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7390,,AH -7394,c1ccc2nc3c(cc2c1)CC3,pKAH1,4.55,25,Extrapolation from titration in glacial acetic acid,,Uncertain,M5a,,,"cyclobuta[b]quinoline, 1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7394,,AH -7395,c1ccc2nc3c(cc2c1)CCC3,pKAH1,5.45,25,Extrapolation from titration in glacial acetic acid,,Uncertain,M5a,,,"cyclopenta[b]quinoline, 1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7395,,AH -7396,CNCCCN1c2ccccc2CCc2ccccc21,pKAH1,10.2,24+1,,Solubility,Uncertain,G29,,,"5H-Dibenz[b,f]azepine, 10,11-dihydro-5-(methylamino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7396,,AH -7397,CN(C)CCCN1c2ccccc2CCc2ccccc21,pKAH1,9.5,24+1,,Solubility,Uncertain,G29,,,"5H-Dibenz[b,f]azepine, 5-(dimethylamino)propyl-10,11-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7397,,AH -7398,c1ccc2c(c1)cnc1ccccc12,pKAH1,4.47,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,Phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7398,,AH -7399,Nc1nc2ccccc2c2ccccc12,pKAH1,7.23,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7399,,AH -7400,Cc1cccc2nc(N)c3cccc(C)c3c12,pKAH1,7.91,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-1,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7400,,AH -7401,Cc1cccc2nc(N)c3ccccc3c12,pKAH1,7.49,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7401,,AH -7402,Cc1cccc2c(N)nc3ccccc3c12,pKAH1,7.51,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-10-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7402,,AH -7403,Cc1cccc2cnc3cccc(C)c3c12,pKAH1,4.96,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 1,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7403,,AH -7404,Cc1cccc2ncc3ccccc3c12,pKAH1,4.70,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7404,,AH -7405,Cc1ccc2c(c1)ncc1ccccc12,pKAH1,4.76,24,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7405,,AH -7406,Cc1ccc2c(cnc3ccccc32)c1,pKAH1,4.93,24,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7406,,AH -7407,Cc1cccc2cnc3ccccc3c12,pKAH1,4.60,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 10-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7407,,AH -7409,c1ccc2c(c1)CN1CCN2C1,pKAH1,7.3,15-20,,,,S33,,,"5H-1,4-Methanobenzo[e][1,4]diazepine, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7409,,AH -7409,c1ccc2c(c1)CN1CCN2C1,pKAH2,<1.5,15-20,,,,S33,,,"5H-1,4-Methanobenzo[e][1,4]diazepine, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7409,,AH -7410,c1ccc2c(c1)CN1CCCN2C1,pKAH1,7.3,15-20,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7410,,AH -7410,c1ccc2c(c1)CN1CCCN2C1,pKAH2,<1.5,15-20,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7410,,AH -7412,CN1CCN2CC1Cc1ccccc12,pKAH1,8.1,15-20,,,,S33,,,"2H-1,5-Methanobenzo[e][1,4]diazocine, 3,4,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7412,,AH -7412,CN1CCN2CC1Cc1ccccc12,pKAH2,2.0,15-20,,,,S33,,,"2H-1,5-Methanobenzo[e][1,4]diazocine, 3,4,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7412,,AH -7413,C1=Nc2cccc3cccc(c23)N1,pKAH1,5.91,25+1,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,Perimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7413,,AH -7414,CCN1C=Nc2cccc3cccc1c23,pKAH1,5.93,25+1,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7414,,AH -7415,CC(C)N1C=Nc2cccc3cccc1c23,pKAH1,5.99,25+1,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7415,,AH -7416,COCN1C=Nc2cccc3cccc1c23,pKAH1,4.96,25+1,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-methoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7416,,AH -7417,CN1C=Nc2cccc3cccc1c23,pKAH1,5.86,25+1,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7417,,AH -7418,CCCN1C=Nc2cccc3cccc1c23,pKAH1,5.87,25+1,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7418,,AH -7419,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.96,25,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1",O5,Uncertain,L2,,- Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7419,,AH -7419,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.89,33,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1",O5,Uncertain,L2,,- Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7419,,AH -7419,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.77,45,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1",O5,Uncertain,L2,,- Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7419,,AH -7419,c1cnc2c(c1)ccc1cccnc12,pKAH1,4.98,25,"I=0.1(KCl), concentration constant",E3bg,Approximate,I6,,- Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7419,,AH -7420,Brc1cc2cccnc2c2ncccc12,pKAH1,4.20,25,"I=0.1(KCl), concentration constant",O5,Approximate,B12,,,"1,10-Phenanthroline, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7420,,AH -7421,Clc1cc2cccnc2c2ncccc12,pKAH1,4.18,25,"I=0.1(KCl), concentration constant",O5,Approximate,B12,,,"1,10-Phenanthroline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7421,,AH -7422,Cc1ccc2ccc3ccc(C)nc3c2n1,pKAH1,5.85,25,"I=0.1(KCl), C=0.002M, concentration constant",E3bg,Approximate,I7,,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7422,,AH -7423,Cc1ccc2ccc3cccnc3c2n1,pKAH1,5.45,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,I7,,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7423,,AH -7423,Cc1ccc2ccc3cccnc3c2n1,pKAH1,5.39,25,"I=0.1 (KCl), C=4x10M, concentration constant",O5,Approximate,I7,,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7423,,AH -7424,Cc1cc2cccnc2c2ncccc12,pKAH1,5.28,25,"I=0.1 (KCl), concentration constant",O5,Approximate,M2,,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7424,,AH -7425,O=[N+]([O-])c1cc2cccnc2c2ncccc12,pKAH1,3.33,25,"I=0.1(KCl), concentration constant",O5,Approximate,B12,,,"1,10-Phenanthroline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7425,,AH -7426,c1ccc2nc3ccccc3nc2c1,pKAH2,-4.9,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7426,,AH -7429,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,pKAH1,9.3,24+1,,Solubility,Uncertain,G29,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7429,,AH -7429,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,pKAH1,9.3,,,Solubility,,S11,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7429,,AH -7429,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,pKB,4.78,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7429,,B -7433,CCN(CC)CCN1c2ccccc2Sc2ccccc21,pKB,7.0,,,E,,E25,,,"phenothiazine, 10-(2-diethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7433,,B -7435,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,pKAH1,9.1,24+1,,Solubility,Uncertain,G29,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7435,,AH -7435,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,pKB,4.90,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7435,,B -7436,CN(C)CCCN1c2ccccc2Sc2ccccc21,pKAH1,9.4,24+1,,Solubility,Uncertain,G29,,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7436,,AH -7436,CN(C)CCCN1c2ccccc2Sc2ccccc21,pKAH1,9.4,,,Solubility,,S11,,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7436,,AH -7437,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,pKAH1,9.2,24+1,,Solubility,Uncertain,G29,,,"phenothiazine, 10-(3-dimethylaminopropyl)-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7437,,AH -7437,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,pKB,4.59,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(3-dimethylaminopropyl)-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7437,,B -7441,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,pKB,5.09,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(N-pyrrolidinyl)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7441,,B -7443,c1ccc2c(c1)Nc1ncncc1S2,pKAH1,3.76,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7443,,AH -7444,Nc1ncc2c(n1)Nc1ccccc1S2,pKAH1,5.71,20,Insufficient details,O5,Approximate,R25,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7444,,AH -7444,Nc1ncc2c(n1)Nc1ccccc1S2,pKAH1,5.61,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7444,,AH -7445,Clc1ccc2c(c1)Nc1ncncc1S2,pKAH1,3.43,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7445,,AH -7446,Nc1nc(N)c2c(n1)Nc1ccccc1S2,pKAH1,4.99,20,,O5,Approximate,R25,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7446,,AH -7447,COc1ncc2c(n1)Nc1ccccc1S2,pKAH1,3.45,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7447,,AH -7450,CCOC(=O)c1ncnc2c1NC1OCCOC1N2,pKAH1,3.70,20,Insufficient details,O,Uncertain,C20a,,,"1,4-Dioxino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,7,8,9a,10-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7450,,AH -7451,CCOC(=O)c1ncnc2c1NC1SCCSC1N2,pKAH1,3.92,20,Insufficient details,O,Uncertain,C20a,,,"1,4-Dithiino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,7,8,9a,10-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7451,,AH -7452,CCOC(=O)c1ncnc2c1NC1NCCNC1N2,pKAH1,6.52,20,Insufficient details,O,Uncertain,C20a,,,"pyrazino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,6,7,8,9,9a,10-octahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7452,,AH -7453,c1ccc2c(c1)ccc1ncc3ccccc3c12,pKAH1,4.48,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,Benzo[a]phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7453,,AH -7454,Nc1nc2ccc3ccccc3c2c2ccccc12,pKAH1,6.67,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"benzo[a]phenanthridine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7454,,AH -7455,c1ccc2c(c1)ccc1cnc3ccccc3c12,pKAH1,4.44,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,Benzo[k]phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7455,,AH -7456,Nc1nc2ccccc2c2c1ccc1ccccc12,pKAH1,6.64,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"benzo[k]phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7456,,AH -7463,CN1C2CC=C(C(=O)O)C1CC2,pK1,9.8,,Change of optical rotation with pH,,,A57,,,Anhydroecgonine,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7463,,B -7463,CN1C2CC=C(C(=O)O)C1CC2,pKB,10.2,,Change of optical rotation with pH,,,A57,,,Anhydroecgonine,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7463,,B -7464,Cn1c(=O)c2c(ncn2C)n(C)c1=O,pKAH1,-0.10,40.1,Rate of hydrolysis of methyl acetate,CAT,Uncertain,W23,,,Caffeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7464,,AH -7465,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,pKB1,5.85,,,,,D18,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp7465,,B -7465,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,pKB2,9.96,,,,,D18,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp7465,,B -7468,CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,pKAH1,6.91,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergocornine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7468,,AH -7470,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,pKAH1,6.89,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergocristine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7470,,AH -7471,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,pKAH1,6.90,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergotamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7471,,AH -7474,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,pKAH1,6.40,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Ergotamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7474,,AH -7482,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,pKAH1,6.65,24,C=5x10-4M,E3bg,Approximate,M8,,,Methylergonovine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7482,,AH -7483,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,pKAH1,6.62,24,C=5x10-4M,E3bg,Approximate,M8,,,Methysergide,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7483,,AH -7486,Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@]314,pKAH1,9.76,not_stated,,E3bg(?),Uncertain,R3,,,Normorphine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp7486,,AH -7487,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,pKAH1,7.00,25,I=0,E,,L37,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7487,,AH -7488,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,pKB1,5.46,,,,,D18,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp7488,,B -7488,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,pKB2,10.0,,,,,D18,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp7488,,B -7489,Cn1cnc2c1c(=O)[nH]c(=O)n2C,pKAH1,-0.16,40.1,Rate of hydrolysis of methylacetate,SOL,Uncertain,W23,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7489,,AH -7489,Cn1cnc2c1c(=O)[nH]c(=O)n2C,pKAH2,9.96,25,Rate of hydrolysis of methylacetate,CAT,Uncertain,W23,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7489,,AH -7490,Cn1c(=O)c2[nH]cnc2n(C)c1=O,pKAH1,-0.24,40.1,Rate of hydrolysis of methyl acetate,CAT,Uncertain,W23,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7490,,AH -7490,Cn1c(=O)c2[nH]cnc2n(C)c1=O,pKAH2,8.79,40.1,Rate of hydrolysis of methyl acetate,CAT,Uncertain,W23,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7490,,AH -7490,Cn1c(=O)c2[nH]cnc2n(C)c1=O,pKB,11.5,,Rate of hydrolysis of methyl acetate,E,,E25,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7490,,B -7493,C[C@H](N)C(=O)O,pKAH2,9.916,25,corrected from I=0.1 (KCl); f+=0.772,E3bg,Approximate,H25,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.614,37,corrected from I=0.1 (KCl); f+=0.772,E3bg,Approximate,H25,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.326,50,corrected from I=0.1 (KCl); f+=0.772,E3bg,Approximate,H25,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.57,30,"DL-isomer, I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.43,30 (assumed),(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,10.57,30 (assumed),(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.39,10,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,10.30,10,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.37,20,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,10.04,20,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.36,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.78,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.36,40,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.48,40,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.47,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,10.01,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.40,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.77,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.44,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.41,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.90,21,C=0.01M,E3bg,Approximate,P17,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.40,10,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,10.29,10,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.37,25,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.89,25,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH1,2.35,40,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7493,C[C@H](N)C(=O)O,pKAH2,9.51,40,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7493,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.22,8.7,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.57,8.7,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.30,25,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.14,25,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.28,36.8,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,7.93,36.8,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.05,9.7,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.70,9.7,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.12,25,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.30,25,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH1,3.14,36.8,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.03,36.8,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,pKAH2,8.01,30,"I=0.15 (KCl), C=0.005M. ""mixed"" constant, LL-configuration",E3bg,Approximate,F18,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7494,,AH -7495,C[C@H](NC(=O)CN)C(=O)O,pKAH1,3.31,25,"I=0.12(NaCl), ""mixed"" constants",E,Approximate,S4,,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7495,,AH -7495,C[C@H](NC(=O)CN)C(=O)O,pKAH2,8.28,25,"I=0.12(NaCl), ""mixed"" constants",E,Approximate,S4,,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7495,,AH -7497,COC[C@H](N)C(=O)O,pKAH1,8.97,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"alanine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7497,,AH -7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,pKAH1,1.9,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7498,,AH -7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,pKAH2,2.1,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7498,,AH -7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,pKAH3,8.95,25 (assumed),"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7498,,AH -7499,N[C@@H](Cc1c[nH]nn1)C(=O)O,pKAH1,1.7,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7499,,AH -7499,N[C@@H](Cc1c[nH]nn1)C(=O)O,pKAH2,1.95,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7499,,AH -7499,N[C@@H](Cc1c[nH]nn1)C(=O)O,pKAH3,8.55,25 (assumed),"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7499,,AH -7501,COC(=O)[C@H](C)N,pKAH1,7.743,25,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7501,,AH -7501,COC(=O)[C@H](C)N,pKAH1,7.421,37,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7501,,AH -7501,COC(=O)[C@H](C)N,pKAH1,7.091,50,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7501,,AH -7501,COC(=O)[C@H](C)N,pKAH1,7.86,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7b,,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7501,,AH -7501,COC(=O)[C@H](C)N,pKAH1,7.96,20,"C=0.007M, I=0.05(KNO3)",E,,B55,,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7501,,AH -7503,C[C@H](O)[C@H](N)C(=O)O,pKAH1,2.18,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7503,,AH -7503,C[C@H](O)[C@H](N)C(=O)O,pKAH2,9.13,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7503,,AH -7505,NC(CCCC(=O)O)C(=O)O,pKAH3,9.73,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,2-Aminoadipic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7505,,AH -7506,Nc1ccccc1C(=O)O,pKAH1,2.1,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH2,4.89,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH2,5.125,20,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH2,5.025,30,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH2,5.030,40,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH2,5.100,50,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH2,5.200,60,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH1,2.09,25,Entropy titration technique,,Approximate,C19,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH2,4.97,25,C=0.002-0.04M,E3bg,Approximate,C19,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH1,2.17,25,"I=0.1, C=3x10-4M, ""mixed"" constants",O5,Approximate,L11,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7506,Nc1ccccc1C(=O)O,pKAH2,4.85,25,"I=0.1, C=3x10-4M, ""mixed"" constants",O5,Approximate,L11,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7506,,AH -7507,Nc1cc(Br)ccc1C(=O)O,pKAH1,1.24,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5, O6",Approximate,L11,,,"2-Aminobenzoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7507,,AH -7507,Nc1cc(Br)ccc1C(=O)O,pKAH2,4.37,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5, O6",Approximate,L11,,,"2-Aminobenzoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7507,,AH -7508,Nc1ccc(Br)cc1C(=O)O,pKAH1,1.60,25,"I=0.1, C=6x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7508,,AH -7508,Nc1ccc(Br)cc1C(=O)O,pKAH2,4.41,25,"I=0.1, C=6x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7508,,AH -7509,Nc1cc(Cl)ccc1C(=O)O,pKAH1,1.21,25,"I=0.1, C=3x10-4M ""mixed"" constants",O6,Uncertain,L11,,,"2-Aminobenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7509,,AH -7509,Nc1cc(Cl)ccc1C(=O)O,pKAH2,4.44,25,"I=0.1, C=3x10-4M ""mixed"" constants",O6,Approximate,L11,,,"2-Aminobenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7509,,AH -7510,Nc1ccc(Cl)cc1C(=O)O,pKAH1,1.69,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Uncertain,L11,,,"2-Aminobenzoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7510,,AH -7510,Nc1ccc(Cl)cc1C(=O)O,pKAH2,4.35,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7510,,AH -7512,Nc1cc(F)ccc1C(=O)O,pKAH1,1.42,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O6,Uncertain,L11,,,"2-Aminobenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7512,,AH -7512,Nc1cc(F)ccc1C(=O)O,pKAH2,4.6,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O6,Approximate,L11,,,"2-Aminobenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7512,,AH -7513,Nc1ccc(F)cc1C(=O)O,pKAH1,2.03,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7513,,AH -7513,Nc1ccc(F)cc1C(=O)O,pKAH2,4.82,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7513,,AH -7514,Nc1ccc(O)cc1C(=O)O,pKAH1,2.72,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7514,,AH -7514,Nc1ccc(O)cc1C(=O)O,pKAH2,5.37,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7514,,AH -7516,COc1ccc(C(=O)O)c(N)c1,pKAH1,2.06,25,"I=0.1, C=3x10-4M. ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7516,,AH -7516,COc1ccc(C(=O)O)c(N)c1,pKAH2,4.88,25,"I=0.1, C=3x10-4M. ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7516,,AH -7517,COc1ccc(N)c(C(=O)O)c1,pKAH1,2.37,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7517,,AH -7517,COc1ccc(N)c(C(=O)O)c1,pKAH2,5.57,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7517,,AH -7521,Cc1ccc(N)c(C(=O)O)c1,pKAH1,2.48,25,"I=0.1, C=4x10-4m, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7521,,AH -7521,Cc1ccc(N)c(C(=O)O)c1,pKAH2,5.13,25,"I=0.1, C=4x10-4m, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7521,,AH -7522,Nc1cc([N+](=O)[O-])ccc1C(=O)O,pKAH1,0.65,25,"C=4x10-4M, ""mixed"" constants",O6,Uncertain,L11,,,"2-Aminobenzoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7522,,AH -7522,Nc1cc([N+](=O)[O-])ccc1C(=O)O,pKAH2,3.70,25,I=0.1,O5,Uncertain,L11,,,"2-Aminobenzoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7522,,AH -7523,Nc1ccc(Oc2ccccc2)cc1C(=O)O,pKAH1,2.34,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O5,Uncertain,L11,,,"2-Aminobenzoic acid, 5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7523,,AH -7523,Nc1ccc(Oc2ccccc2)cc1C(=O)O,pKAH2,4.88,25 (assumed),"I=0.1, C=5x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7523,,AH -7525,Nc1cccc(C(=O)O)c1,pKAH1,3.07,25,Entropy titration technique,,Approximate,C19,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7525,,AH -7525,Nc1cccc(C(=O)O)c1,pKAH1,3.07,25,C=0.002-0.04M,E3bg,Approximate,C19,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7525,,AH -7525,Nc1cccc(C(=O)O)c1,pKAH2,4.79,25,C=0.002-0.04M,E3bg,Approximate,C19,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7525,,AH -7525,Nc1cccc(C(=O)O)c1,pKAH2,4.90,20,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7525,,AH -7525,Nc1cccc(C(=O)O)c1,pKAH2,4.75,30,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7525,,AH -7525,Nc1cccc(C(=O)O)c1,pKAH2,4.675,40,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7525,,AH -7525,Nc1cccc(C(=O)O)c1,pKAH2,4.600,50,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7525,,AH -7525,Nc1cccc(C(=O)O)c1,pKAH2,4.70,60,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7525,,AH -7526,COC(=O)c1cccc(N)c1,pKAH1,3.58,25,Entropy titration technique,,Approximate,C19,,,3-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7526,,AH -7526,COC(=O)c1cccc(N)c1,pKAH1,3.61,25,C=0.002-0.04M,E3bg,Approximate,C19,,,3-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7526,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH1,2.43,25,C=0.002-0.04M,E3bg,Approximate,C19,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH1,2.41,25,Entropy titration technique,E3bg,Approximate,C19,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH1,2.40,,Insufficient details,O,Uncertain,W14,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH1,2.222,50,"(m) I=0.1(KCl), C=0.005M",E3bg,Approximate,L34,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH2,4.672,50,"(m) I=0.1(KCl), C=0.005M",E3bg,Approximate,L34,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH2,4.95,20,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH2,4.90,30,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH2,4.95,40,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH2,5.10,50,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7527,Nc1ccc(C(=O)O)cc1,pKAH2,5.25,60,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7527,,AH -7528,Nc1ccc(C(=O)O)c(Br)c1,pKAH1,1.45,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7528,,AH -7528,Nc1ccc(C(=O)O)c(Br)c1,pKAH2,3.853,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7528,,AH -7529,Nc1ccc(C(=O)O)cc1Br,pKAH1,0.209,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7529,,AH -7529,Nc1ccc(C(=O)O)cc1Br,pKAH2,4.316,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7529,,AH -7530,Nc1ccc(C(=O)O)c(Cl)c1,pKAH1,1.426,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7530,,AH -7530,Nc1ccc(C(=O)O)c(Cl)c1,pKAH2,3.927,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7530,,AH -7531,Nc1cc(Br)c(C(=O)O)c(Br)c1,pKAH1,0.928,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7531,,AH -7531,Nc1cc(Br)c(C(=O)O)c(Br)c1,pKAH2,2.750,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7531,,AH -7532,Nc1cc(Cl)c(C(=O)O)c(Cl)c1,pKAH1,0.764,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7532,,AH -7532,Nc1cc(Cl)c(C(=O)O)c(Cl)c1,pKAH2,2.759,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7532,,AH -7534,Cc1cc(N)cc(C)c1C(=O)O,pKAH1,2.488,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7534,,AH -7534,Cc1cc(N)cc(C)c1C(=O)O,pKAH2,4.699,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7534,,AH -7535,Nc1ccc(C(=O)O)c(O)c1,pKAH1,1.684,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7535,,AH -7535,Nc1ccc(C(=O)O)c(O)c1,pKAH2,3.625,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7535,,AH -7536,COc1cc(N)ccc1C(=O)O,pKAH1,1.801,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7536,,AH -7536,COc1cc(N)ccc1C(=O)O,pKAH2,5.098,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7536,,AH -7537,Cc1cc(N)ccc1C(=O)O,pKAH1,2.497,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7537,,AH -7537,Cc1cc(N)ccc1C(=O)O,pKAH2,4.813,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7537,,AH -7538,Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,pKAH1,0.527,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7538,,AH -7538,Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,pKAH2,3.217,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7538,,AH -7539,COC(=O)c1ccc(N)cc1,pKAH1,2.5,25,C=0.002-0.04M,E3bg,Approximate,C19,,,4-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7539,,AH -7539,COC(=O)c1ccc(N)cc1,pKAH1,2.45,25,Entropy titration technique,E3bg,Approximate,C19,,,4-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7539,,AH -7540,NCCCC(=O)O,pKAH1,10.66,20,I=0.5 (KNO.2 3),E3b,Uncertain,A30,,,4-Amino-n-butanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7540,,AH -7541,NCC#CC(=O)O,pKAH1,1.80,20,C=0.01M,E3bg,Approximate,J7,,,4-Aminobut-2-ynoic-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7541,,AH -7541,NCC#CC(=O)O,pKAH2,8.34,20,C=0.01M,E3bg,Approximate,J7,,,4-Aminobut-2-ynoic-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7541,,AH -7544,CCC(N)C(=O)OC,pKAH1,7.640,25,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7544,,AH -7544,CCC(N)C(=O)OC,pKAH1,7.327,37,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7544,,AH -7544,CCC(N)C(=O)OC,pKAH1,6.989,50,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7544,,AH -7545,CC(N)CC(=O)O,pKAH1,3.50,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7545,,AH -7545,CC(N)CC(=O)O,pKAH2,10.44,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7545,,AH -7545,CC(N)CC(=O)O,pKAH1,3.55,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7545,,AH -7545,CC(N)CC(=O)O,pKAH2,10.19,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7545,,AH -7545,CC(N)CC(=O)O,pKAH1,3.55,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7545,,AH -7545,CC(N)CC(=O)O,pKAH2,9.80,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7545,,AH -7546,NCCCC(=O)O,pKAH1,10.565,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7546,,AH -7546,NCCCC(=O)O,pKAH1,10.244,37,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7546,,AH -7546,NCCCC(=O)O,pKAH1,9.900,50,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7546,,AH -7547,COC(=O)CCCN,pKAH1,9.839,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7547,,AH -7547,COC(=O)CCCN,pKAH1,9.461,37,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7547,,AH -7547,COC(=O)CCCN,pKAH1,9.091,50,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7547,,AH -7548,NC1(C(=O)O)CCCCCC1,pKAH1,2.59,20,"I=0.1(KCl); =0.02M, concentration constants",E3bg,Approximate,I4,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7548,,AH -7548,NC1(C(=O)O)CCCCCC1,pKAH2,10.46,20,"I=0.1(KCl); =0.02M, concentration constants",E3bg,Approximate,I4,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7548,,AH -7548,NC1(C(=O)O)CCCCCC1,pKAH1,2.67,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants, from pH at half-neutralization",E3bg,Uncertain,M24,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7548,,AH -7548,NC1(C(=O)O)CCCCCC1,pKAH2,9.78,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants, from pH at half-neutralization",E3bg,Uncertain,M24,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7548,,AH -7548,NC1(C(=O)O)CCCCCC1,pKAH2,10.06,30,"I=0.15 (KCl); C=0.005M; ""mixed"" constant",E3bg,Approximate,F18,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7548,,AH -7549,NC1(C(=O)O)CCCCC1,pKAH1,2.41,20,I=0.1 (KCl); C=0.02M ; concentration constants,E3bg,Approximate,I4,,- For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7549,,AH -7549,NC1(C(=O)O)CCCCC1,pKAH2,10.13,20,I=0.1 (KCl); C=0.02M ; concentration constants,E3bg,Approximate,I4,,- For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7549,,AH -7549,NC1(C(=O)O)CCCCC1,pKAH1,2.27,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,,- For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7549,,AH -7549,NC1(C(=O)O)CCCCC1,pKAH2,9.85,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,,- For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7549,,AH -7550,NC1(C(=O)O)CCCC1,pKAH1,2.40,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7550,,AH -7550,NC1(C(=O)O)CCCC1,pKAH2,10.31,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7550,,AH -7550,NC1(C(=O)O)CCCC1,pKAH1,2.54,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7550,,AH -7550,NC1(C(=O)O)CCCC1,pKAH2,10.33,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7550,,AH -7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,pKAH1(erythro),3.70,20,"C=10-4M, I=0.1(KCl), erythro form",E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7551,,AH -7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,pKAH2(erythro),8.68,20,"C=10-4M, I=0.1(KCl), erythro form",E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7551,,AH -7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,pKAH1(threo),3.6,20,threo form,E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7551,,AH -7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,pKAH2(threo),8.68,20,threo form,E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7551,,AH -7553,NCCOS(=O)(=O)[O-],pKAH1,9.7638,5,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7553,,AH -7553,NCCOS(=O)(=O)[O-],pKAH1,9.4628,15,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7553,,AH -7553,NCCOS(=O)(=O)[O-],pKAH1,9.1821,25,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7553,,AH -7553,NCCOS(=O)(=O)[O-],pKAH1,8.9201,35,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7553,,AH -7553,NCCOS(=O)(=O)[O-],pKAH1,8.6768,45,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7553,,AH -7554,NCCS(=O)CCC(=O)O,pKAH2,8.21,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphinylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7554,,AH -7555,NCCS(=O)(=O)CCC(=O)O,pKAH2,7.94,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphonylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7555,,AH -7557,NCCCCCC(=O)O,pKAH1,10.96,21,C=0.01M,E3bg,Approximate,P17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7557,,AH -7557,NCCCCCC(=O)O,pKAH1,10.62,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7557,,AH -7557,NCCCCCC(=O)O,pKAH1,10.50,20,"I=0.1(KNO3).""mixed"" constant",E3bg,Approximate,H31,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7557,,AH -7557,NCCCCCC(=O)O,pKAH1,11.04,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7557,,AH -7561,CC(C)(N)C(O)C(=O)O,pKAH1,2.40,,,,,K6,,,β-Amino-α-hydroxyisovaleric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7561,,AH -7561,CC(C)(N)C(O)C(=O)O,pKAH2,10.05,,,,,K6,,,β-Amino-α-hydroxyisovaleric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7561,,AH -7562,CC(C)(N)C(=O)O,pKAH2,10.02,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7562,,AH -7562,CC(C)(N)C(=O)O,pKAH1,2.35,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7562,,AH -7562,CC(C)(N)C(=O)O,pKAH2,10.25,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7562,,AH -7562,CC(C)(N)C(=O)O,pKAH1,2.38,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7562,,AH -7562,CC(C)(N)C(=O)O,pKAH2,10.10,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7562,,AH -7562,CC(C)(N)C(=O)O,pKAH1,2.35,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7562,,AH -7562,CC(C)(N)C(=O)O,pKAH2,10.08,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7562,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH2,3.4361,0,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,3.3705,5,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,3.3059,10,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,3.2443,15,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,3.1854,20,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,3.1264,25,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,3.0708,30,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,3.0198,35,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,2.9730,40,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,2.9256,45,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7564,Cc1cc(S(=O)(=O)O)ccc1N,pKAH1,2.8821,50,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7564,,AH -7565,NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O,pKAH1,1.88,25,C=0.02M,E,,P22,,,α-Amino-β-(pentafluorophenyl)propionic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7565,,AH -7565,NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O,pKAH2,8.47,25,C=0.02M,E,,P22,,,α-Amino-β-(pentafluorophenyl)propionic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7565,,AH -7566,NCCCCC(=O)O,pKAH1,10.94,21.5,C=0.01M,E3bg,Approximate,P17,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7566,,AH -7566,NCCCCC(=O)O,pKAH1,10.91,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7566,,AH -7567,NCCC(=O)O,pKAH1,3.650,0,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,11.050,0,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH1,3.583,15,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.582,15,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH1,3.551,25,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.295,25,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH1,3.530,35,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.029,35,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH1,3.517,45,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,9.780,45,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.333,25,corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.016,37,corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,9.694,50,corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.06,30,"I=0.15, C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.39,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH1,3.68,15,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.44,15,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH1,3.66,25,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.16,25,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH1,3.65,40,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,9.80,40,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7567,NCCC(=O)O,pKAH2,10.06,30,"C=0.005M, I=0.3(KCl), ""mixed' constant",E3bg,Uncertain,F16,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7567,,AH -7571,COC(=O)CCN,pKAH1,9.170,25,corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7571,,AH -7571,COC(=O)CCN,pKAH1,8.804,37,corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7571,,AH -7571,COC(=O)CCN,pKAH1,8.454,50,corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7571,,AH -7572,Nc1ccc(C(=O)O)c(O)c1,pKAH1,2.02,not_stated,I=0.1,E3bg,Uncertain,T27,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7572,,AH -7572,Nc1ccc(C(=O)O)c(O)c1,pKAH2,3.73,not_stated,I=0.1,E3bg,Uncertain,T27,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7572,,AH -7573,NOCC(=O)O,pKAH1,2.87,23+2,C=0.05M,E3bg,Uncertain,B62,,,Aminoxyacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7573,,AH -7573,NOCC(=O)O,pKAH2,4.67,23+2,C=0.05M,E3bg,Uncertain,B62,,,Aminoxyacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7573,,AH -7573,NOCC(=O)O,pKAH1,4.15,not_stated,C=0.005M,E3bg,Uncertain,T11,,,Aminoxyacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7573,,AH -7574,CCC(ON)C(=O)O,pKAH1,4.47,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxy-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7574,,AH -7575,CC(CC(=O)O)ON,pKAH1,3.83,23+2,C=0.05M,E3bg,Uncertain,B62,,,3-Aminoxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7575,,AH -7575,CC(CC(=O)O)ON,pKAH2,5.23,23+2,C=0.05M,E3bg,Uncertain,B62,,,3-Aminoxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7575,,AH -7576,CCCCC(ON)C(=O)O,pKAH1,4.43,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxyhexanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7576,,AH -7578,CC(C)C(ON)C(=O)O,pKAH1,4.55,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxyisovaleric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7578,,AH -7579,NOC(C(=O)O)c1ccccc1,pKAH1,4.03,not_stated,C=0.005M,E3bg,Uncertain,T11,,,α-Aminoxyphenylacetic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7579,,AH -7581,CC(ON)C(=O)O,pKAH1,4.72,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxypropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7581,,AH -7583,NC(=O)C[C@H](N)C(=O)O,pKAH2,8.72,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7583,,AH -7583,NC(=O)C[C@H](N)C(=O)O,pKAH1,2.14,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R13,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7583,,AH -7583,NC(=O)C[C@H](N)C(=O)O,pKAH2,8.72,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R13,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7583,,AH -7583,NC(=O)C[C@H](N)C(=O)O,pKAH2,9.13,15,C=0.01M,E3bg,Approximate,P17,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7583,,AH -7585,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH1,6.75,30,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,L23,,- Other measurements: B35,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7585,,AH -7585,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH2,9.32,30,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,L23,,- Other measurements: B35,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7585,,AH -7585,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH1,6.72,30,From reaction with chloroacetamide,KIN,Uncertain,L23,,- Other measurements: B35,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7585,,AH -7585,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH2,9.39,30,From reaction with chloroacetamide,KIN,Uncertain,L23,,- Other measurements: B35,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7585,,AH -7585,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH1,1.94,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R13,,- Other measurements: B35,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7585,,AH -7585,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH2,3.71,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R13,,- Other measurements: B35,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7585,,AH -7585,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH3,9.63,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R13,,- Other measurements: B35,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7585,,AH -7585,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH2,3.88,25,C=0.001M,E,,D20,,- Other measurements: B35,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7585,,AH -7585,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,pKAH3,9.78,25,C=0.001M,E,,D20,,- Other measurements: B35,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7585,,AH -7586,N[C@@H](CC(=O)O)C(=O)O,pKAH1,1.94,25,"I=0.1(KNO3).""mixed"" constants",E3bg,Approximate,R13,,- Other measurements: B35,Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7586,,AH -7586,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.71,25,"I=0.1(KNO3).""mixed"" constants",E3bg,Approximate,R13,,- Other measurements: B35,Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7586,,AH -7586,N[C@@H](CC(=O)O)C(=O)O,pKAH3,9.63,25,"I=0.1(KNO3).""mixed"" constants",E3bg,Approximate,R13,,- Other measurements: B35,Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7586,,AH -7586,N[C@@H](CC(=O)O)C(=O)O,pKAH2,3.88,25,C=0.001M,E,,D20,,- Other measurements: B35,Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7586,,AH -7586,N[C@@H](CC(=O)O)C(=O)O,pKAH3,9.78,25,C=0.001M,E,,D20,,- Other measurements: B35,Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7586,,AH -7587,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,pKAH1,2.06,30,"I=0.1(KCl), C=0.005, ""mixed"" constants",E3bg,Uncertain,S34,,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7587,,AH -7587,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,pKAH2,3.34,30,"I=0.1(KCl), C=0.005, ""mixed"" constants",E3bg,Uncertain,S34,,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7587,,AH -7587,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,pKAH3,9.07,30 (assumed),"I=0.1(KCl), C=0.005, ""mixed"" constants",E3bg,Approximate,S34,,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7587,,AH -7590,Br.NCCSC[C@H](NC(=O)c1ccccc1)C(N)=O,pKAH1,9.4,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Benzoyl-S-2-aminoethyl-L-cysteinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7590,,AH -7591,Br.NCCCC[C@H](NC(=O)c1ccccc1)C(N)=O,pKAH1,10.3,30,insufficient details,E3bg,Uncertain,W3a,,,N(α)-Benzoyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7591,,AH -7593,NC(=O)NCCC[C@H](N)C(=O)O,pKAH1,9.69,20,C=0.01M,E3bg,Approximate,P17,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7593,,AH -7594,N[C@@H]1CONC1=O,pKAH1,4.50,10,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7594,,AH -7594,N[C@@H]1CONC1=O,pKAH2,7.74,10,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7594,,AH -7594,N[C@@H]1CONC1=O,pKAH1,4.5,25,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7594,,AH -7594,N[C@@H]1CONC1=O,pKAH2,7.43,25,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7594,,AH -7594,N[C@@H]1CONC1=O,pKAH1,4.46,40,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7594,,AH -7594,N[C@@H]1CONC1=O,pKAH2,7.29,40,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7594,,AH -7594,N[C@@H]1CONC1=O,pKAH1,4.44,50,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7594,,AH -7594,N[C@@H]1CONC1=O,pKAH2,7.2,50,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7594,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,8,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L12,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.11,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L12,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,8.21,25,"I=0.16(KNO3), f =0.75",E3bg,Approximate,C27,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.36,25,"I=0.16(KNO3), f =0.75",E3bg,Approximate,C27,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,8.53,20,C=0.01M,E3bg,Approximate,P17,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.53,20,C=0.01M,E3bg,Approximate,P17,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,8.84,5,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,11.20,5,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,8.58,15,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.89,15,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,8.37,25,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.70,25,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,8.17,10.5,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.50,10.5,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,7.98,45,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.34,45,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,7.85,55,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.23,55,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,7.69,65,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.08,65,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,7.52,75,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,9.93,75,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,7.38,85,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,9.85,85,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,7.28,95,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,9.76,95,I~0.01,E3bg,Approximate,C23,,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH2,8.392,25,"I=0.002-1.0 , extrapolation against I^(1/2)",E3bg,Approximate,W25,Thermodynamic quantities are derived from the results,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7595,N[C@@H](CS)C(=O)O,pKAH3,10.761,25,"I=0.002-1.0 , extrapolation against I^(1/2)",E3bg,Approximate,W25,Thermodynamic quantities are derived from the results,"- Other measurements: D16, F16",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7595,,AH -7596,CC(=O)NCCSC[C@H](N)C(=O)O,pKAH2,8.65,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7596,,AH -7600,NCCSC[C@H](N)C(=O)O,pKAH2,8.22,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7600,,AH -7600,NCCSC[C@H](N)C(=O)O,pKAH3,9.52,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7600,,AH -7600,NCCSC[C@H](N)C(=O)O,pKAH2,8.37,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7600,,AH -7600,NCCSC[C@H](N)C(=O)O,pKAH3,9.83,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7600,,AH -7603,CCOC(=O)CCSC[C@H](N)C(=O)O,pKAH1,8.65,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-carbethoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7603,,AH -7604,N[C@@H](CSCC(=O)O)C(=O)O,pKAH3,8.95,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7604,,AH -7607,N#CCCSC[C@H](N)C(=O)O,pKAH1,8.60,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7607,,AH -7608,NCC(=O)N[C@@H](CS)C(=O)O,pKAH1,8.01,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material",E3bg,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7608,,AH -7608,NCC(=O)N[C@@H](CS)C(=O)O,pKAH2,9.58,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material",E3bg,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7608,,AH -7608,NCC(=O)N[C@@H](CS)C(=O)O,pKAH2,9.46,30,From reaction with chloroacetamide,KIN,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7608,,AH -7610,CSC[C@H](N)C(=O)O,pKAH1,8.73,25,"I=0.1(KNO3), , concentration constant",E3bg,Approximate,L12,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7610,,AH -7610,CSC[C@H](N)C(=O)O,pKAH1,8.97,25,"I=0.004-1.0, extrapolation against I^(1/2)",E3bg,Approximate,W25,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7610,,AH -7611,CCOC(=O)[C@@H](N)CS,pKAH1,9.06,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7611,,AH -7611,CCOC(=O)[C@@H](N)CS,pKAH2,6.65,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7611,,AH -7611,CCOC(=O)[C@@H](N)CS,pKAH1,9.05,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7611,,AH -7611,CCOC(=O)[C@@H](N)CS,pKAH2,6.53,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7611,,AH -7612,COC(=O)[C@@H](N)CS,pKAH1,6.65,25,Corrected from I=0.1(KCl); f=0.772,E3bg,Approximate,H27,,,Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7612,,AH -7612,COC(=O)[C@@H](N)CS,pKAH2,9.04,25,Corrected from I=0.1(KCl); f=0.772,E3bg,Approximate,H27,,,Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7612,,AH -7613,COC(=O)[C@@H](N)CSC,pKAH1,6.7,25,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7613,,AH -7613,COC(=O)[C@@H](N)CSC,pKAH1,6.39,37,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7613,,AH -7613,COC(=O)[C@@H](N)CSC,pKAH1,6.07,50,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7613,,AH -7614,NCC[C@H](N)C(=O)O,pKAH1,1.87,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7614,,AH -7614,NCC[C@H](N)C(=O)O,pKAH2,8.31,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7614,,AH -7614,NCC[C@H](N)C(=O)O,pKAH3,10.25,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7614,,AH -7615,COC(=O)C(N)CCN,pKAH1,8.74,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7615,,AH -7615,COC(=O)C(N)CCN,pKAH2,6.23,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7615,,AH -7616,NC[C@H](N)C(=O)O,pKAH1,1.59,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7616,,AH -7616,NC[C@H](N)C(=O)O,pKAH2,6.76,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7616,,AH -7616,NC[C@H](N)C(=O)O,pKAH3,9.34,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7616,,AH -7617,COC(=O)C(N)CN,pKAH1,8.33,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7617,,AH -7617,COC(=O)C(N)CN,pKAH2,4.86,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7617,,AH -7620,CCNc1ccccc1C(=O)O,pKAH1,1.85,22,C=0.002-0.005M; I=0.1 (KCl),E3bg,Uncertain,U2,,,2-Ethylaminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7620,,AH -7620,CCNc1ccccc1C(=O)O,pKAH2,5.75,22,C=0.002-0.005M; I=0.1 (KCl),E3bg,Uncertain,U2,,,2-Ethylaminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7620,,AH -7622,N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.18,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R13,,,Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7622,,AH -7622,N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.18,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R13,,,Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7622,,AH -7622,N[C@@H](CCC(=O)O)C(=O)O,pKAH3,9.64,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R13,,,Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7622,,AH -7622,N[C@@H](CCC(=O)O)C(=O)O,pKAH3,10.06,15,C=0.01(M),E3bg,Approximate,P17,,,Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7622,,AH -7622,N[C@@H](CCC(=O)O)C(=O)O,,,5-50,pk1 = 1961.6/T + 9.227 + 0.01919T,E1b,,L32,,,Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7622,, -7622,N[C@@H](CCC(=O)O)C(=O)O,,,5-50,pk2 = 1278.8/T + 4.020 + 0.01347T,E1b,,L32,,,Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7622,, -7622,N[C@@H](CCC(=O)O)C(=O)O,,,5-50,pk3 = 2094.0/T + 2.347,E1b,,L32,,,Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7622,, -7625,C[C@](N)(CCC(=O)O)C(=O)O,pKAH2,4.05,25,"I=0.1(NaClO4), f+=0.775",E3bg,Approximate,N26,,- Other measurements: P23,"glutamic acid, α-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7625,,AH -7625,C[C@](N)(CCC(=O)O)C(=O)O,pKAH3,9.72,25,"I=0.1(NaClO4), f+=0.775",E3bg,Approximate,N26,,- Other measurements: P23,"glutamic acid, α-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7625,,AH -7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pKAH1,2.94,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7627,,AH -7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pKAH2,4.34,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7627,,AH -7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pKAH3,7.42,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7627,,AH -7628,COC(=O)CC[C@H](N)C(=O)OC,pKAH1,7.03,25,Corrected from I=0.1(KCl) ; f+=0.772,E3bg,Approximate,H26,,,Glutamic acid dimethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7628,,AH -7630,NC(=O)CC[C@H](N)C(=O)O,pKAH1,2.17,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R13,,,Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7630,,AH -7630,NC(=O)CC[C@H](N)C(=O)O,pKAH2,9.01,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R13,,,Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7630,,AH -7630,NC(=O)CC[C@H](N)C(=O)O,pKAH1,9.34,15,C=0.01M,E3bg,Approximate,P17,,,Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7630,,AH -7631,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH2,3.61,30,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,L23,,,Glutathione,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7631,,AH -7631,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH3,8.65,30,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,L23,,,Glutathione,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7631,,AH -7631,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH4,9.52,30,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,L23,,,Glutathione,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7631,,AH -7631,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH1,3.5,25,"C=0.005M, I=0.3(KCl), ""mixed"" constants",E3bg,Uncertain,Z7,,,Glutathione,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7631,,AH -7631,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH2,8.7,25,"C=0.005M, I=0.3(KCl), ""mixed"" constants",E3bg,Uncertain,Z7,,,Glutathione,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7631,,AH -7631,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,pKAH3,10.0,25,"C=0.005M, I=0.3(KCl), ""mixed"" constants",E3bg,Uncertain,Z7,,,Glutathione,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7631,,AH -7633,C[C@H](NCc1ccccc1)C(=O)NCC(=O)O,pKAH1,3.28,25,"I=0.12(NaCl), , ""mixed"" constants",E,Approximate,S4,,,"glycine, N-benzylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7633,,AH -7633,C[C@H](NCc1ccccc1)C(=O)NCC(=O)O,pKAH2,7.05,25,"I=0.12(NaCl), , ""mixed"" constants",E,Approximate,S4,,,"glycine, N-benzylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7633,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.753,0,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.6632,5,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.5777,10,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.4924,15,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.4133,20,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.3327,25,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.2560,30,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.1819,35,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.1134,40,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.0421,45,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,7.9795,50,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,7.9097,55,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH1,1.81,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.27,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.7,0,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.35,20,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7634,O=C(O)CN(CCO)CCO,pKAH2,8.2,37,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7634,,AH -7638,CN(CC(=O)O)C1CCCCC1,pKAH1,1.96,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7638,,AH -7638,CN(CC(=O)O)C1CCCCC1,pKAH2,10.71,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7638,,AH -7639,CCN(CC)CC(=O)O,pKAH1,1.97,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7639,,AH -7639,CCN(CC)CC(=O)O,pKAH2,10.51,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7639,,AH -7639,CCN(CC)CC(=O)O,pKAH1,2.04,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7639,,AH -7639,CCN(CC)CC(=O)O,pKAH2,10.47,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7639,,AH -7640,CN(C)CC(=O)O,pKAH1,2.06,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7640,,AH -7640,CN(C)CC(=O)O,pKAH2,9.88,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7640,,AH -7640,CN(C)CC(=O)O,pKAH1,2.08,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7640,,AH -7640,CN(C)CC(=O)O,pKAH2,9.80,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7640,,AH -7641,NCC(=O)NCC(=O)O,pKAH1,8.04,30,"I=0.15 (KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,- Other measurements: K19,"glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7641,,AH -7642,NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O,pKAH1,7.82,30,"I=0.1 (KCl), , ""mixed"" constants",E3bg,Uncertain,L23,,,"glycine, glycyl-L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7642,,AH -7642,NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O,pKAH2,9.04,30,"I=0.1 (KCl), , ""mixed"" constants",E3bg,Uncertain,L23,,,"glycine, glycyl-L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7642,,AH -7643,NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.30,25,"I=0.16, concentration constants",E3bg,Approximate,K26,,- Other measurements: K19,"glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7643,,AH -7643,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,7.96,25,"I=0.16, concentration constants",E3bg,Approximate,K26,,- Other measurements: K19,"glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7643,,AH -7643,NCC(=O)NCC(=O)NCC(=O)O,pKAH2,7.79,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,- Other measurements: K19,"glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7643,,AH -7644,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,pKAH1,3.25,25,"I=0.16, concentration constants",E3bg,Approximate,K26,,- Other measurements: K19,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7644,,AH -7644,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,pKAH2,7.98,25,"I=0.16, concentration constants",E3bg,Approximate,K26,,- Other measurements: K19,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7644,,AH -7644,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,pKAH2,7.63,30,"I=0.15(KCl), C=0.005M, ""mixed"" constants",E3bg,Approximate,F18,,- Other measurements: K19,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7644,,AH -7649,NCC(N)=O,pKAH1,8.8,0,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,Glycine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7649,,AH -7649,NCC(N)=O,pKAH1,8.2,20,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,Glycine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7649,,AH -7649,NCC(N)=O,pKAH1,7.7,37,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,Glycine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7649,,AH -7651,CCOC(=O)CN,pKAH1,7.69,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.40,37,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.09,50,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,8.38,0,"Concentration constant, average for I=0.01, 0.10(KBr)",E3bg,Approximate,W21,,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.72,25,"Average for results at I=0.05, 0.075, 0.10",E3bg,Approximate,W21,,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.41,35.5,I=0.1,E3bg,Approximate,W21,,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.25,41.95,I=0.1,E3bg,Approximate,W21,,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.10,49.45,I=0.1,E3bg,Approximate,W21,,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.84,20,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.75,25,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.65,30,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.56,35,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.48,40,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7651,CCOC(=O)CN,pKAH1,7.38,45,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,Other measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7651,,AH -7654,COC(=O)CN,pKAH1,7.66,25,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7654,,AH -7654,COC(=O)CN,pKAH1,7.33,37,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7654,,AH -7654,COC(=O)CN,pKAH1,7.00,50,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7654,,AH -7657,N=C(N)NOCC(=O)O,pKAH1,2.68,23+2,C=0.05M,E3bg,Uncertain,B62,,,Guanidinyloxyacetic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7657,,AH -7657,N=C(N)NOCC(=O)O,pKAH2,7.51,23+2,C=0.05M,E3bg,Uncertain,B62,,,Guanidinyloxyacetic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7657,,AH -7658,N=C(N)NOCCCC(=O)O,pKAH1,4.07,23+2,C=0.05M,E3bg,Uncertain,B62,,,γ-Guanidinyloxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7658,,AH -7658,N=C(N)NOCCCC(=O)O,pKAH2,7.59,23+2,C=0.05M,E3bg,Uncertain,B62,,,γ-Guanidinyloxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7658,,AH -7662,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,pKAH2,7.15,25,"C=0.01-0.001M, I=0.1(KCl), , concentration constants",E3bg,Approximate,S13,,,"L-Histidine, N-β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7662,,AH -7662,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,pKAH3,9.49,25,"C=0.01-0.001M, I=0.1(KCl), , concentration constants",E3bg,Approximate,S13,,,"L-Histidine, N-β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7662,,AH -7664,N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,pKAH1,1.96,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7664,,AH -7664,N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,pKAH2,5.36,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7664,,AH -7664,N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,pKAH3,9.30,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7664,,AH -7671,Cn1cncc1C[C@H](N)C(=O)O,pKAH1,1.92,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,"histidine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7671,,AH -7671,Cn1cncc1C[C@H](N)C(=O)O,pKAH2,6.56,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,"histidine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7671,,AH -7671,Cn1cncc1C[C@H](N)C(=O)O,pKAH3,8.73,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,"histidine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7671,,AH -7683,NC(CCS)C(=O)O,pKAH2,8.70,30,"C=0.005M, I=0.3(KCl), constants",E3bg,Uncertain,F16,,,DL-Homocysteine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7683,,AH -7683,NC(CCS)C(=O)O,pKAH3,10.46,30,"C=0.005M, I=0.3(KCl), constants",E3bg,Uncertain,F16,,,DL-Homocysteine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7683,,AH -7687,CC[C@H](C)[C@H](N)C(=O)O,pKAH1,9.785,25,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,,,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7687,,AH -7688,CC[C@@](C)(O)[C@H](N)C(=O)O,pKAH1,2.25,,,,,K6,,,"isoleucine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7688,,AH -7688,CC[C@@](C)(O)[C@H](N)C(=O)O,pKAH2,9.00,,,,,K6,,,"isoleucine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7688,,AH -7689,CC[C@@](C)(S)[C@H](N)C(=O)O,pKAH2,8.10,30,"C=0.005M, I=0.3(KCl), , ""mixed"" constants",E3bg,Uncertain,F16,,,"isoleucine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7689,,AH -7689,CC[C@@](C)(S)[C@H](N)C(=O)O,pKAH3,10.6,30,"C=0.005M, I=0.3(KCl), , ""mixed"" constants",E3bg,Uncertain,F16,,,"isoleucine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7689,,AH -7690,CC[C@H](C)[C@H](N)C(=O)OC,pKAH1,7.542,25,"Corrected from I=0.1(KCl), f=0.772",E3bg,Approximate,H25,,,Isoleucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7690,,AH -7692,CC(C)C(O)[C@H](N)C(=O)O,pKAH1(threo),2.32,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7692,,AH -7692,CC(C)C(O)[C@H](N)C(=O)O,pKAH2(threo),9.23,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7692,,AH -7692,CC(C)C(O)[C@H](N)C(=O)O,pKAH1(erhythro),2.64,20 (assumed),"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7692,,AH -7692,CC(C)C(O)[C@H](N)C(=O)O,pKAH2(erythro),9.17,20 (assumed),"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7692,,AH -7693,CC(C)C(O)[C@](C)(N)C(=O)O,pKAH1(threo),2.62,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7693,,AH -7693,CC(C)C(O)[C@](C)(N)C(=O)O,pKAH2(threo),9.54,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7693,,AH -7693,CC(C)C(O)[C@](C)(N)C(=O)O,pKAH1(erhythro),2.47,20 (assumed),"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7693,,AH -7693,CC(C)C(O)[C@](C)(N)C(=O)O,pKAH2(erythro),9.62,20 (assumed),"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7693,,AH -7695,CCOC(=O)[C@@H](N)CC(C)C,pKAH1,7.66,25,Corrected from I=0.1(kc1); 0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7695,,AH -7695,CCOC(=O)[C@@H](N)CC(C)C,pKAH1,7.35,37,Corrected from I=0.1(kc1); 0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7695,,AH -7695,CCOC(=O)[C@@H](N)CC(C)C,pKAH1,7.06,50,Corrected from I=0.1(kc1); 0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7695,,AH -7696,COC(=O)[C@@H](N)CC(C)C,pKAH1,7.62,25,"Corrected from I=0.11(KCl), f+= 0.772",E3bg,Approximate,H26,,,Leucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7696,,AH -7696,COC(=O)[C@@H](N)CC(C)C,pKAH1,7.63,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7a,,,Leucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7696,,AH -7698,NCCCC[C@H](N)C(=O)O,pKAH1,9.06,25,"I=0.1(NaClO4), f+=0.775",E3bg,Approximate,N27,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7698,,AH -7698,NCCCC[C@H](N)C(=O)O,pKAH2,10.54,25,"I=0.1(NaClO4), f+=0.775",E3bg,Approximate,N27,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7698,,AH -7698,NCCCC[C@H](N)C(=O)O,pKAH1,9.03,20,C=0.01M,E3bg,Approximate,P17,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7698,,AH -7698,NCCCC[C@H](N)C(=O)O,pKAH1,9.03,20,C=0.01M,E3bg,Approximate,H31,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7698,,AH -7703,NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,pKAH1,2.92,25,I=0.15(KCl) C=0.002M concentration constants,E3bg,Approximate,F13,,,"L-Lysine, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7703,,AH -7703,NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,pKAH2,7.16,25,I=0.15(KCl) C=0.002M concentration constants,E3bg,Approximate,F13,,,"L-Lysine, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7703,,AH -7703,NCCCC[C@H](NC(=O)[C@@H](N)CO)C(=O)O,pKAH3,10.49,25,I=0.15(KCl) C=0.002M concentration constants,E3bg,Approximate,F13,,,"L-Lysine, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7703,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH1,2.13,10,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH2,9.73,10,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH1,2.125,25,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH2,9.28,25,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH1,2.125,30,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH2,9.15,30,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH1,2.12,40,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH2,8.92,40,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH2,9.04,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L12,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH2,9.08,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7704,CSCC[C@H](N)C(=O)O,pKAH2,9.31,18,C=0.01M,E3bg,Approximate,P17,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7704,,AH -7706,CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O,pKAH1,7.40,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7706,,AH -7707,COC(=O)[C@@H](N)CCSC,pKAH1,7.09,25,Corrected from I=0.1 (KCl) ; f+= 0.772 contained traces of free acid,E3bg,Uncertain,H26,,,Methionine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7707,,AH -7708,O=C(O)C#CCN1CCOCC1,pKAH1,1.79,20,C=0.01M,E3bg,Approximate,J7,,,4-Morpholinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7708,,AH -7708,O=C(O)C#CCN1CCOCC1,pKAH2,5.57,20,C=0.01M,E3bg,Approximate,J7,,,4-Morpholinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7708,,AH -7710,CCCC[C@H](N)C(=O)O,pKAH1,9.879,25,Corrected from I=0.1(KCl); f+ - 0.772,E3bg,Approximate,H25,,,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7710,,AH -7710,CCCC[C@H](N)C(=O)O,pKAH1,9.63,30,"DL-isomer, I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7710,,AH -7710,CCCC[C@H](N)C(=O)O,pKAH1,9.92,18,C=0.01M,E3bg,Approximate,P17,,,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7710,,AH -7712,CCCC(O)[C@H](N)C(=O)O,pKAH1(threo),2.37,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7712,,AH -7712,CCCC(O)[C@H](N)C(=O)O,pKAH2(threo),9.22,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7712,,AH -7712,CCCC(O)[C@H](N)C(=O)O,pKAH1(erythro),2.37,20 (assumed),"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7712,,AH -7712,CCCC(O)[C@H](N)C(=O)O,pKAH2(erythro),9.20,20 (assumed),"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7712,,AH -7713,CCCC[C@H](N)C(=O)OC,pKAH1,7.682,25,Corrected from I=0.1 (KCl); f+= 0.772,E3bg,Approximate,H25,,,Norleucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7713,,AH -7714,CCC[C@H](N)C(=O)O,pKAH1,9.869,25,Corrected from I=0.1M(KCl); f+=0.772,E3bg,Approximate,H25,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7714,,AH -7714,CCC[C@H](N)C(=O)O,pKAH1,9.87,19,C=0.01M,E3bg,Approximate,P17,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp7714,,AH -7716,CCC(O)[C@H](N)C(=O)O,pKAH1(threo),2.32,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7716,,AH -7716,CCC(O)[C@H](N)C(=O)O,pKAH2(threo),9.12,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7716,,AH -7716,CCC(O)[C@H](N)C(=O)O,pKAH1(erythro),2.44,20 (assumed),"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7716,,AH -7716,CCC(O)[C@H](N)C(=O)O,pKAH2(erythro),9.19,20 (assumed),"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7716,,AH -7717,CCC[C@H](N)C(=O)OC,pKAH1,7.662,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,,,Norvaline methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7717,,AH -7718,NCCC[C@H](N)C(=O)O,pKAH2,8.75,20,C=0.01M,E3bg,Approximate,P17,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7718,,AH -7718,NCCC[C@H](N)C(=O)O,pKAH3,10.73,20,C=0.01M,E3bg,Approximate,P17,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7718,,AH -7728,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,pKAH1,9.03,20,C=0.01M,E3bg,Approximate,P17,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7728,,AH -7731,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,pKAH1,2.218,25,Low values of I,E,,H14,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7731,,AH -7731,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,pKAH2,9.157,25,Low values of I,E,,H14,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7731,,AH -7731,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,pKAH3,10.629,25,Low values of I,E,,H14,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7731,,AH -7736,O=C(O)[C@H](CO)Nc1ccccc1,pKAH1(threo),2.13,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7736,,AH -7736,O=C(O)[C@H](CO)Nc1ccccc1,pKAH2(threo),8.82,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7736,,AH -7736,O=C(O)[C@H](CO)Nc1ccccc1,pKAH1(erythro),2.08,20 (assumed),"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7736,,AH -7736,O=C(O)[C@H](CO)Nc1ccccc1,pKAH2(erythro),8.86,20 (assumed),"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7736,,AH -7736,O=C(O)[C@H](CO)Nc1ccccc1,pKAH2,8.86,17,C=0.01M,E3bg,Approximate,P17,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7736,,AH -7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,pKAH1,<3,,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7737,,AH -7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,pKAH2,7.02,0,"C=0.1M, ""mixed"" constants",E3bg,Approximate,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7737,,AH -7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,pKAH2,6.82,20,"C=0.1M, ""mixed"" constants",E3bg,Approximate,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7737,,AH -7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,pKAH2,6.70,37,"C=0.1M, ""mixed"" constants",E3bg,Approximate,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7737,,AH -7738,O=C(O)C#CCN1CCNCC1,pKAH1,2.78,20,C=0.01M,E3bg,Approximate,J7,,,4-Piperazinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7738,,AH -7738,O=C(O)C#CCN1CCNCC1,pKAH2,9.28,20,C=0.01M,E3bg,Approximate,J7,,,4-Piperazinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7738,,AH -7739,O=C(O)C1CCCCN1,pKAH2,10.38,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,Piperidine-2-carboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7739,,AH -7740,O=C(O)C#CCN1CCCCC1,pKAH1,1.78,20,C=0.01M,E3bg,Approximate,J7,,,Piperidinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7740,,AH -7740,O=C(O)C#CCN1CCCCC1,pKAH2,8.03,20,C=0.01M,E3bg,Approximate,J7,,,Piperidinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7740,,AH -7741,O=C(O)Cc1ccccn1,pKAH1,2.57,25,"I=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,2-Pyridylacetic acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7741,,AH -7741,O=C(O)Cc1ccccn1,pKAH2,5.68,25,"I=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,2-Pyridylacetic acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7741,,AH -7743,CNCC(=O)O,pKAH1,2.12,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7743,,AH -7743,CNCC(=O)O,pKAH2,10.19,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7743,,AH -7743,CNCC(=O)O,pKAH1,2.09,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7743,,AH -7743,CNCC(=O)O,pKAH2,10.08,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7743,,AH -7744,CN(CC(=O)O)C(=O)CNC(=O)CN,pKAH1,3.3,25,"I=0.16, concentration constants",E3bg,Uncertain,K26,,,"sarcosine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7744,,AH -7744,CN(CC(=O)O)C(=O)CNC(=O)CN,pKAH2,8.4,25,"I=0.16, concentration constants",E3bg,Uncertain,K26,,,"sarcosine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7744,,AH -7746,N[C@@H](CO)C(=O)O,pKAH1,9.26,25,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7746,,AH -7746,N[C@@H](CO)C(=O)O,pKAH1,8.977,37,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7746,,AH -7746,N[C@@H](CO)C(=O)O,pKAH1,8.685,50,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7746,,AH -7746,N[C@@H](CO)C(=O)O,pKAH1,9.34,20,C=0.01M,E3bg,Approximate,P17,,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7746,,AH -7749,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.21,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7749,,AH -7749,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,9.26,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7749,,AH -7749,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.14,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7749,,AH -7749,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,9.01,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7749,,AH -7749,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,9.12,20,C=0.01M,E3bg,Approximate,P17,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7749,,AH -7749,C[C@@H](O)[C@H](N)C(=O)O,pKAH1,2.29,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7749,,AH -7749,C[C@@H](O)[C@H](N)C(=O)O,pKAH2,9.16,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7749,,AH -7750,C[C@@H](O)[C@](C)(N)C(=O)O,pKAH1,2.33,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"threonine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7750,,AH -7750,C[C@@H](O)[C@](C)(N)C(=O)O,pKAH2,9.58,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"threonine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7750,,AH -7752,Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1,pKAH(alpha-imino group),9.6,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Tosyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7752,,AH -7752,Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1,pKAH1,9.7,30,Insufficient details,O,Uncertain,W3a,,,N(α)-Tosyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7752,,AH -7752,Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1,pKAH(epsilon-imino group),10.7,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Tosyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7752,,AH -7754,O=C(O)CNC(CO)(CO)CO,pKAH1,~2.3,,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7754,,AH -7754,O=C(O)CNC(CO)(CO)CO,pKAH2,8.6,0,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7754,,AH -7754,O=C(O)CNC(CO)(CO)CO,pKAH2,8.15,20,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7754,,AH -7754,O=C(O)CNC(CO)(CO)CO,pKAH2,7.8,37,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7754,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,9.57,20,C=0.01M,E3bg,Approximate,P17,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH1,2.46,2,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,10.00,2,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH1,2.46,25,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,9.41,25,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH1,2.46,44,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,8.89,44,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,9.40,25,"C=0.015M, I=0.1(KCl)",E3bg,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH2,8.90,44,"C=0.015M, I=0.1(KCl)",E3bg,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pKAH(indole-ring),-6.23,not_stated,"C=3x10-4M. HI scale, in aq. H2SO4 solutions, protonation on indole ring",O6,Uncertain,A47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7755,,AH -7757,COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,pKAH1,7.29,25,"Corrected from I=0.1(KCl), , f+=0.772, contained traces of free amino-acid",E3bg,Uncertain,H26,,,Tryptophan methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7757,,AH -7758,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,9.21,25,C=0.001M,E3bg,Approximate,C22,,,Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7758,,AH -7758,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.46,25,C=0.001M,E3bg,Approximate,C22,,,Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7758,,AH -7758,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,8.51,60,C=0.004M,E3bg,Approximate,C22,,,Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7758,,AH -7758,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.09,60,C=0.004M,E3bg,Approximate,C22,,,Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7758,,AH -7758,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,8.06,90,"C=0.007M -Micro-ionization constants are obtained from spectrophotometric data",E3bg,Approximate,C22,,,Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7758,,AH -7758,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.00,90,"C=0.007M -Micro-ionization constants are obtained from spectrophotometric data",E3bg,Approximate,C22,,,Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7758,,AH -7758,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,9.00,30,"I=0.15(KCl), C=0.0024M, ""mixed"" constant pK of phenolic group=9.97 from spectrophotometry",E3bg,Uncertain,F15,,,Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7758,,AH -7758,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2,9.23,20,C=0.002M,E3bg,Approximate,P17,,,Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7758,,AH -7758,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3,10.43,20,C=0.002M,E3bg,Approximate,P17,,,Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7758,,AH -7759,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1(LL),3.22,25,"I=0.1, LL-isomer",E3bg,Approximate,W18,,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7759,,AH -7759,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2(LL),8.08,25,"I=0.1, LL-isomer",E3bg,Approximate,W18,,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7759,,AH -7759,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3(LL),10.24,25,"I=0.1, LL-isomer",E3bg,Approximate,W18,,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7759,,AH -7760,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1,6.50,30,"I=0.15 (KCl), C=0.0025M, ""mixed"" constant",E3bg,Uncertain,F15,,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7760,,AH -7760,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1(phenolic),9.95,30 (assumed),pK of phenolic group,E3bg,Uncertain,F15,,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7760,,AH -7760,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1(phenolic),10,30 (assumed),pK of phenolic group,O5,Uncertain,F15,,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7760,,AH -7762,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,pKAH2,5.32,20,C=0.002M,E3bg,Approximate,P17,,,"tyrosine, 3,5-diiodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7762,,AH -7762,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,pKAH3,9.48,20,C=0.002M,E3bg,Approximate,P17,,,"tyrosine, 3,5-diiodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7762,,AH -7764,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH1(LL),3.46,25,"I=0.1, LL isomer",E3bg,Approximate,W18,,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7764,,AH -7764,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH2(LL),7.84,25,"I=0.1, LL isomer",E3bg,Approximate,W18,,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7764,,AH -7764,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pKAH3(LL),10.09,25,"I=0.1, LL isomer",E3bg,Approximate,W18,,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7764,,AH -7765,COC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH1,7.09,25,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H26,,,Tyrosine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7765,,AH -7765,COC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH2,9.89,25,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H26,,,Tyrosine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7765,,AH -7769,CC(C)[C@H](N)C(=O)O,pKAH1,9.736,25,Corrected from I=0.1(KCl); f+* 0.772,E3bg,Approximate,H25,,,Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7769,,AH -7770,CC(C)(O)[C@H](N)C(=O)O,pKAH1,2.14,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7770,,AH -7770,CC(C)(O)[C@H](N)C(=O)O,pKAH2,9.12,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7770,,AH -7770,CC(C)(O)[C@H](N)C(=O)O,pKAH1,2.10,,"I=0.1(KCl), C=0.001M, “mixed” constants",,,K6,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7770,,AH -7770,CC(C)(O)[C@H](N)C(=O)O,pKAH2,9.10,,"I=0.1(KCl), C=0.001M, “mixed” constants",,,K6,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7770,,AH -7771,CCOC(=O)[C@@H](N)C(C)C,pKAH1,7.75,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7a,,,L-Valine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7771,,AH -7772,COC(=O)[C@@H](N)C(C)C,pKAH1,7.49,25,Corrected from I=0.1 (KCl); f_+0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Valine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7772,,AH -7772,COC(=O)[C@@H](N)C(C)C,pKAH1,7.16,37,Corrected from I=0.1 (KCl); f_+0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Valine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7772,,AH -7772,COC(=O)[C@@H](N)C(C)C,pKAH1,6.85,50,Corrected from I=0.1 (KCl); f_+0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Valine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7772,,AH -7777,CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,pKAH1,2.30,25,C=0.01M,E3bg,Approximate,R6,,- Other measurements: B34,6-Aminopenicillanic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7777,,AH -7777,CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,pKAH2,4.90,25,C=0.01M,E3bg,Approximate,R6,,- Other measurements: B34,6-Aminopenicillanic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7777,,AH -7778,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,pKAH1,2.52,25,C=0.01M,E3bg,Approximate,R6,,,Ampicillin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7778,,AH -7778,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,pKAH2,7.24,25,C=0.01M,E3bg,Approximate,R6,,,Ampicillin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7778,,AH -7780,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O,pKAH(imino),5.32,25,C=0.01M,E3bg,Approximate,R6,,,Benzylpenicilloic acid,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp7780,,AH -7780,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O,pKAH2,2.95,23,Insufficient details,,Uncertain,W24,,,Benzylpenicilloic acid,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp7780,,AH -7780,CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O,pKAH3,5.25,23,Insufficient details,,Uncertain,W24,,,Benzylpenicilloic acid,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp7780,,AH -7785,Cc1ncc(C=O)c(CO)c1O,pKAH1,4.00,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,Isopyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7785,,AH -7791,Cc1ncc(CO)c(C=O)c1O,pKAH1,4.13,50,"I=1(KCl), ""mixed"" constants",O5,Approximate,N2,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7791,,AH -7791,Cc1ncc(CO)c(C=O)c1O,pKAH2,8.37,50,"I=1(KCl), ""mixed"" constants",O5,Approximate,N2,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7791,,AH -7791,Cc1ncc(CO)c(C=O)c1O,pKAH3,13.04,50 (assumed),"I=1(KCl), ""mixed"" constants",O7,Approximate,N2,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7791,,AH -7794,Cc1ncc(CO)c(CN)c1O,pKAH1,3.14,,,,,M21,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7794,,AH -7794,Cc1ncc(CO)c(CN)c1O,pKAH2,8.19,,,,,M21,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7794,,AH -7794,Cc1ncc(CO)c(CN)c1O,pKAH3,10.28,,,,,M21,,,Pyridoxamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7794,,AH -7797,Cc1ncc(COP(=O)(O)O)c(CN)c1O,pKAH1,3.12,,,,,M21,,,Pyridoxamine-5'-phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7797,,AH -7797,Cc1ncc(COP(=O)(O)O)c(CN)c1O,pKAH2,8.33,,,,,M21,,,Pyridoxamine-5'-phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7797,,AH -7797,Cc1ncc(COP(=O)(O)O)c(CN)c1O,pKAH3,10.39,,,,,M21,,,Pyridoxamine-5'-phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7797,,AH -7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.52,20,Extrapolated to I=0,O5,Approximate,C21,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7799,,AH -7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.55,25,I=0.1,,,S60,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7799,,AH -7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH(excited),2.6,25,pK for first excited state,,,S60,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7799,,AH -7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pKAH1,3.66,not_stated,Using integrated spectral method,O5,Uncertain,G36,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7799,,AH -7800,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,pKAH1,3.79,20,I=1,O5,Uncertain,C21,,,"adenosine, 2'-deoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7800,,AH -7800,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,pKAH1,3.47,,I=1,O,,O4,,,"adenosine, 2'-deoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7800,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.08,25,I=o,E3bg,Approximate,C17,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH2,12.24,25,Thermometric titration method,E3bg,Approximate,C17,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.54,20,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.24,20,"I=0.2(NaCl), ""mixed"" constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.44,30,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.16,30,"I=0.2, ""mixed' constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.37,40,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.10,40,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.29,50,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.00,50,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.22,25,I=0.1,O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.24,20,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.16,30,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.10,40,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.00,50,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.54,20,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.44,30,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.37,40,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.29,50,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.29,10,I=0,E3bg,Approximate,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,3.92,40,I=0,E3bg,Approximate,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH2,13.1,10,Calorimetric titration method,E3bg,Uncertain,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH2,12.5,25,Calorimetric titration method,E3bg,Uncertain,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH2,12.0,40,Calorimetric titration method,E3bg,Uncertain,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.22,25,I=0.1,,,S60,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH(excited),6.86,25,pK for first excited state,,,S60,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.40,not_stated,Using integrated spectral method,O5,Uncertain,G36,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,4.17,20,Extrapolated to I=0,O5,Approximate,C21,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7801,,AH -7802,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pKAH1,3.62,,No details,,Uncertain,W12,,,"cytidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7802,,AH -7803,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,pKAH1,2.26,,No details,,Uncertain,W12,,,"cytidine, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7803,,AH -7809,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,pKAH1,2.05,,No details,O,Uncertain,B104,,,Nebularine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7809,,AH -7812,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pKAH1,9.51,25,I=0.1,,,S60,,,Uridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7812,,AH -7812,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pKAH(excited),9.81,25,pK for first excited state,,,S60,,,Uridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7812,,AH -7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,pKAH1,7.68,23+1,"C=0.01M, I=0.01, approximately 55% alpha-anomer, 45% beta-anomer",E3dg,Approximate,I3,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7814,,AH -7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,pKAH1,7.90,15,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7814,,AH -7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,pKAH1,7.80,20,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7814,,AH -7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,pKAH1,7.70,25,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7814,,AH -7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,pKAH1,7.58,30,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7814,,AH -7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,pKAH1,7.49,35,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7814,,AH -7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,pKAH1,7.43,40,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7814,,AH -7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,pKAH1,7.36,45,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7814,,AH -7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,pKAH1,7.32,50,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7814,,AH -7822,N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,pKAH1,5.57,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,β-D-Glucopyranosylamine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7822,,AH -7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,pKAH1,7.50,15,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7826,,AH -7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,pKAH1,7.42,20,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7826,,AH -7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,pKAH1,7.28,25,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7826,,AH -7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,pKAH1,7.21,30,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7826,,AH -7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,pKAH1,7.10,35,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7826,,AH -7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,pKAH1,6.99,40,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7826,,AH -7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,pKAH1,6.89,45,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7826,,AH -7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,pKAH1,6.75,50,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7826,,AH -7827,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](NC(C)=O)[C@H]1O,pKAH1,8.84,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,"Methyl 3-acetamido-6-amino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7827,,AH -7842,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N,pKAH1,7.54,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 2-amino-2-deoxy-α-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7842,,AH -7843,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N,pKAH1,7.23,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 2-amino-2-deoxy-β-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7843,,AH -7843,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N,pKAH1,7.15,30,"C=0.001M, concentration constant",E3bg,Approximate,T7,,,Methyl 2-amino-2-deoxy-β-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7843,,AH -7844,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,pKAH1,7.82,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 3-amino-3-deoxy-α-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7844,,AH -7845,CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]1O,pKAH1,7.58,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 3-amino-3-deoxy-β-L-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7845,,AH -7846,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O,pKAH1,8.86,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 6-amino-6-deoxy-α-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7846,,AH -7847,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]1O,pKAH1,8.06,23+1,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 3-amino-3-deoxy-α-D-mannopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7847,,AH -7852,CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O,pKAH1,8.84,23+1,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-altropyranoside","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7852,,AH -7852,CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O,pKAH2,7.35,23+1,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-altropyranoside","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7852,,AH -7853,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O,pKAH1,8.97,23+1,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7853,,AH -7853,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O,pKAH2,7.28,23+1,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7853,,AH -7855,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O,pKAH1,8.95,23+1,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-mannopyranoside","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7855,,AH -7855,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O,pKAH2,7.42,23+1,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-mannopyranoside","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7855,,AH -7856,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,pKB,4.83,22,,E,Uncertain,B3,,,Methylglucamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7856,,B -7858,OC[C@H]1OC(Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,pKAH1,0.42,25,C=10-4M taking pK of diphenylamine as 0.89; extrapolation to zero time,O2,Uncertain,S40,,,N-Phenyl-D-glucosylamine,"['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp7858,,AH -7863,CC(N)=O,pKAH1,-1.4,~30,"Ho scale, aq. H2SO4 solutions",RAMAN,Uncertain,D9,,,Acetamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7863,,AH -7864,CC(C)=O,pKAH1,-7.2,,,Raman spetra,Uncertain,D9,,"- Other measurements: H10, H11, W10, N1",Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7864,,AH -7864,CC(C)=O,pKAH1,-7.2,,,NMR spectra,Uncertain,D9,,"- Other measurements: H10, H11, W10, N1",Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7864,,AH -7865,CC(=O)c1ccccc1,pKAH1,-7.82,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7865,,AH -7865,CC(=O)c1ccccc1,pKAH1,-7.99,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7865,,AH -7865,CC(=O)c1ccccc1,pKAH1,-4.12,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7865,,AH -7865,CC(=O)c1ccccc1,pKAH1,-6.4,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7865,,AH -7865,CC(=O)c1ccccc1,pKAH1,-6.04,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7865,,AH -7865,CC(=O)c1ccccc1,pKAH1,-6.51,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7865,,AH -7866,CC(=O)c1ccc(F)cc1,pKAH1,-6.20,,"19F probe, aq. H2SO4 solutions, Ho scale",NMR,Uncertain,T2,,,"acetophenone, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7866,,AH -7867,CC(=O)c1ccc(C)cc1,pKAH1,-3.61,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,"acetophenone, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7867,,AH -7868,CC(=O)c1cccc2ccccc12,pKAH1,-5.09,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,1-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7868,,AH -7868,CC(=O)c1cccc2ccccc12,pKAH1,-5.41,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,1-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7868,,AH -7868,CC(=O)c1cccc2ccccc12,pKAH1,-5.65,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,1-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7868,,AH -7869,CC(=O)c1ccc2ccccc2c1,pKAH1,-5.71,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,2-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7869,,AH -7869,CC(=O)c1ccc2ccccc2c1,pKAH1,-6.04,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,2-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7869,,AH -7871,C=CC(=O)O,pKAH1,-4.41,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Acrylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7871,,AH -7871,C=CC(=O)O,pKAH1,-7.55,22+2,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,S44,,,Acrylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7871,,AH -7877,COc1ccc([N+](=O)[O-])cc1,pKAH1,-10.01,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,"anisole, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7877,,AH -7878,O=Cc1cccc2cc3ccccc3cc12,pKAH1,-5.71,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,1-Anthraldehyde,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7878,,AH -7879,O=Cc1c2ccccc2cc2ccccc12,pKAH1,-4.81,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,9-Anthraldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7879,,AH -7880,Nc1ccccc1C(=O)O,pKAH1,-3.92,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Anthranilic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7880,,AH -7886,c1ccc2cccc-2cc1,pKAH1,-0.92,25+2,In aq. HClO4 solutions,O6,Uncertain,L33,,,Azulene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7886,,AH -7886,c1ccc2cccc-2cc1,pKAH1,-1.7,25+2 (assumed),Extrapolated to I=0,O6,Uncertain,L33,,,Azulene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7886,,AH -7886,c1ccc2cccc-2cc1,pKAH1,-1.65,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,Azulene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7886,,AH -7887,O=C(O)c1ccc2cccccc1-2,pKAH1,-3.5,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7887,,AH -7888,Clc1ccc2cccccc1-2,pKAH1,-1.8,25+2,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7888,,AH -7888,Clc1ccc2cccccc1-2,pKAH1,-3.4,25+2 (assumed),Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7888,,AH -7888,Clc1ccc2cccccc1-2,pKAH1,-3.05,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7888,,AH -7889,N#Cc1ccc2cccccc1-2,pKAH1,-4.59,25+2,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7889,,AH -7889,N#Cc1ccc2cccccc1-2,pKAH1,-6.8,25+2 (assumed),Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7889,,AH -7889,N#Cc1ccc2cccccc1-2,pKAH1,-6.35,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7889,,AH -7890,Clc1cc(Cl)c2cccccc1-2,pKAH1,-5.43,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7890,,AH -7891,CN(C)c1ccc(Cc2ccc3cccccc2-3)cc1,pKAH1,-0.86,25+2,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7891,,AH -7891,CN(C)c1ccc(Cc2ccc3cccccc2-3)cc1,pKAH1,-1.7,25+2 (assumed),Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7891,,AH -7892,O=Cc1ccc2cccccc1-2,pKAH1,-1.12,25+2,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7892,,AH -7892,O=Cc1ccc2cccccc1-2,pKAH1,-1.0,,Insufficient details,O,Uncertain,K18a,,,"azulene, 1-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7892,,AH -7893,Cc1ccc2cccccc1-2,pKAH1,-0.36,25+2,"In aq., solutions",O6,Uncertain,L33,,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7893,,AH -7893,Cc1ccc2cccccc1-2,pKAH1,-0.83,25+2 (assumed),Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7893,,AH -7893,Cc1ccc2cccccc1-2,pKAH1,-1.10,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7893,,AH -7894,O=[N+]([O-])c1ccc2cccccc1-2,pKAH1,-4.68,25+2,In aqueous perchloric acid solutions,O6,Uncertain,L33,,,"azulene, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7894,,AH -7895,Cc1cc(C)c2cccc-2c(C)c1,pKAH1,0.63,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 4,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7895,,AH -7896,Cc1cc(C)c2ccc([N+](=O)[O-])c-2c(C)c1,pKAH1,-2.26,25+2,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 4,6,8-trimethyl-1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7896,,AH -7897,O=Cc1ccccc1,pKAH1,-6.87,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7897,,AH -7897,O=Cc1ccccc1,pKAH2(?),-6.63,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7897,,AH -7897,O=Cc1ccccc1,pKAH1,-4.87,,"HA scale, in aq. H2SO4 solutions",O6,Uncertain,Z2,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7897,,AH -7897,O=Cc1ccccc1,pKAH1,-7.43,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7897,,AH -7897,O=Cc1ccccc1,pKAH1,-6.99,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7897,,AH -7898,COc1ccc(C=O)cc1,pKAH1,-4.28,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7898,,AH -7898,COc1ccc(C=O)cc1,pKAH2(?),-4.84,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7898,,AH -7899,Cc1ccc(C=O)cc1,pKAH1,-4.18,,"HA scale, aq. solutions",O6,Uncertain,Z2,,,"benzaldehyde, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7899,,AH -7900,COc1cc(OC)c(C=O)c(OC)c1,pKAH1,-2.1,,"Ho scale, t=0, aq. HClO4 solutions",O6,Uncertain,B114,,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7900,,AH -7900,COc1cc(OC)c(C=O)c(OC)c1,pKAH1,-2.19,,"Ho scale, t=0, aq. HCl solutions",O6,Uncertain,B114,,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7900,,AH -7900,COc1cc(OC)c(C=O)c(OC)c1,pKAH1,-2.06,,"Ho scale, t=0, aq. HBr solutions",O6,Uncertain,B114,,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7900,,AH -7901,NC(=O)c1ccccc1,pKAH1,-2.15,,In aq. HClO4 solutions,O6,Uncertain,M20,,"- For values of N-substituted benzamides in aqueous H2SO4 see ref. F2 - - Other measurements: Y8, K16",Benzamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7901,,AH -7902,NC(=O)c1cccc(Br)c1,pKAH1,-2.55,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7902,,AH -7903,NC(=O)c1ccc(Br)cc1,pKAH1,-2.15,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7903,,AH -7904,NC(=O)c1ccc(Cl)cc1,pKAH1,-2.3,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7904,,AH -7905,NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,pKAH1,-3.73,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 2,4-dichloro-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7905,,AH -7905,NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,pKAH1,-3.12,20,Corrected for effect of medium on spectra,O6,Uncertain,G28,,,"benzamide, 2,4-dichloro-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7905,,AH -7906,Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-],pKAH1,-2.77,25,"In aq. HCl solutions, HA scale",O6,Uncertain,Y6,,,"benzamide, 3,5-dinitro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7906,,AH -7906,Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-],pKAH1,-2.69,25,In aq. H2SO4 solutions,O6,Uncertain,Y6,,,"benzamide, 3,5-dinitro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7906,,AH -7907,NC(=O)c1ccc(F)cc1,pKAH1,-2.24,,"19F probe, aq. H2SO4 solutions, Ho scale",NMR,Uncertain,T2,,,"benzamide, p-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7907,,AH -7908,COc1cccc(C(N)=O)c1,pKAH1,-2.45,20,"In aq. H2SO4 solutions, Ho",O6,Uncertain,K16,,,"benzamide, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7908,,AH -7909,COc1ccc(C(N)=O)cc1,pKAH1,-1.44,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7909,,AH -7909,COc1ccc(C(N)=O)cc1,pKAH1,-1.15,20,"In aq. H2SO4 solutions, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7909,,AH -7909,COc1ccc(C(N)=O)cc1,pKAH1,-1.60,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7909,,AH -7910,CNC(=O)c1ccccc1,pKAH1,-2.0,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7910,,AH -7912,Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-],pKAH1,-2.69,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 4-methyl-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7912,,AH -7913,NC(=O)c1cccc([N+](=O)[O-])c1,pKAH1,-2.42,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7913,,AH -7913,NC(=O)c1cccc([N+](=O)[O-])c1,pKAH1,-1.88,20,Corrected for effect of medium on spectra,O6,Uncertain,G28,,,"benzamide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7913,,AH -7914,NC(=O)c1ccc([N+](=O)[O-])cc1,pKAH1,-3.8,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7914,,AH -7915,NC(=O)c1c(Cl)ccc(Cl)c1Cl,pKAH1,-3.30,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 2,3,6-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7915,,AH -7916,COc1cc(C(N)=O)cc(OC)c1OC,pKAH1,-1.82,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 3,4,5-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7916,,AH -7917,NC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-4.08,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7917,,AH -7921,COc1cccc(OC)c1,pKAH1,-6.4,,No details,O,Uncertain,J9,,,"benzene, 1,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7921,,AH -7922,Cc1c(C)c(C)c(C)c(C)c1C,pKAH1,-8.41,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7922,,AH -7922,Cc1c(C)c(C)c(C)c(C)c1C,pKAH1,-8.15,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7922,,AH -7922,Cc1c(C)c(C)c(C)c(C)c1C,pKAH1,-17.90,15,HR scale,O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7922,,AH -7922,Cc1c(C)c(C)c(C)c(C)c1C,pKAH1,-19.25,45,HR scale,O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7922,,AH -7923,CCOc1ccc(OCC)c(OCC)c1,pKAH1,-6.66,25,"HR scale, aq. HClO4 solutions",O6,Uncertain,K39,,,"benzene, 1,3,4-triethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7923,,AH -7924,COc1cc(OC)cc(OC)c1,pKAH1,-7.27,25,"HR scale, aq. HClO4 solutions",O6,Uncertain,K39,,- Other measurements: S17,"benzene, 1,3,5-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7924,,AH -7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,pKAH1,-5.87,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7926,,AH -7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,pKAH1,-5.69,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7926,,AH -7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,pKAH1,-5.62,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7926,,AH -7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,pKAH1,-5.36,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7926,,AH -7929,O=C(NO)c1ccccc1,pKAH1,-2.45,25,"Ho value for half-protonation, aq. H2SO4 -solutions",O6,Uncertain,B106a,,,Benzohydroxamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7929,,AH -7929,O=C(NO)c1ccccc1,pKAH1,-2.05,25,HA scale,O6,Uncertain,B106a,,,Benzohydroxamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7929,,AH -7930,O=C(NO)c1ccc(Cl)cc1,pKAH1,-2.56,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7930,,AH -7930,O=C(NO)c1ccc(Cl)cc1,pKAH1,-2.05,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7930,,AH -7931,O=C(NO)c1ccc(O)cc1,pKAH1,-1.69,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7931,,AH -7931,O=C(NO)c1ccc(O)cc1,pKAH1,-1.54,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7931,,AH -7932,COc1ccc(C(=O)NO)cc1,pKAH1,-1.79,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7932,,AH -7932,COc1ccc(C(=O)NO)cc1,pKAH1,-1.48,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7932,,AH -7933,Cc1ccc(C(=O)NO)cc1,pKAH1,-2.07,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7933,,AH -7933,Cc1ccc(C(=O)NO)cc1,pKAH1,-1.72,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7933,,AH -7934,O=C(O)c1ccccc1,pKAH1,-4.60,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7934,,AH -7934,O=C(O)c1ccccc1,pKAH1,-7.64,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7934,,AH -7934,O=C(O)c1ccccc1,pKAH(BH+ first excited state),3.2,,"pK[BH+] for first excited state, by Forster cycle",,Uncertain,H44,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7934,,AH -7936,O=C(c1ccccc1)c1ccccc1,pKAH1,-8.42,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,"- For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16",Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7936,,AH -7936,O=C(c1ccccc1)c1ccccc1,pKAH1,-8.0,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,"- For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16",Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7936,,AH -7936,O=C(c1ccccc1)c1ccccc1,pKAH1,-4.01,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,"- For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16",Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7936,,AH -7937,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,pKAH1,-4.37,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7937,,AH -7937,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,pKAH1,-4.34,35,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7937,,AH -7937,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,pKAH1,-4.31,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7937,,AH -7955,O=C(Cc1ccccc1)c1ccccc1,pKAH1,-6.85,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,F6,,"- For pK values of disubstituted benzyl phenol ketones in aqueous H2SO4 solutions see ref F6. -For pK values of diaryl ketones in aqueous H2SO4 see ref S53",Benzyl phenyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7955,,AH -7956,CCCCO,pKAH1,-2.35,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,n-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7956,,AH -7957,CCC(C)O,pKAH1,-2.16,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,sec-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7957,,AH -7958,CC(C)(C)O,pKAH1,-2.56,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,t-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7958,,AH -7960,C=C(C)[C@H]1CC=C(C)C(=O)C1,pKAH1,-2.92,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,d-Carvone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7960,,AH -7961,O=C(/C=C/c1ccccc1)c1ccccc1,pKAH1,-5.00,25+2,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,N24,,"- Other measurements: T29 -For values of substituted chalcones in 5% dioxan-95% aqueous H2SO4 see ref. N24. -For values of para-substituted chalcones in acetic acid-sulphuric acid see ref. T28",Chalcone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7961,,AH -7962,O=c1ccoc2ccccc12,pKAH1,-2.00,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Chromone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7962,,AH -7963,CC(C)c1cc(=O)c2ccccc2o1,pKAH1,-1.17,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7963,,AH -7964,COc1ccc2c(=O)ccoc2c1,pKAH1,-1.38,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7964,,AH -7965,Cc1cc(=O)c2ccccc2o1,pKAH1,-1.16,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7965,,AH -7966,Cc1ccc2c(=O)ccoc2c1,pKAH1,-1.70,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7966,,AH -7967,O=c1ccc2ccccc2o1,pKAH1,-4.97,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,Coumarin,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7967,,AH -7969,C/C=C/C(=O)O,pKAH1,-4.03,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Crotonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7969,,AH -7969,C/C=C/C(=O)O,pKAH1,-6.17,22+2,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,S44,,,Crotonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7969,,AH -7970,OC1CCCCC1,pKAH1,-2.5,25,"Ho scale, aq. H2SO4 solutions",DISTRIB.,Uncertain,V17,,,Cyclohexanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7970,,AH -7971,O=C1C=CCCC1,pKAH1,-3.59,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,2-Cyclohexen-1-one,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7971,,AH -7972,CC1=CC(=O)CC(C)C1,pKAH1,-2.86,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7972,,AH -7973,CCOC1=CC(=O)CCC1,pKAH1,-0.77,,HA aq. H2SO4 solutions,O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7973,,AH -7974,O=C1C=C(O)CCC1,pKAH1,-0.84,,HA aq. H2SO4 solutions,O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7974,,AH -7975,CC1=CC(=O)CCC1,pKAH1,-2.83,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7975,,AH -7977,O=C1C=CCC1,pKAH1,-3.55,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,2-Cyclopenten-1-one,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7977,,AH -7977,O=C1C=CCC1,pKAH1,-5.48,,Ho scale,O6,Uncertain,Z3,,,2-Cyclopenten-1-one,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7977,,AH -7978,CC1=C(C)C(=O)CC1,pKAH1,-2.55,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclopenten-1-one, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7978,,AH -7979,CC1=C(O)C(=O)CC1,pKAH1,-3.27,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclopenten-1-one, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7979,,AH -7980,CC1=CC(=O)CC1,pKAH1,-2.82,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclopenten-1-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7980,,AH -7981,O=c1c(-c2ccccc2)c1-c1ccccc1,pKAH1,-2.5,,Ho value at half-protonation,,,B69,,,"cyclopropenone, diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp7981,,AH -7983,CC(=O)C1CC1,pKAH1,-6.52,not_stated,In aq. H2SO4 solutions,NMR,Uncertain,C30,,- Ref also gives pK(BH+) of cyclobutyl and cyclohexyl methyl ketones,Cyclopropyl methyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7983,,AH -7987,O=S(Cc1ccccc1)Cc1ccccc1,pKAH1,-2.03,25,Ho scale aq. H2SO4 solutions,DISTRIB.,Uncertain,K22,,,Dibenzylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7987,,AH -7988,CCCCS(=O)CCCC,pKAH1,-1.47,25,Ho scale in aq. H2SO4 solutions,DISTRIB.,Uncertain,V18,,,Dibutyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7988,,AH -7989,CCOCC,pKAH1,-6.2,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",NMR,Uncertain,E4,,- Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7989,,AH -7989,CCOCC,pKAH1,-5.7,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",titration,Uncertain,E2,,- Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7989,,AH -7989,CCOCC,pKAH1,-3.53,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",vapour pressure,Uncertain,J5,,- Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7989,,AH -7989,CCOCC,pKAH1,-5.1,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,Uncertain,A52,,- Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7989,,AH -7993,CC(=O)N(C)C,pKAH1,-0.39,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,"N,N-Dimethylacetamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7993,,AH -7994,CP(C)(=S)S,pKAH1,-1.07,,"Ho scale, aq. H2SO4 solutions (pK of -1.07 attributed to (CH3)2PS2H[++] (CH3)2PS[2-] + H[+]",NMR,Uncertain,H3,,,Dimethyldithiophosphinic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7994,,AH -7994,CP(C)(=S)S,pKAH2,-5.72,,"Ho scale, aq. H2SO4 solutions (pK of -1.07 attributed to (CH3)2PS2H[++] (CH3)2PS[2-] + H[+]",NMR,Uncertain,H3,,,Dimethyldithiophosphinic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7994,,AH -7995,CN(C)C=O,pKAH1,-0.3,not_stated,"I=0.5(NaClO4), metanil yellow taken as standard, solution 4% in dimethylformamide",O2,Uncertain,B1,,,"N,N-Dimethylformamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7995,,AH -7996,COP(C)(=O)OC,pKAH1,-5.22,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethyl methylphosphonate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7996,,AH -7997,CP(C)(=O)c1ccccc1,pKAH1,-2.09,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethylphenylphosphine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7997,,AH -7998,CP(C)(=S)c1ccccc1,pKAH1,-4.58,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethylphenylphosphine sulphide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp7998,,AH -7999,CP(C)(=O)O,pKAH1,-4.07,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethylphosphinic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp7999,,AH -8000,CS(C)=O,pKAH1,-2.78,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H2,,- For pK values of substituted methyl and phenyl sulphoxides in aqueous H2SO4 and HClO4 see ref. L4,Dimethyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8000,,AH -8000,CS(C)=O,pKAH1,-2.16,,"HA scale, aq. H2SO4 solutions",NMR,Uncertain,L4,,- For pK values of substituted methyl and phenyl sulphoxides in aqueous H2SO4 and HClO4 see ref. L4,Dimethyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8000,,AH -8001,CC1CCC2=CC(=O)CCC2(C)C1=O,pKAH1,-3.32,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2,8a-Dimethyl-3,4,8,8a-tetrahydro-1,6(2H,7H)-naphthalene-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8001,,AH -8002,CC(=S)N(C)C,pKAH1,-1.53,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthioacetamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8002,,AH -8003,CN(C)C=S,pKAH1,-2.54,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthioformamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8003,,AH -8004,CN(C)C(=S)C(C)(C)C,pKAH1,-1.51,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthiopivalamide","['OPSIN_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp8004,,AH -8005,CCC(=S)N(C)C,pKAH1,-1.5,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthiopropionamide","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8005,,AH -8007,OC(c1ccccc1)c1ccccc1,pKR,-13.1,,"pKR value, using Co acidity function",O6,Uncertain,T30,,,Diphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8007,,B -8008,O=c1c(-c2ccccc2)c1-c1ccccc1,pKAH1,-3.2,,Insufficient details,O,Uncertain,K18a,,,Diphenylcyclopropenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8008,,AH -8011,O=[Se](c1ccccc1)c1ccccc1,pKAH1,0.35,25,"Ho scale, aq. H2SO4 solutions",DISTRIB.,Uncertain,K22,,,Diphenyl selenoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8011,,AH -8012,O=S(c1ccccc1)c1ccccc1,pKAH1,-3.19,25,"Ho scale, aq. H2SO4 solutions",DISTRIB.,Uncertain,K22,,,Diphenylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8012,,AH -8012,O=S(c1ccccc1)c1ccccc1,pKAH1,-3.38,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H2,,,Diphenylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8012,,AH -8012,O=S(c1ccccc1)c1ccccc1,pKAH1,-2.07,,Ho scale,DISTRIB.,Uncertain,V18,,,Diphenylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8012,,AH -8015,OC(c1cccs1)c1cccs1,pKR,-4.1,,pKR value using Co acidity function,O6,Uncertain,T30,,,Di-2-thienylcarbinol,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8015,,B -8016,CCO,pKAH1,-0.33,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",Calorim.,Uncertain,H11,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8016,,AH -8016,CCO,pKAH1,-0.33,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",C,Uncertain,H8,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8016,,AH -8016,CCO,pKAH1,-4.8,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",NMR.,Uncertain,E4,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8016,,AH -8016,CCO,pKAH1,-2.3,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",KIN.,Uncertain,S39,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8016,,AH -8016,CCO,pKAH1,-5.1,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,Uncertain,A52,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8016,,AH -8017,CCOC(C)=O,pKAH1,-6.93,25,Absorbance readings in H2SO4 solutions at t=0,O6,Uncertain,L5,,,Ethyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8017,,AH -8018,CC1=CC=CC(C)(C)CC1=O,pKAH1,-4.9,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H41a,,,Eucarvone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8018,,AH -8019,O=c1cc(-c2ccccc2)oc2ccccc12,pKAH1,-1.33,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Flavone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8019,,AH -8022,O=c1c(-c2ccccc2)coc2ccccc12,pKAH1,-2.52,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Isoflavone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8022,,AH -8023,CC(C)O,pKAH1,-4.7,,,RAMAN,Uncertain,W13,,"- Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8023,,AH -8023,CC(C)O,pKAH1,-5.2,,,RAMAN,Uncertain,W13,,"- Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8023,,AH -8023,CC(C)O,pKAH1,-3.8,,,KIN,Uncertain,R17,,"- Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8023,,AH -8023,CC(C)O,pKAH1,-2.5,,,Solvent extraction,Uncertain,S39,,"- Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8023,,AH -8026,CC(=O)C=C(C)C,pKAH1,-5.36,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Mesityl oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8026,,AH -8027,CO,pKAH1,-0.34,,,C,Uncertain,H8,,"- For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8027,,AH -8027,CO,pKAH1,-1.05,,,O6,Uncertain,W8,,"- For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8027,,AH -8027,CO,pKAH1,-2.2,,,RAMAN,Uncertain,D9,,"- For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8027,,AH -8027,CO,pKAH1,-4.9,,,RAMAN,Uncertain,W13,,"- For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8027,,AH -8028,COC(C)=O,pKAH1,-7.25,25,Absorbance readings in H2SO4 solutions at t=0,O6,Uncertain,Y5,,,Methyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8028,,AH -8029,COC(=O)c1ccccc1,pKAH1,-8.11,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Methyl benzoate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8029,,AH -8029,COC(=O)c1ccccc1,pKAH2(?),-6.51,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Methyl benzoate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8029,,AH -8031,CC(=O)c1cccc2ccccc12,pKAH1,-6.22,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,Methyl 1-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8031,,AH -8031,CC(=O)c1cccc2ccccc12,pKAH1(BH+ excited),5.79,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,Methyl 1-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8031,,AH -8032,CC(=O)c1ccc2ccccc2c1,pKAH1,-6.16,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,Methyl 2-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8032,,AH -8032,CC(=O)c1ccc2ccccc2c1,pKAH1(BH+ excited),5.27,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,Methyl 2-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8032,,AH -8037,O=Cc1cccc2ccccc12,pKAH1,-6.46,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8037,,AH -8037,O=Cc1cccc2ccccc12,pKAH1,-6.63,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8037,,AH -8037,O=Cc1cccc2ccccc12,pKAH1(BH+ excited),3.8,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8037,,AH -8037,O=Cc1cccc2ccccc12,pKAH1,-6.34,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8037,,AH -8038,O=Cc1ccc2ccccc2c1,pKAH1,-7.04,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8038,,AH -8038,O=Cc1ccc2ccccc2c1,pKAH1,-7.08,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8038,,AH -8038,O=Cc1ccc2ccccc2c1,pKAH1(BH+ excited),3.58,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8038,,AH -8038,O=Cc1ccc2ccccc2c1,pKAH1,-6.68,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8038,,AH -8039,NC(=O)c1ccc2ccccc2c1,pKAH1,-2.35,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,"- For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43",2-Naphthamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8039,,AH -8039,NC(=O)c1ccc2ccccc2c1,pKAH1,-1.95,,HA scale,O6,Uncertain,H44,,"- For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43",2-Naphthamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8039,,AH -8039,NC(=O)c1ccc2ccccc2c1,pKAH1(BH+ excited),2.47,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,"- For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43",2-Naphthamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8039,,AH -8040,O=C(O)c1cccc2ccccc12,pKAH1,-7.7,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,1-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8040,,AH -8040,O=C(O)c1cccc2ccccc12,pKAH1(BH+ excited),-0.2,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,1-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8040,,AH -8041,O=C(O)c1ccc2ccccc2c1,pKAH1,-7.68,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,2-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8041,,AH -8041,O=C(O)c1ccc2ccccc2c1,pKAH1(BH+ excited),-0.35,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,2-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8041,,AH -8042,O=c1ccsc2ccc3ccccc3c12,pKAH1,-0.89,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1H-Naphtho[2,1-b]thiopyran-1-one","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8042,,AH -8043,O=c1ccsc2c1ccc1ccccc12,pKAH1,-0.89,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"4H-Naphtho[1,2-b]thiopyran-4-one","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8043,,AH -8044,O=[N+]([O-])c1ccccc1,pKAH1,-12.19,24+2,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8044,,AH -8045,O=[N+]([O-])c1ccc(Cl)cc1,pKAH1,-12.63,24+2,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"Nitrobenzene, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8045,,AH -8046,O=C1C=Cc2cccc3cccc1c23,pKAH1,-1.40,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,Perinaphthenone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8046,,AH -8048,CCOc1cc(O)cc(OCC)c1,pKAH1,-6.64,25,"HR’ scale, aq. HClO4 solutions",O6,Uncertain,K39,,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8048,,AH -8052,OC(c1ccccc1)(c1cccs1)c1cccs1,pKR,-1.2,,"pKR value, using Co acidity function",O6,Uncertain,T30,,,Phenyldi-2-thienylcarbinol,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8052,,B -8053,CS(=O)c1ccccc1,pKAH1,-2.37,,aq. H2SO4 solutions,O,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8053,,AH -8053,CS(=O)c1ccccc1,pKAH1,-2.25,,aq. HClO4 solutions,O,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8053,,AH -8053,CS(=O)c1ccccc1,pKAH1,-2.18,,aq. H2SO4 solutions,NMR,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8053,,AH -8053,CS(=O)c1ccccc1,pKAH1,-2.26,,aq. HClO4 solutions,NMR,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8053,,AH -8054,OC(c1ccccc1)c1cccs1,pKR,-9.9,,"pKR value, using Co acidity function",O6,Uncertain,T30,,,Phenyl-2-thienylcarbinol,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8054,,B -8055,Oc1cc(O)cc(O)c1,pKAH1,-7.74,25,"HR’ value for C(BH+)=C(B), aq. HClO4 solutions",O6,Uncertain,K39,,- For values of phloroglucinol and its methylethers in aqueous HClO4 see ref. S18,Phloroglucinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8055,,AH -8055,Oc1cc(O)cc(O)c1,pKAH(BH+),-3.83,,"pK(BH+) value for C(BH+) = C(B), Ho scale. Does not fit Ho or HR' scale",O6,Uncertain,"S17, S18",,- For values of phloroglucinol and its methylethers in aqueous HClO4 see ref. S18,Phloroglucinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8055,,AH -8065,O=C1OCc2ccccc21,pKAH1,-7.98,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,Phthalide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8065,,AH -8065,O=C1OCc2ccccc21,pKAH(BH+),1.27,,"pK[BH+] for first excited state, by Forster cycle",O6,Uncertain,H44,,,Phthalide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8065,,AH -8066,CCC(N)=O,pKAH1,-0.9,24+3,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E6,,,Propionamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8066,,AH -8066,CCC(N)=O,pKAH1,-1.1,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,E4,,,Propionamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8066,,AH -8067,CCC(=O)O,pKAH1,-6.8,24+3,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E6,,,Propionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8067,,AH -8068,CCCOC(C)=O,pKAH1,-7.18,25,Absorbance readings in H2SO4 solutions at t=0,O6,Uncertain,Y5,,,n-propyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8068,,AH -8069,Cc1cc(C)oc(=O)c1,pKAH1,-3.78,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"2-Pyrone, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8069,,AH -8070,O=c1ccocc1,pKAH1,-1.14,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,4-Pyrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8070,,AH -8071,Cc1cc(=O)cc(C)o1,pKAH1,0.21,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8071,,AH -8072,O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1,pKAH1,-0.21,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8072,,AH -8074,Cc1cc(=O)cc(-c2ccccc2)o1,pKAH1,-0.02,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2-methyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8074,,AH -8075,O=c1ccoc(-c2ccccc2)c1,pKAH1,-0.55,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8075,,AH -8076,NC(=O)c1ccc[nH]1,pKAH1,-1.23,25,"aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,2-Pyrrolecarboxamide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8076,,AH -8080,O=c1ccsc2ccccc12,pKAH1,-1.12,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,1-Thiachromone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8080,,AH -8081,Cc1cc(=O)c2ccccc2s1,pKAH1,-0.69,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1-Thiachromone, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8081,,AH -8082,O=c1cc(-c2ccccc2)sc2ccccc12,pKAH1,-0.93,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1-Thiachromone, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8082,,AH -8083,O=c1c(-c2ccccc2)csc2ccccc12,pKAH1,-2.37,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1-Thiachromone, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8083,,AH -8084,O=c1ccc2ccccc2s1,pKAH1,-4.28,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,Thiacoumarin,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8084,,AH -8091,NC(N)=S,pKAH1,-1.19,20+1,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,"- Other measurements: Z1 -For values of alkyl substituted thioureas see J4",Thiourea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8091,,AH -8093,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],pKAH1,-13.53,24+2,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"toluene, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8093,,AH -8094,Cc1ccc([N+](=O)[O-])cc1,pKAH1,-11.27,24+2,"In aq. H2SO4 solution, Ho scale",O6,Uncertain,V15,,,"toluene, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8094,,AH -8095,O=[As](c1ccccc1)(c1ccccc1)c1ccccc1,pKAH1,0.99,25,"Ho scale, aq. H2SO4, solutions",DISTRIB.,Uncertain,K22,,,Triphenylarsine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8095,,AH -8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,pKAH1,-6.71,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8096,,AH -8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,pKAH1,-6.55,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8096,,AH -8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,pKAH1,-6.39,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8096,,AH -8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,pKAH1,-6.36,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8096,,AH -8106,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,pKAH1,-2.10,25,Ho scale aq. H2SO4 solutions,DISTRIB.,Uncertain,K22,,,Triphenyl phosphine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8106,,AH -8107,O=c1cccccc1O,pKAH1,-0.53,,Ho scale,O6,Uncertain,B39,,,Tropolone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8107,,AH -8108,O=c1cccccc1,pKAH1,-0.6,,Insufficient details,O,Uncertain,K18a,,,Tropone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8108,,AH -8109,c1ccc[cH+]cc1,pKR,4.7,,pKR for pseudo-base formation,E3dg,Uncertain,D14,,,Tropylium cation,"['chemaxon_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp8109,,B -8110,O=c1c2ccccc2oc2ccccc12,pKAH1,-4.85,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8110,,AH -8110,O=c1c2ccccc2oc2ccccc12,pKAH1,-4.81,30,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8110,,AH -8110,O=c1c2ccccc2oc2ccccc12,pKAH1,-4.78,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8110,,AH -8110,O=c1c2ccccc2oc2ccccc12,pKAH1,-4.08,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8110,,AH -8111,OC1c2ccccc2Oc2ccccc21,pKAH1,-0.36,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8111,,AH -8111,OC1c2ccccc2Oc2ccccc21,pKAH1,-0.34,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8111,,AH -8111,OC1c2ccccc2Oc2ccccc21,pKAH1,-0.06,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8111,,AH -8111,OC1c2ccccc2Oc2ccccc21,pKAH1,-0.04,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8111,,AH -8118,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,pKAH1,1.26,25,,O,Uncertain,S40,,,o-Cresol Red,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp8118,,AH -8119,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH1,1.59,25,,O,Uncertain,S40,,,m-Cresol Purple,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp8119,,AH -8119,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH1,1.57,,,,,C24,,,m-Cresol Purple,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp8119,,AH -8120,O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21,pKAH1,0.5,not_stated,In aq. HClO4 solutions,O6,Uncertain,L15a,,,"2',7'-Dichlorofluorescein","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8120,,AH -8120,O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21,pKAH2,3.5,not_stated (assumed),In 0.1M acetate and 0.025M phosphate buffers,O5,Uncertain,L15a,,,"2',7'-Dichlorofluorescein","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8120,,AH -8120,O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21,pKAH3,5.0,not_stated (assumed),In 0.1M acetate and 0.025M phosphate buffers,O5,Uncertain,L15a,,,"2',7'-Dichlorofluorescein","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8120,,AH -8120,O=C1OC2(c3cc(Cl)c(O)cc3Oc3cc(O)c(Cl)cc32)c2ccccc21,pKAH(excited),5.2,not_stated (assumed),pK for first excited state,O,Uncertain,L15a,,,"2',7'-Dichlorofluorescein","['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8120,,AH -8121,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,pKAH1,2.2,,pK for first excited state,,,L23a,,,Fluorescein,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8121,,AH -8121,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,pKAH2,4.4,,pK for first excited state,,,L23a,,,Fluorescein,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8121,,AH -8121,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,pKAH3,6.7,,pK for first excited state,,,L23a,,,Fluorescein,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8121,,AH -8122,O=S(=O)([O-])c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1.[Na+],pKAH1,1.5,not_stated,I=0.5(NaClO4),O,Uncertain,B1,,,Metanil Yellow,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8122,,AH -8125,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],pKAH1,3.47,,I=0,,,P13,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8125,,AH -8126,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],pKAH1,7.8,,,,,A2,,,Methylthymol Blue,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp8126,,AH -8127,CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.[Cl-],pKAH2,0.44,~22,I=0.1 (phosphate buffer),,,S8,,,Nile Blue,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp8127,,AH -8127,CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.[Cl-],pKAH3,-4.96,~22,In aq. H2SO4 solutions. The monocation readily dimerises,,,S8,,,Nile Blue,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp8127,,AH -8128,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],pKAH1,3.45,not_stated,I=0.5(NaClO4),O,Uncertain,B1,,,Orange III,"['cirpy_name1', 'pubchem_name1']",2.0,,perrin_supp,perrin_supp8128,,AH -8129,Cc1ccc(O)c(N=Nc2ccccn2)c1,pKAH1,2.60,,,O,,N7,,,2-(2-Pyridylazo)-4-methylphenol,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8129,,AH -8129,Cc1ccc(O)c(N=Nc2ccccn2)c1,pKAH2,9.15,,,O,,N7,,,2-(2-Pyridylazo)-4-methylphenol,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8129,,AH -8136,CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-],pKAH1,5.58,,C=10-4-10-5M,O,,F11,,,Rhodamine 6G,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp8136,,AH -8136,CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-],pKAH1,5.55,,C=10-4-10-5M,E,,F11,,,Rhodamine 6G,"['chemaxon_name1', 'cirpy_name1']",2.0,,perrin_supp,perrin_supp8136,,AH -8138,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH2,9.186,25,against borax buffer of pK 9.234,O1,Approximate,B53,,- Other measurements: H42,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8138,,AH -8138,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH1,1.52,25,against borax buffer of pK 9.234,O,Uncertain,S40,,- Other measurements: H42,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8138,,AH -8138,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,pKAH1,1.78,,against borax buffer of pK 9.234,,,S1,,- Other measurements: H42,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8138,,AH -8139,C/C=N/NC(N)=O,pKAH1,1.10,25,From variation of hydrolysis constant with pH,Analysis,Uncertain,C25,,,Acetaldehyde semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3.0,,perrin_supp,perrin_supp8139,,AH -8140,CC(C)=NNC(N)=O,pKAH1,1.33,25,From variation of hydrolysis constant with pH,,Uncertain,C25,,,Acetone semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8140,,AH -8142,NC(=O)N/N=C/c1ccccc1,pKAH1,0.96,25,From variation of hydrolysis constant with pH,Analysis,Uncertain,C25,,,Benzaldehyde semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8142,,AH -8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,pKAH1,7.19,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8155,,AH -8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,pKAH2,4.85,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8155,,AH -8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,pKAH3,3.32,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8155,,AH -8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,pKAH4,2.85,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8155,,AH -8156,NC(=O)N/N=C/c1ccco1,pKAH1,1.44,25,"From variation of hydrolysis -constant with pH",Analysis,Uncertain,C25,,,Furfural semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8156,,AH -8158,CN=C(NC)NC(C)=O,pKAH1,7.50,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, N-acetyl-N',N""-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8158,,AH -8159,CN=C(N(C)C)N(C)C(C)=O,pKAH1,9.10,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, N-acetyl-N,N',N',N""-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8159,,AH -8164,CC(=O)NC(=N)NC(C)=O,pKAH1,4.93,23,I=0.01,E3bg,Approximate,T9,,,"guanidine, N,N'-diacetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8164,,AH -8165,CN(C)C(N)=N[N+](=O)[O-],pKAH1,-2.1,not_stated,In aq. HNO3 solutions,NMR,Uncertain,P48,,,"guanidine, 1,1-dimethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8165,,AH -8166,CONC(=N)N,pKAH1,7.46,23+2,C=0.05m,E3bg,Uncertain,B62,,,"guanidine, N-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8166,,AH -8167,CNC(N)=N[N+](=O)[O-],pKAH1,-1.7,not_stated,In aq. HNO3 solutions,NMR,Uncertain,P48,,,"guanidine, 1-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8167,,AH -8169,CN(C)C(=N[N+](=O)[O-])N(C)C,pKAH1,-0.82,not_stated,"In aq. H2SO4 solutions, Ho"" scale",O6,Uncertain,P48,,,"guanidine, 1,1,3,3-tetramethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8169,,AH -8169,CN(C)C(=N[N+](=O)[O-])N(C)C,pKAH1,-0.75,not_stated,In aq. HNO3 solution,NMR,Uncertain,P48,,,"guanidine, 1,1,3,3-tetramethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8169,,AH -8172,CC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1,pKAH1,6.93,25(?),,E3bg,Uncertain,K43,,,"hydrazine, 1-acetyl-2-(L-tyrosyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8172,,AH -8173,NNC(=O)c1ccccc1,pKAH1,2.97,24+1,"C=0.01M, ""mixed"" constant",E3bg,Uncertain,W5,,,"hydrazine, benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8173,,AH -8177,NNCc1ccccc1,pKAH1,6.83,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8177,,AH -8186,CN(N)c1ccccc1Br,pKAH1,4.68,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(o-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8186,,AH -8187,CN(N)c1cccc(Br)c1,pKAH1,4.30,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8187,,AH -8188,CN(N)c1ccc(Br)cc1,pKAH1,4.62,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8188,,AH -8189,NNC(=O)CNC(=O)OCc1ccccc1,pKAH1,2.75,24+1,"C=0.01M, ""mixed"" constant",E3bg,Uncertain,W5,,,"hydrazine, 1-(carbobenzoxyglycyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8189,,AH -8190,NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1,pKAH1,2.70,24+1,"C=0.01M, ""mixed"" constant",E3bg,Uncertain,W5,,,"hydrazine, 1-(carbobenzoxyglycylglycyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8190,,AH -8198,CN(N)c1ccccc1C(=O)O,pKAH1,2.63,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(o-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8198,,AH -8199,CN(N)c1cccc(C(=O)O)c1,pKAH1,2.90,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8199,,AH -8200,CN(N)c1ccc(C(=O)O)cc1,pKAH1,3.41,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8200,,AH -8204,CN(N)c1ccccc1Cl,pKAH1,4.78,25,C=0.001M1,E3dg,Approximate,S56,,,"hydrazine, 1-(o-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8204,,AH -8205,CN(N)c1cccc(Cl)c1,pKAH1,4.43,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8205,,AH -8206,CN(N)c1ccc(Cl)cc1,pKAH1,4.64,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8206,,AH -8207,N#CCCNN,pKAH1,5.91,25,"I=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2-cyano)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8207,,AH -8216,CCOC(=O)CNN,pKAH1,5.97,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, ethoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8216,,AH -8217,CCOC(=O)N(N)c1ccccc1,pKAH1,4.66,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-ethoxycarbonyl)phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8217,,AH -8220,CCOC(=O)c1ccccc1N(C)N,pKAH1,4.91,25,C=0.001M,E3dg,Uncertain,S56,,,"hydrazine, 1-(o-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8220,,AH -8221,CCOC(=O)c1cccc(N(C)N)c1,pKAH1,4.45,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8221,,AH -8222,CCOC(=O)c1ccc(N(C)N)cc1,pKAH1,4.15,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8222,,AH -8223,CCON(N)c1ccccc1,pKAH1,5.36,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-ethoxy)phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8223,,AH -8229,CCN(N)c1ccccc1,pKAH1,5.16,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-ethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8229,,AH -8231,NNc1cccc(I)c1,pKB,9.23,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, 3-iodophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8231,,B -8232,NNc1ccc(I)cc1,pKB,9.10,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, 4-iodophenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8232,,B -8236,COc1ccccc1N(C)N,pKAH1,5.42,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(o-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8236,,AH -8237,COc1cccc(N(C)N)c1,pKAH1,4.90,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8237,,AH -8238,COc1ccc(N(C)N)cc1,pKAH1,5.60,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8238,,AH -8242,CN(N)c1ccccc1,pKAH1,4.98,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8242,,AH -8247,Cc1ccccc1N(C)N,pKAH1,5.29,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8247,,AH -8248,Cc1cccc(N(C)N)c1,pKAH1,5.09,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8248,,AH -8249,Cc1ccc(N(C)N)cc1,pKAH1,5.30,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8249,,AH -8250,NNc1cccc2ccccc12,pKAH1,5.06,25,,O5,Approximate,F7,,,"hydrazine, naphthyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8250,,AH -8255,NNc1ccc(Oc2ccccc2)cc1,pKB,8.64,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, 4-phenoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8255,,B -8256,NNc1ccccc1,pKAH1,5.20,25,In aq. H2SO4 solutions,"O2, O5",Approximate,F7,,"- Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8256,,AH -8256,NNc1ccccc1,pKAH1,5.27,25,C=0.001M,E3dg,Approximate,S55,,"- Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8256,,AH -8256,NNc1ccccc1,pKAH2,-5.2,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,"- Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8256,,AH -8258,C#CCNN,pKAH1,5.46,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, prop-2-ynyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8258,,AH -8265,CC[As](=O)(CC)c1ccccc1,pKAH1,2.95,20,C=0.01M,E3bg,Approximate,C11a,,,Phenyldiethylarsine oxide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8265,,AH -8266,CC[As](=O)(CC)c1ccc(Br)cc1,pKAH1,2.81,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8266,,AH -8267,CC[As](=O)(CC)c1ccc(Cl)cc1,pKAH1,2.79,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8267,,AH -8268,CC[As](=O)(CC)c1ccc(N(C)C)cc1,pKAH1,3.61,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8268,,AH -8269,CC[As](=O)(CC)c1ccccc1OC,pKAH1,3.39,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, o-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8269,,AH -8270,CC[As](=O)(CC)c1ccc(OC)cc1,pKAH1,3.04,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8270,,AH -8271,CC[As](=O)(CC)c1ccc(C)cc1,pKAH1,3.15,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8271,,AH -8272,CC[As](=O)(CC)c1ccccc1[N+](=O)[O-],pKAH1,2.15,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, o-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8272,,AH -8273,CC[As](=O)(CC)c1cccc([N+](=O)[O-])c1,pKAH1,1.91,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, m-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8273,,AH -8274,CC[As](=O)(CC)c1ccc([N+](=O)[O-])cc1,pKAH1,2.32,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8274,,AH -8275,CCC[As](=O)(CCC)c1ccccc1,pKAH1,3.00,20,C=0.01M,E3bg,Approximate,C11a,,,Phenyldi-n-propylarsine oxide,"['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8275,,AH -8276,CCC[As](=O)(CCC)c1ccc(C)cc1,pKAH1,3.06,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldi-n-propylarsine oxide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,perrin_supp,perrin_supp8276,,AH -8279,C/C(=N\NC(N)=O)C(=O)O,pKAH1,0.59,25,From variation of hydrolysis constant with pH,Analysis,Uncertain,C25,,,Pyruvic acid semicarbazone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8279,,AH -8280,NNC(N)=O,pKAH1,3.65,not_stated,"I=0.5, titration of hydrochloride",E3ag,Uncertain,C32,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8280,,AH -8280,NNC(N)=O,pKAH1,4.26,0,"C=0.1M, corrected from I=0.08 pH at half-neutralisation taken",E3bg,Uncertain,B32,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8280,,AH -8280,NNC(N)=O,pKAH1,3.52,24,"C=0.1M, corrected from I=0.08 pH at half-neutralisation taken",E3bg,Uncertain,B32,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8280,,AH -8280,NNC(N)=O,pKAH1,2.90,40.2,Hydrolysis of methyl acetate,CAT.,Uncertain,W22,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8280,,AH -8290,O=[As](c1ccccc1)(c1ccccc1)c1ccccc1,pKAH1,2.10,20,C=0.01M,E3bg,Uncertain,C11a,,,Triphenylarsine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8290,,AH -8294,NC(N)=O,pKAH1,0.18,not_stated,,O2,Uncertain,P8,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4.0,,perrin_supp,perrin_supp8294,,AH -8296,NC(=O)Nc1ccccc1,pKAH1,-1.45,25,"HA scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"urea, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3.0,,perrin_supp,perrin_supp8296,,AH -2001,C=O,pK1,13.27,25,(pK of hydrate),C3,Approximate,B54,,,Methanal,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formaldehyde,serjeant,serjeant2001,,A -2002,O=CO,pK1,3.737,25,m=0.0003-0.05,"C2, R1b",Reliable,B53,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1,3.739,25,m=0.0003-0.05,E1e,Reliable,P87,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1,3.71,25,m=0.0003-0.05,O2,Approximate,B50,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1,3.76,25,m=0.0003-0.05,"C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1,3.56,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1,3.75,25,"I=1.0(KCl), mixed constant",E3bg,Uncertain,G24,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1(D2O),4.20,25,"I=1.0(KCl), mixed constant",E3bg,Uncertain,G24,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1,3.75,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1(D2O),4.21,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1,3.772,25,Methanoic acid-d. m=0.0003-0.05,"C2, R1b",Reliable,B53,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1,3.76,25,Methanoic acid-d,O2,Approximate,B50,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,,A -2002,O=CO,pK1,3.61,25,"m=0.0003-0.05 -P=1000 (atm)","C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,1000 (atm),A -2002,O=CO,pK1,3.49,25,"m=0.0003-0.05 -P=2000 (atm)","C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,2000 (atm),A -2002,O=CO,pK1,3.38,25,"m=0.0003-0.05 -P=3000 (atm)","C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Formic acid,serjeant,serjeant2002,3000 (atm),A -2003,O=COO,pK1,7.1,19.5,C=0.1,E3bg,Uncertain,E27,,,Peroxymethanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",5.0,Performic acid,serjeant,serjeant2003,,A -2004,CO,pK1,15.5,25,,C3,Uncertain,B8,,,Methanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2004,,A -2004,CO,pK1,15.09,25,,KIN,Uncertain,M126,,,Methanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2004,,A -2005,COO,pK1,11.5,20,,O5,Uncertain,E27,,,Methyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2005,,A -2006,CS,pK1,10.33,25,"1% ethanol, gas solubility method",,Uncertain,K57,,,Methanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2006,,A -2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],pK1,0.14,20,"In aqueous HClO4, Ho scale",O6,Uncertain,T58a,,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2007,,A -2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],pK1,0.06,25.5,Mixed constant,O5,Uncertain,H5,,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2007,,A -2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],pK1,0.05,9.6,Mixed constant,O5,Uncertain,H5,,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2007,,A -2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],pK1,0.23,5,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2007,,A -2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],pK1,0.17,20,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2007,,A -2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],pK1,0.11,40,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2007,,A -2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],pK1,0.02,60,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2007,,A -2008,O=[N+]([O-])C[N+](=O)[O-],pK1,3.63,20,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2008,,A -2008,O=[N+]([O-])C[N+](=O)[O-],pK1,3.72,5,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2008,,A -2008,O=[N+]([O-])C[N+](=O)[O-],pK1,3.6,20,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2008,,A -2008,O=[N+]([O-])C[N+](=O)[O-],pK1,3.51,40,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2008,,A -2008,O=[N+]([O-])C[N+](=O)[O-],pK1,3.43,60,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2008,,A -2008,O=[N+]([O-])C[N+](=O)[O-],pK1,3.57,25,I=0.06,O5,Approximate,A7,,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2008,,A -2009,C[N+](=O)[O-],pK1,10.45,10,"C=0.005-0.017, mixed constant",E3bg,Approximate,T67,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2009,,A -2009,C[N+](=O)[O-],pK1,10.33,18,"C=0.005-0.017, mixed constant",E3bg,Approximate,T67,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2009,,A -2009,C[N+](=O)[O-],pK1,10.21,25,"C=0.005-0.017, mixed constant",E3bg,Approximate,T67,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2009,,A -2009,C[N+](=O)[O-],pK1,10.24,25,"C=0.005-0.017, mixed constant",E3bg,Approximate,W22,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2009,,A -2012,O=S(O)CO,pK1,1.65,20,"C=0.1, mixed constant",E3bg,Approximate,R54,,,"methanesulfinic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2012,,A -2013,O=C(O)[GeH3],pK1,3.5,25,Compound decomposes,E3bg,Uncertain,K71,,,"ethanoic acid, 2-germa-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2013,,A -2014,CS(=O)(=O)O,pK1,-1.86,25,,RAM,Uncertain,C64,,,Methanesulfonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2014,,A -2014,CS(=O)(=O)O,pK1,-1.2,25,,NMR,Uncertain,C77,,,Methanesulfonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2014,,A -2015,O=C(P(=O)(O)O)P(=O)(O)O,pK3,5.81,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_nickname1']",3.0,Carbonyldiphosphonic acid,serjeant,serjeant2015,,A -2015,O=C(P(=O)(O)O)P(=O)(O)O,pK4,8.42,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_nickname1']",3.0,Carbonyldiphosphonic acid,serjeant,serjeant2015,,A -2016,CP(=O)(O)O,pK1,1.87,15,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK2,7.19,15,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK1,2.12,25,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK2,7.29,25,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK1,2.29,45,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK2,7.23,45,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK1,2.41,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D68,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK2,7.35,25 (assumed),"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,D68,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK1,2.48,not_stated,C=0.05,E3bg,Uncertain,B61,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK2,7.34,not_stated,C=0.05,E3bg,Uncertain,B61,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK1,2.35,not_stated,C=0.02,E3bg,Uncertain,C38,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2016,CP(=O)(O)O,pK2,7.1,not_stated,C=0.02,E3bg,Uncertain,C38,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2016,,A -2017,C[As](=O)(O)O,pK2,8.53,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,Methylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2017,,A -2017,C[As](=O)(O)O,pK1,4.58,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Methylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2017,,A -2017,C[As](=O)(O)O,pK2,7.82,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Methylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2017,,A -2018,COP(=O)(O)O,pK1,1.54,25,"M=0.04, mixed constants",E3bg,Uncertain,K67,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK2,6.31,25 (assumed),"M=0.04, mixed constants",E3bg,Approximate,K67,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK1,1.52,22,"M=0.04, mixed constants",E3bg,Uncertain,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK2,6.58,22.5,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK1,1.45,35,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK1,1.46,58,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK1,1.43,60,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK1,1.6,72,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK2,6.75,1.1,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK2,6.61,11,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK2,6.59,34.2,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK2,6.7,58,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2018,COP(=O)(O)O,pK2,6.71,74.5,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2018,,A -2019,NNC(N)=S,pK1,1.88,25,"C=0.1, I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,Thiosemicarbazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2019,,A -2019,NNC(N)=S,pK2,12.81,25,"I=1.0(KCl), mixed constants",O5,Uncertain,S18,,,Thiosemicarbazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2019,,A -2019,NNC(N)=S,pK2(D2O),13.42,25,"I=1.0(KCl), mixed constants",O5,Uncertain,S18,,,Thiosemicarbazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2019,,A -2020,O=P(O)(O)CP(=O)(O)O,pK2,2.49,25,"I=0.5[(CH3)4NCl], concentration constants",E3bg,Approximate,C17,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK3,6.87,25,"I=0.5[(CH3)4NCl], concentration constants",E3bg,Approximate,C17,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK4,10.54,25,"I=0.5[(CH3)4NCl], concentration constants",E3bg,Approximate,C17,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK3,6.87,20 (assumed),I=0.1 (KCl),E3bg,Uncertain,S48,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK4,10.33,20 (assumed),I=0.1 (KCl),E3bg,Uncertain,S48,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK2,3.05,25,"C=0.005, I=0.03-0.25",E3bg,Approximate,G36,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK3,7.35,25 (assumed),"C=0.005, I=0.03-0.25",E3bg,Uncertain,G36,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK4,10.96,25 (assumed),"C=0.005, I=0.03-0.25",E3bg,Uncertain,G36,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK1,1.7,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK2,2.75,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK3,7.33,25 (assumed),I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK4,10.42,25 (assumed),I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK2,2.87,25,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK3,7.45,25,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK4,10.69,25,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK2,3.08,50,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK3,7.57,50,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2020,O=P(O)(O)CP(=O)(O)O,pK4,10.47,50,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2020,,A -2022,COP(=O)(O)OP(=O)(O)OP(=O)(O)O,pK1,6.45,20,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,S24,,,Methyl tetrahydrogen triphosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2022,,A -2023,O=[N+]([O-])C(Cl)Cl,pK1,5.99,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, dichloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2023,,A -2023,O=[N+]([O-])C(Cl)Cl,pK1,5.98,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, dichloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2023,,A -2024,O=[N+]([O-])C(F)F,pK1,12.4,not_stated,,,Very uncertain,K39,,,"methane, difluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2024,,A -2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],pK1,3.8,25,I=0.06,O5,Approximate,A7,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2025,,A -2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],pK1,3.67,5,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2025,,A -2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],pK1,3.53,20,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2025,,A -2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],pK1,3.36,40,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2025,,A -2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],pK1,3.28,60,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2025,,A -2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],pK1,3.62,9.3,Mixed constant,O5,Uncertain,H5,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2025,,A -2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],pK1,3.8,25.5,Mixed constant,O5,Uncertain,H5,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2025,,A -2026,O=[N+]([O-])C(Br)[N+](=O)[O-],pK1,3.6,20,Mixed constant,O5,Uncertain,I24,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2026,,A -2026,O=[N+]([O-])C(Br)[N+](=O)[O-],pK1,3.64,10.3,Mixed constant,O5,Uncertain,H5,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2026,,A -2026,O=[N+]([O-])C(Br)[N+](=O)[O-],pK1,3.47,25.3,Mixed constant,O5,Uncertain,H5,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2026,,A -2026,O=[N+]([O-])C(Br)[N+](=O)[O-],pK1,3.58,20,Mixed constant,O5,Uncertain,T58a,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2026,,A -2027,O=[N+]([O-])C(I)[N+](=O)[O-],pK1,3.19,20,,O5,Uncertain,T58a,,,"methane, iododinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2027,,A -2028,O=[N+]([O-])C(F)[N+](=O)[O-],pK1,8.31,5,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2028,,A -2028,O=[N+]([O-])C(F)[N+](=O)[O-],pK1,7.7,20,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2028,,A -2028,O=[N+]([O-])C(F)[N+](=O)[O-],pK1,6.99,40,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2028,,A -2028,O=[N+]([O-])C(F)[N+](=O)[O-],pK1,6.37,60,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2028,,A -2029,O=[N+]([O-])CCl,pK1,7.2,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2029,,A -2029,O=[N+]([O-])CCl,pK1,7.16,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2029,,A -2031,O=P(O)(O)C(Cl)(Cl)Cl,pK2,4.28,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2031,,A -2031,O=P(O)(O)C(Cl)(Cl)Cl,pK1,1.63,not_stated,"C=0.05, I=1.0(KCl), mixed constant",E3,Uncertain,M51,,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2031,,A -2031,O=P(O)(O)C(Cl)(Cl)Cl,pK2,4.71,not_stated,"C=0.05, I=1.0(KCl), mixed constant",E3,Uncertain,M51,,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2031,,A -2032,O=P(O)(O)C(F)(F)F,pK1,1.17,not_stated,C=0.05,E3bg,Uncertain,B61,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2032,,A -2032,O=P(O)(O)C(F)(F)F,pK2,3.93,not_stated,C=0.05,E3bg,Uncertain,B61,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2032,,A -2032,O=P(O)(O)C(F)(F)F,pK1,1.17,25,C=0.0007-0.059,"C2, R1a",Approximate,E16,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2032,,A -2032,O=P(O)(O)C(F)(F)F,pK2,3.92,25,C=0.0007-0.059,"C2, R1a",Approximate,E16,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2032,,A -2033,O=[As](O)(O)C(F)(F)F,pK1,1.12,25,C=0.00025-0.05. Calculated from data in E15,"C2, R1a",Approximate,E16,,,"methylarsonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2033,,A -2033,O=[As](O)(O)C(F)(F)F,pK2,5.5,25 (assumed),C=0.00025-0.05. Calculated from data in E15,"C2, R1a",Uncertain,E16,,,"methylarsonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2033,,A -2034,O=P(O)(O)C(Cl)Cl,pK2,4.97,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2034,,A -2034,O=P(O)(O)C(Cl)Cl,pK1,1.14,not_stated,"C=0.05, I=1.0(KCl), mixed constant",,Uncertain,"E3, M51",,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2034,,A -2034,O=P(O)(O)C(Cl)Cl,pK2,5.58,not_stated,"C=0.05, I=1.0(KCl), mixed constant",,Uncertain,"E3, M51",,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2034,,A -2035,O=P(O)(O)CCl,pK1,1.51,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D68,,,"methylphosphonic acid, chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2035,,A -2035,O=P(O)(O)CCl,pK2,6.17,25 (assumed),"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,D68,,,"methylphosphonic acid, chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2035,,A -2038,NCP(=O)(O)O,pK1,1.85,not_stated,C=0.02,E3bg,Uncertain,C38,,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2038,,A -2038,NCP(=O)(O)O,pK2,5.35,not_stated,C=0.02,E3bg,Uncertain,C38,,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2038,,A -2038,NCP(=O)(O)O,pK3,10.00,not_stated,C=0.02,E3bg,Uncertain,C38,,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2038,,A -2039,O=[N+]([O-])C(F)Cl,pK1,10.14,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chlorofluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2039,,A -2039,O=[N+]([O-])C(F)Cl,pK1,9.92,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chlorofluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2039,,A -2040,O=CC(=O)O,pK1,3.18,20,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,P82,,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Glyoxylic acid,serjeant,serjeant2040,,A -2040,O=CC(=O)O,pK1,3.46,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,O8,Thermodynamic data are also given,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Glyoxylic acid,serjeant,serjeant2040,,A -2040,O=CC(=O)O,pK1,2.98,25,"I=0.5(KCl), mixed constant",E3bg,Approximate,L28,,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Glyoxylic acid,serjeant,serjeant2040,,A -2041,O=C(O)C(=O)O,pK1,1.244,0,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.252,15,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.252,25,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.286,35,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.295,45,"C=0.02, I=0.1(NaClO4) -Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.1,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Uncertain,R5,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK2,3.62,25 (assumed),"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Approximate,R5,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.13,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Approximate,N2,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK2,3.85,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Approximate,N2,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.00,25,"C=0.02, I=0.5(LiClO4), concentration constants",E3bg,Uncertain,D33,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK2,3.50,25 (assumed),"C=0.02, I=0.5(LiClO4), concentration constants",E3bg,Approximate,D33,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.32,5,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK2,3.63,5,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.23,15,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK2,3.65,15,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.20,25,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK2,3.67,25,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.37,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,M2,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK2,3.81,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,M2,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.08,25,"C=0.02, I=1.0(NaClO4)",E3bg,Approximate,M101,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK2,3.55,25,"C=0.02, I=1.0(NaClO4)",E3bg,Approximate,M101,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.26,25 (assumed),"C=0.02, I=3.0 concentration constants",E3bg,Approximate,M101,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK2,3.80,25 (assumed),"C=0.02, I=3.0 concentration constants",E3bg,Approximate,M101,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2041,O=C(O)C(=O)O,pK1,1.32,25 (assumed),"C=0.02, I=0.1(NaClO4)",E3bg,Approximate,M101,,- Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxalic acid,serjeant,serjeant2041,,A -2042,CC=O,pK1,13.57,25,pK of hydrate,C3,Approximate,B54,,,Ethanal,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetaldehyde,serjeant,serjeant2042,,A -2042,CC=O,pK1,13.48,25,Based on=hydrate content of 55%,C3,Uncertain,B52,,,Ethanal,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetaldehyde,serjeant,serjeant2042,,A -2043,CC(=O)O,pK1,4.757,25,"Acetic acid-d3-0d. m=0.005-0.05 - -Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",E3bg,Approximate,W29,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.53,25,"Acetic acid-d3-0d. m=0.005-0.05 - -Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",E3bg,Approximate,Y12,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.48,25,"C=0.02, I=0.5(LiClO4), concentration constant",E3bg,Approximate,D33,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.73,25,"C=0.02, I=0.5(LiClO4), concentration constant",E3bg,Uncertain,G24,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1(D2O),5.25,25,"C=0.02, I=0.5(LiClO4), concentration constant",E3bg,Uncertain,G24,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.76,25,m=0.01,"C2, R1b",Approximate,E13,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.75,25,m=0.01,C1,Approximate,E14,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.76,25,m=0.01,C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.76,25,P=1 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1 (bar),A -2043,CC(=O)O,pK1,4.58,25,P=1000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1000 (bar),A -2043,CC(=O)O,pK1,4.42,25,P=2000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,2000 (bar),A -2043,CC(=O)O,pK1,4.28,25,P=3000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,3000 (bar),A -2043,CC(=O)O,pK1,4.79,50,P=1 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1 (bar),A -2043,CC(=O)O,pK1,4.60,50,P=1000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1000 (bar),A -2043,CC(=O)O,pK1,4.43,50,P=2000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,2000 (bar),A -2043,CC(=O)O,pK1,4.30,50,P=3000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,3000 (bar),A -2043,CC(=O)O,pK1,4.84,75,P=1 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1 (bar),A -2043,CC(=O)O,pK1,4.64,75,P=1000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1000 (bar),A -2043,CC(=O)O,pK1,4.47,75,P=2000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,2000 (bar),A -2043,CC(=O)O,pK1,4.33,75,P=3000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,3000 (bar),A -2043,CC(=O)O,pK1,4.94,100,P=1 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1 (bar),A -2043,CC(=O)O,pK1,4.71,100,P=1000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1000 (bar),A -2043,CC(=O)O,pK1,4.52,100,P=2000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,2000 (bar),A -2043,CC(=O)O,pK1,4.36,100,P=3000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,3000 (bar),A -2043,CC(=O)O,pK1,5.19,150,P=1 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1 (bar),A -2043,CC(=O)O,pK1,4.90,150,P=1000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1000 (bar),A -2043,CC(=O)O,pK1,4.68,150,P=2000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,2000 (bar),A -2043,CC(=O)O,pK1,4.50,150,P=3000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,3000 (bar),A -2043,CC(=O)O,pK1,5.49,200,P=1 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1 (bar),A -2043,CC(=O)O,pK1,5.13,200,P=1000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1000 (bar),A -2043,CC(=O)O,pK1,4.89,200,P=2000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,2000 (bar),A -2043,CC(=O)O,pK1,4.66,200,P=3000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,3000 (bar),A -2043,CC(=O)O,pK1,5.68,225,P=1 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1 (bar),A -2043,CC(=O)O,pK1,5.32,225,P=1000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1000 (bar),A -2043,CC(=O)O,pK1,5.04,225,P=2000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,2000 (bar),A -2043,CC(=O)O,pK1,4.79,225,P=3000 (bar),C,Approximate,L67,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,3000 (bar),A -2043,CC(=O)O,pK(0-d),5.313,25,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.772,25,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.76,~25,Acetic acid-2-d3. C=0.008-0.115,C1,Approximate,S120,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.325,25,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.79,50,m=0.01,"C2, R1b",Approximate,E13,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.95,100,m=0.01,"C2, R1b",Approximate,E13,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,5.21,150,m=0.01,"C2, R1b",Approximate,E13,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,5.51,200,m=0.01,"C2, R1b",Approximate,E13,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,5.74,225,m=0.01,"C2, R1b",Approximate,E13,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK1,4.65,25,"m=0.01 -P=500 (atm)",C1,Approximate,E14,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,500 (atm),A -2043,CC(=O)O,pK1,4.56,25,"m=0.01 -P=1000 (atm)",C1,Approximate,E14,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,1000 (atm),A -2043,CC(=O)O,pK1,4.41,25,"m=0.01 -P=2000 (atm)",C1,Approximate,E14,,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,2000 (atm),A -2043,CC(=O)O,pK(0-d),5.346,5,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(0-d),5.334,10,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(0-d),5.324,15,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(0-d),5.317,20,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(0-d),5.31,30,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(0-d),5.309,35,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(0-d),5.312,40,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(0-d),5.317,45,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(0-d),5.324,50,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.796,0,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.785,5,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.777,10,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.775,15,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.771,20,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.774,30,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.776,35,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.782,40,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.79,45,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(2-d3),4.799,50,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.360,5,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.348,10,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.338,15,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.331,20,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.323,30,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.323,35,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.326,40,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.330,45,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2043,CC(=O)O,pK(d3-0d),5.336,50,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results,"- Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethanoic acid,serjeant,serjeant2043,,A -2044,O=C(O)CO,pK1,3.7,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycolic acid,serjeant,serjeant2044,,A -2044,O=C(O)CO,pK1,3.62,25,I=1.0(NaClO4),E3bg,Approximate,M54,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycolic acid,serjeant,serjeant2044,,A -2044,O=C(O)CO,pK1,3.83,25,"I<0.07, based on pK of 5.28 for acetic acid in D2O",O3,Approximate,B51,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycolic acid,serjeant,serjeant2044,,A -2044,O=C(O)CO,pK1(D2O),4.26,25,"I<0.07, based on pK of 5.28 for acetic acid in D2O",O3,Approximate,B51,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycolic acid,serjeant,serjeant2044,,A -2044,O=C(O)CO,pK1(D2O),4.27,25,"C=0.02 in D2O, I=0.11, pH of 0.01M DCl in 0.1M NaCl taken as 1.70. -Mixed constant",E3bg,Approximate,L38,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycolic acid,serjeant,serjeant2044,,A -2045,CC(=O)OO,pK1,8.2,20,C=0.1,E3bg,Uncertain,E27,,,Peroxyacetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Peracetic acid,serjeant,serjeant2045,,A -2046,CCO,pK1,15.93,25,,KIN,Uncertain,M126,,,Ethanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2046,,A -2046,CCO,pK1,15.9,,Extrapolated value from the experimentally determined values of other primary alcohols. The estimated error is +/- 0.2 pK,,Uncertain,B8,,,Ethanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2046,,A -2046,CCO,pK1,16.0,,Extrapolated value from the experimentally determined values of other primary alcohols. The estimated error is +/- 0.2 pK,C3,Uncertain,L63,,,Ethanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2046,,A -2047,OCCO,pK1,15.4,25,Experimental value,C3,Uncertain,B8,,,"1,2-Ethanediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethylene glycol,serjeant,serjeant2047,,A -2047,OCCO,pK1,15.1,25 (assumed),Corrected for statistical factor,C3,Uncertain,B8,,,"1,2-Ethanediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethylene glycol,serjeant,serjeant2047,,A -2048,CCOO,pK1,11.8,20,,O5,Uncertain,E27,,,Ethyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2048,,A -2049,CCS,pK1,10.61,25,C=1x10-4. Heat of ionization=6.42 kcal/mole,O5,Approximate,I20,,,Ethanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2049,,A -2049,CCS,pK1,10.5,20,C=0.01,E3bg,Uncertain,D8,,,Ethanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2049,,A -2050,SCCS,pK1,8.96,30,I=0.1 (KCl),E3ag,Uncertain,L25,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2050,,A -2050,SCCS,pK2,10.54,30,I=0.1 (KCl),E3ag,Uncertain,L25,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2050,,A -2050,SCCS,pK1,9.05,25,I=0-1(NaCl),E3bg,Uncertain,A71,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2050,,A -2050,SCCS,pK2,10.56,25,I=0-1(NaCl),E3bg,Uncertain,A71,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2050,,A -2052,O=CC(Cl)(Cl)Cl,pK1,9.66,30,"C=0.01, I=0.1(KCl), mixed constant -(pK values of hydrate)",E3bg,Uncertain,G6,,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Chloral,serjeant,serjeant2052,,A -2052,O=CC(Cl)(Cl)Cl,pK1,10.04,25,"C=0.01, I=0.1(KCl), mixed constant -(pK values of hydrate)",E3bg,Approximate,B54,,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Chloral,serjeant,serjeant2052,,A -2052,O=CC(Cl)(Cl)Cl,pK1,9.95,30,"C=0.01, I=0.1(KCl), mixed constant -(pK values of hydrate)",E3bg,Approximate,E18,,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Chloral,serjeant,serjeant2052,,A -2053,O=CC(F)(F)F,pK1,10.21,25,I=0.01,E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2053,,A -2053,O=CC(F)(F)F,pK1,10.19,25 (assumed),I=0.05,E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2053,,A -2053,O=CC(F)(F)F,pK1,10.01,25 (assumed),I=1.00 (pK of hydrate),E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2053,,A -2053,O=CC(F)(F)F,pK1,10.22,25,"Ethanal-1-d, trifluoro-. I=0.01",E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2053,,A -2053,O=CC(F)(F)F,pK1,10.03,25 (assumed),"Ethanal-1-d, trifluoro-. I=1.00",E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2053,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,0.512,25,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,-0.51,25,C=0.3-3.4,RAM,Uncertain,B100,,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,0.532,15,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,0.518,20,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,0.513,30,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,0.513,35,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,0.516,40,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,0.527,45,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,0.528,50,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2054,O=C(O)C(Cl)(Cl)Cl,pK1,0.538,55,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2054,,A -2056,O=C(O)C(F)(F)F,pK1,1.1,22,C=0.1,REF,Uncertain,G50,,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2056,,A -2056,O=C(O)C(F)(F)F,pK1,0.52,25,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2056,,A -2056,O=C(O)C(F)(F)F,pK1,0.50,15,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2056,,A -2056,O=C(O)C(F)(F)F,pK1,0.52,20,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2056,,A -2056,O=C(O)C(F)(F)F,pK1,0.51,30,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2056,,A -2056,O=C(O)C(F)(F)F,pK1,0.48,35,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2056,,A -2056,O=C(O)C(F)(F)F,pK1,0.47,40,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2056,,A -2056,O=C(O)C(F)(F)F,pK1,0.51,45,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2056,,A -2056,O=C(O)C(F)(F)F,pK1,0.52,50,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2056,,A -2057,N#CC([N+](=O)[O-])[N+](=O)[O-],pK1,-6.2,25,"In aq. H2SO4, H_ scale",O6,Uncertain,H5,,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2057,,A -2057,N#CC([N+](=O)[O-])[N+](=O)[O-],pK1,-6.22,20,"In aq. HClO4, H_ scale",O6,Uncertain,T58a,,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2057,,A -2057,N#CC([N+](=O)[O-])[N+](=O)[O-],pK1,-6.4,20,"In aq. H2SO4, H_ scale",O6,Uncertain,I24,,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2057,,A -2058,O=C(O)C(Cl)Cl,pK1,1.35,25,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2058,,A -2058,O=C(O)C(Cl)Cl,pK1,1.3,25,"C=0.16 -Values in mixed solvents also given",E3bg,Uncertain,B113,,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2058,,A -2058,O=C(O)C(Cl)Cl,pK1,1.31,15,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2058,,A -2058,O=C(O)C(Cl)Cl,pK1,1.33,20,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2058,,A -2058,O=C(O)C(Cl)Cl,pK1,1.38,30,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2058,,A -2058,O=C(O)C(Cl)Cl,pK1,1.4,35,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2058,,A -2058,O=C(O)C(Cl)Cl,pK1,1.42,40,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2058,,A -2058,O=C(O)C(Cl)Cl,pK1,1.44,45,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2058,,A -2058,O=C(O)C(Cl)Cl,pK1,1.45,50,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2058,,A -2059,O=C(O)C(Br)Br,pK1,1.48,25,"C=0.08 -Values in mixed solvents also given",E3bg,Uncertain,B113,,,"acetic acid, dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2059,,A -2060,O=C(O)C(F)F,pK1,1.13,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2060,,A -2060,O=C(O)C(F)F,pK1,1.34,25,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2060,,A -2060,O=C(O)C(F)F,pK1,1.29,15,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2060,,A -2060,O=C(O)C(F)F,pK1,1.31,20,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2060,,A -2060,O=C(O)C(F)F,pK1,1.37,30,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2060,,A -2060,O=C(O)C(F)F,pK1,1.39,35,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2060,,A -2060,O=C(O)C(F)F,pK1,1.41,40,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2060,,A -2060,O=C(O)C(F)F,pK1,1.43,45,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2060,,A -2060,O=C(O)C(F)F,pK1,1.46,50,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2060,,A -2062,OCC(Cl)(Cl)Cl,pK1,12.24,25,C=0.01-0.11,C3,Approximate,B8,,,"ethanol, 2,2,2-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2062,,A -2062,OCC(Cl)(Cl)Cl,pK1,12.25,25,C=0.01-0.11,KIN,Uncertain,M126,,,"ethanol, 2,2,2-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2062,,A -2063,OCC(F)(F)F,pK(H2O),12.37,25,"(in H2O), C=0.004-0.2",C3,Approximate,B6,,"- Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2063,,A -2063,OCC(F)(F)F,pK(D2O),13.02,25,"(in 99.5% D20), C=0.009-0.07",C3,Approximate,B6,,"- Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2063,,A -2063,OCC(F)(F)F,pK1,12.8,25,Mixed constant,E3bg,Uncertain,K37,,"- Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2063,,A -2063,OCC(F)(F)F,pK1,12.5,25,Mixed constant,E3c,Uncertain,M107,,"- Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2063,,A -2063,OCC(F)(F)F,pK1,12.39,25,Mixed constant,KIN,Uncertain,M126,,"- Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2063,,A -2064,O=C(O)CCl,pK1,2.866,25,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2064,O=C(O)CCl,pK(H2O),2.84,25,I<0.07,O3,Approximate,B51,,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2064,O=C(O)CCl,pK(D2O),3.33,25 (assumed),"Based on pK=5.28 for acetic acid -in D2O",O3,Approximate,B51,,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2064,O=C(O)CCl,pK1,2.7,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2064,O=C(O)CCl,pK1,2.845,15,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2064,O=C(O)CCl,pK1,2.900,35,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2064,O=C(O)CCl,pK1,2.955,50,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2064,O=C(O)CCl,pK1,3.004,60,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2064,O=C(O)CCl,pK1,3.062,75,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2064,O=C(O)CCl,pK1,3.134,90,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2064,,A -2065,O=C(O)CBr,pK(H2O),2.92,25,I<0.07,O3,Approximate,B51,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2065,,A -2065,O=C(O)CBr,pK(D2O),3.46,25 (assumed),Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2065,,A -2065,O=C(O)CBr,pK1,2.93,40,Based on pK=5.28 for acetic acid in D2O,E3bg,Approximate,C50,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2065,,A -2065,O=C(O)CBr,pK1,2.901,25,Based on pK=5.28 for acetic acid in D2O,,,S88,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2065,,A -2066,O=C(O)CI,pK1,3.124,10,,E3bg,Approximate,C50,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2066,,A -2066,O=C(O)CI,pK1,3.211,40,,E3bg,Approximate,C50,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2066,,A -2066,O=C(O)CI,pK(H2O),3.19,25,I<0.07,O3,Approximate,B51,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2066,,A -2066,O=C(O)CI,pK(D2O),3.61,25 (assumed),Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2066,,A -2066,O=C(O)CI,pK1,3.174,25,Based on pK=5.28 for acetic acid in D2O,,,S88,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2066,,A -2067,O=C(O)CF,pK(H2O),2.72,25,I<0.07,O3,Approximate,B51,,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2067,,A -2067,O=C(O)CF,pK(D2O),3.13,25 (assumed),Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2067,,A -2067,O=C(O)CF,pK1,2.584,25,Based on pK=5.28 for acetic acid in D2O,,,S88,,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2067,,A -2068,O=C(O)C[N+](=O)[O-],pK1,1.48,23.5,"C=0.01, I=0.1, concentration constant -Concentration corrected for decarboxylation",O5,Uncertain,F15,,,"acetic acid, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2068,,A -2068,O=C(O)C[N+](=O)[O-],pK2,8.90,23.5 (assumed),"C=0.0001, I=0.1, concentration constant",O5,Approximate,F15,,,"acetic acid, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2068,,A -2069,O=C(O)CO[N+](=O)[O-],pK1,2.26,not_stated,C=0.025,E3bg,Uncertain,M9,,,"acetic acid, nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2069,,A -2070,NC(=O)C([N+](=O)[O-])[N+](=O)[O-],pK1,1.3,20,"In HClO4 solutions, Ho scale",O6,Uncertain,T58a,,,"acetamide, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2070,,A -2071,OCC(Cl)Cl,pK1,12.89,25,,C3,Approximate,B8,,,"ethanol, 2,2-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2071,,A -2073a,CC(N=O)=NO,pK1,5.8,21,I=0.3,O5,Uncertain,A74,,,"ethanal oxime, 1-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2073a,,A -2075,O=C(O)CS,pK1,3.42,0,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK2,10.48,0,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.55,15,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK2,10.35,15,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.59,35,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK2,10.07,35,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.66,40,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK2,9.95,40,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.581,25,"C=0.001, I=0.1(KNO2), concentration constant",E3bg,Approximate,P40,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.55,30,"I=0.1 (KCl), mixed constant",E3bg,Approximate,C23,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.677,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M127,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK2,10.550,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M127,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.52,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,P32,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK2,10.20,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,P32,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.55,25,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK2,10.22,25,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.60,60,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK2,9.74,60,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK1,3.42,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L24,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2075,O=C(O)CS,pK2,10.20,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L24,,"- Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioglycolic acid,serjeant,serjeant2075,,A -2077,NC(=O)C[N+](=O)[O-],pK1,5.18,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2077,,A -2077,NC(=O)C[N+](=O)[O-],pK1,5.15,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2077,,A -2078,CC(=NO)[N+](=O)[O-],pK1,7.4,21,I=0.3,O5,Uncertain,A74,,,"ethanal oxime, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2078,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.3,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.21,20,,O5,,S83,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.13,25,"I=0.05 (phthalate buffers) -mixed constant",O5,Approximate,S77,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.28,25,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",E3bg,Approximate,B45,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.38,5,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.21,20,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.06,40,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,4.91,50,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 minutes. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.25,9.6,Mixed constant,O5,Uncertain,H5,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2079,CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.13,25.1,Mixed constant,O5,Uncertain,H5,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2079,,A -2082,O=[N+]([O-])C(CO)[N+](=O)[O-],pK1,4.24,20,,O5,Approximate,T58a,,,"ethanol, 2,2-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2082,,A -2083,O=C(O)CS(=O)(=O)O,pK2,4.20,25,"C=0.002, I=0.011, mixed constant",E3bg,Approximate,B58,,,"acetic acid, sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2083,,A -2083,O=C(O)CS(=O)(=O)O,pK2,4.07,not_stated,"C=0.002, I=0.011, mixed constant",E,Uncertain,B21,,,"acetic acid, sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2083,,A -2084,NC(=S)C(N)=S,pK1,10.9,not_stated,,E3bg,Uncertain,Y1,,,Ethanebis(thioamide),"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Rubeanic acid,serjeant,serjeant2084,,A -2085,OCCCl,pK(H2O),14.31,25,(in H2O),C3,Uncertain,B8,,,"ethanol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2085,,A -2085,OCCCl,pK(D2O),14.99,25,(in 99.5% D2O),C3,Uncertain,B8,,,"ethanol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2085,,A -2086,NCC(=O)O,pK1,2.33,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK2,9.60,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK1,2.78,10,I=0.65 mixed constants,E3bg,Approximate,L31,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK2,10.10,10,I=0.65 mixed constants,E3bg,Approximate,L31,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK1,2.46,25,I=0.65 mixed constants,E3bg,Approximate,L31,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK2,9.70,25,I=0.65 mixed constants,E3bg,Approximate,L31,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK1,2.23,40,I=0.65 mixed constants,E3bg,Approximate,L31,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK2,9.28,40,I=0.65 mixed constants,E3bg,Approximate,L31,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK1,2.48,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK2,10.25,0.35,"I=0.09(KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK2,9.44,30,"I=0.09(KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK2,9.00,48.8,"I=0.09(KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2086,NCC(=O)O,pK2,9.53,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,- Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycine,serjeant,serjeant2086,,A -2087,CC(=O)NO,pK1,8.7,25(?),"C=0.02 I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,Acetohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2087,,A -2087,CC(=O)NO,pK1,9.4,20,C=0.01,E3d,Uncertain,W39,,,Acetohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2087,,A -2088,CC[N+](=O)[O-],pK1,8.6,25,,E3bg,Approximate,W22,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2088,,A -2088,CC[N+](=O)[O-],pK1,8.49,18,"C=0.003-0.007, mixed constant",E3bg,Approximate,T67,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2088,,A -2088,CC[N+](=O)[O-],pK1,8.46,25,pH equilibrium requires ca 5 min,E3bg,Approximate,T67,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2088,,A -2088,CC[N+](=O)[O-],pK1,8.44,30,pH equilibrium requires ca 5 min,E3bg,Approximate,T67,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2088,,A -2089,NC(=O)NC(N)=O,pK1,13.2,,,O5,Uncertain,H43,,,Biuret,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2089,,A -2090,CC(=O)OP(=O)(O)O,pK1,1.2,21,,E3bg,Uncertain,L54,,,Acetyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2090,,A -2090,CC(=O)OP(=O)(O)O,pK2,4.9,21,,E3bg,Uncertain,L54,,,Acetyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2090,,A -2091,CC(N)=S,pK1,13.4,25,,O7,Uncertain,E5,,,Ethanethioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thioacetamide,serjeant,serjeant2091,,A -2092,CNC(=S)S,pK1,2.89,25,,KIN,Uncertain,M79,,,"methanedithioic acid, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, methyl",serjeant,serjeant2092,,A -2093,NC(=S)NC(N)=S,pK1,9.09,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Uncertain,U12,,,Dithiobiuret,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2093,,A -2093,NC(=S)NC(N)=S,pK2,10.43,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Uncertain,U12,,,Dithiobiuret,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2093,,A -2094,CC(=O)NN,pK1,3.24,25,mixed constant(?),E3bg,Uncertain,T43,,,Acetohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2094,,A -2094,CC(=O)NN,pK(NH),13.04,25,mixed constant(?),O5,Uncertain,T43,,,Acetohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2094,,A -2096,OCCS,pK1,9.72,25,"C=0.00012 -Heat of ionization=6.21 kcal/mole",O5,Approximate,I20,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2096,,A -2096,OCCS,pK1,9.44,25,I=0-1(NaCl),E3bg,Approximate,A71,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2096,,A -2096,OCCS,pK1,9.48,20,I=0-1(NaCl),O5,Approximate,D8,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2096,,A -2096,OCCS,pK1,9.32,30,I=0-1(NaCl),O5,Approximate,D8,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2096,,A -2096,OCCS,pK1,9.17,40,I=0-1(NaCl),O5,Approximate,D8,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2096,,A -2096,OCCS,pK1,9.43,25,I=0-1(NaCl),E3bg,Approximate,K58,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2096,,A -2099,O=S(=O)(O)CCS,pK2,9.53,20,,E3bg,Uncertain,D8,,,"ethanesulfonic acid, 2-mercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2099,,A -2099,O=S(=O)(O)CCS,pK2,9.08,20,,O5,Uncertain,D8,,,"ethanesulfonic acid, 2-mercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2099,,A -2100,CP(C)(=O)O,pK1,3.13,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,"phosphinic acid, dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2100,,A -2101,C[As](C)(=O)O,pK1,6.15,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,"arsinic acid, dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Cacodylic acid,serjeant,serjeant2101,,A -2102,CCP(=O)(O)O,pK2,7.6,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,Ethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2102,,A -2102,CCP(=O)(O)O,pK1,2.45,not_stated,C=0.02,E3bg,Uncertain,C38,,,Ethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2102,,A -2102,CCP(=O)(O)O,pK2,7.85,not_stated,C=0.02,E3bg,Uncertain,C38,,,Ethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2102,,A -2103,CC[As](=O)(O)O,pK1,4.72,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Ethylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2103,,A -2103,CC[As](=O)(O)O,pK2,8.00,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Ethylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2103,,A -2104,COP(=O)(O)OC,pK1,1.22,20,Concentration constant,E3bg,Uncertain,A15,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2104,,A -2104,COP(=O)(O)OC,pK1,1.25,20,7% ethanol,E,,K3,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2104,,A -2104,COP(=O)(O)OC,pK1,1.29,25,"m=0.04, mixed constant",E3bg,Uncertain,K67,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2104,,A -2104,COP(=O)(O)OC,pK1,1.25,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2104,,A -2105,CCOP(=O)(O)O,pK1,1.60,25,"m=0.035, mixed constants",E3bg,Uncertain,K67,,,Ethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2105,,A -2105,CCOP(=O)(O)O,pK2,6.62,25,"m=0.035, mixed constants",E3bg,Uncertain,K67,,,Ethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2105,,A -2106,NCCS,pK1,8.19,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2106,,A -2106,NCCS,pK2,10.75,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2106,,A -2106,NCCS,pK1,8.19,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,T59,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2106,,A -2106,NCCS,pK2,10.73,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,T59,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2106,,A -2106,NCCS,pK1,8.35,23,C=0.002,O5,Approximate,B59,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2106,,A -2106,NCCS,pK1(-SH),8.23,25,"C=0.00015, heat of ionization=7.43 kcal/mole",O5,Approximate,I20,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2106,,A -2111,ON(C(F)(F)F)C(F)(F)F,pK1,8.82,,No details,E3bg,Uncertain,B187,,,"N,N-Bis(trifluoromethyl)hydroxylamine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2111,,A -2113,O=C(O)C(F)(F)Cl,pK1,0.46,25,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2113,,A -2113,O=C(O)C(F)(F)Cl,pK1,0.42,15,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2113,,A -2113,O=C(O)C(F)(F)Cl,pK1,0.46,20,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2113,,A -2113,O=C(O)C(F)(F)Cl,pK1,0.48,30,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2113,,A -2113,O=C(O)C(F)(F)Cl,pK1,0.49,35,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2113,,A -2113,O=C(O)C(F)(F)Cl,pK1,0.51,40,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2113,,A -2113,O=C(O)C(F)(F)Cl,pK1,0.54,45,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2113,,A -2113,O=C(O)C(F)(F)Cl,pK1,0.56,50,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2113,,A -2114,O=[As](O)(C(F)(F)F)C(F)(F)F,pK1,1.42,25,C=0.025-0.05,"C2, R1a",Approximate,E15,,,"arsinic acid, bis(trifluoromethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2114,,A -2115,ON=CC(F)(F)F,pK1,8.9,25,,E3bg,Uncertain,D65,,,"ethanal oxime, 2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2115,,A -2116,O=[N+]([O-])CC(F)(F)F,pK1,7.40,not_stated,pH corrected graphically to zero time,E3bg,Uncertain,K39,,,"ethane, 1,1,1-trifluoro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2116,,A -2120,NC(=O)C(Cl)[N+](=O)[O-],pK1,3.50,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2120,,A -2120,NC(=O)C(Cl)[N+](=O)[O-],pK1,3.56,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2120,,A -2121,NC(=O)C(F)[N+](=O)[O-],pK1,5.89,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2121,,A -2121,NC(=O)C(F)[N+](=O)[O-],pK1,5.82,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2121,,A -2125,COP(=S)(S)OC,pK1,1.55,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,K5,,,"O,O-Dimethyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2125,,A -2126,NCCS(=O)(=O)O,pK1,9.07,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"ethanesulfonic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Taurine,serjeant,serjeant2126,,A -2128,NCCP(=O)(O)O,pK1,2.45,not_stated,C=0.02,E3bg,Uncertain,C38,,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2128,,A -2128,NCCP(=O)(O)O,pK2,7.00,not_stated,C=0.02,E3bg,Uncertain,C38,,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2128,,A -2128,NCCP(=O)(O)O,pK3,10.8,not_stated,C=0.02,E3bg,Uncertain,C38,,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2128,,A -2129,NCCOP(=O)(O)O,pK2,5.77,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-Phosphonoethanolamine,serjeant,serjeant2129,,A -2129,NCCOP(=O)(O)O,pK3,10.26,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-Phosphonoethanolamine,serjeant,serjeant2129,,A -2129,NCCOP(=O)(O)O,pK2,5.57,25,"I=0.15 (KCl), concentration constants",E3bg,Approximate,O24,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-Phosphonoethanolamine,serjeant,serjeant2129,,A -2129,NCCOP(=O)(O)O,pK3,10.13,25,"I=0.15 (KCl), concentration constants",E3bg,Approximate,O24,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-Phosphonoethanolamine,serjeant,serjeant2129,,A -2130,C#CC(=O)O,pK1,1.84,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propiolic acid,serjeant,serjeant2130,,A -2130,C#CC(=O)O,pK1,1.887,25,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propiolic acid,serjeant,serjeant2130,,A -2130,C#CC(=O)O,pK1,1.791,10,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propiolic acid,serjeant,serjeant2130,,A -2130,C#CC(=O)O,pK1,1.867,15,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propiolic acid,serjeant,serjeant2130,,A -2130,C#CC(=O)O,pK1,1.867,20,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propiolic acid,serjeant,serjeant2130,,A -2130,C#CC(=O)O,pK1,1.936,30,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propiolic acid,serjeant,serjeant2130,,A -2130,C#CC(=O)O,pK1,1.952,35,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propiolic acid,serjeant,serjeant2130,,A -2130,C#CC(=O)O,pK1,1.963,40,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propiolic acid,serjeant,serjeant2130,,A -2130,C#CC(=O)O,pK1,1.978,45,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propiolic acid,serjeant,serjeant2130,,A -2131,N#CCC#N,pK1,11.19,25,,E3bg,Uncertain,P18,,,Propanedinitrile,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malononitrile,serjeant,serjeant2131,,A -2131,N#CCC#N,pK1,11.2,25,,E3bg,Approximate,B118,Thermodynamic quantities are also given,,Propanedinitrile,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malononitrile,serjeant,serjeant2131,,A -2132,N#Cc1[nH]nnc1N,pK1,6.15,20,C=0.00012,O5,Approximate,A41,,,"1,2,3-Triazole-5-carbonitrile, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2132,,A -2133,C#CCO,pK1,13.55,25,,C3,Uncertain,B8,,,Prop-2-yn-1-ol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Propargyl alcohol,serjeant,serjeant2133,,A -2134,CC(=O)C=O,pK1,11.0,30,"C=0.01, I=0.1(KCl), mixed constant (pK of hydrate)",E3bg,Uncertain,E18,,,"propanal, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2134,,A -2135,C=CC(=O)O,pK1,4.25,25,C=0.01,E3bg,Approximate,B112,,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acrylic acid,serjeant,serjeant2135,,A -2135,C=CC(=O)O,pK1,4.247,25,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acrylic acid,serjeant,serjeant2135,,A -2135,C=CC(=O)O,pK1,4.267,15,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acrylic acid,serjeant,serjeant2135,,A -2135,C=CC(=O)O,pK1,4.246,20,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acrylic acid,serjeant,serjeant2135,,A -2135,C=CC(=O)O,pK1,4.250,30,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acrylic acid,serjeant,serjeant2135,,A -2135,C=CC(=O)O,pK1,4.267,35,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acrylic acid,serjeant,serjeant2135,,A -2135,C=CC(=O)O,pK1,4.301,40,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acrylic acid,serjeant,serjeant2135,,A -2135,C=CC(=O)O,pK1,4.311,45,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acrylic acid,serjeant,serjeant2135,,A -2136,CC(=O)C(=O)O,pK1,2.39,10,"I=0.65, mixed constant",E3bg,Approximate,L31,,- Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyruvic acid,serjeant,serjeant2136,,A -2136,CC(=O)C(=O)O,pK1,2.39,25,"I=0.65, mixed constant",E3bg,Approximate,L31,,- Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyruvic acid,serjeant,serjeant2136,,A -2136,CC(=O)C(=O)O,pK1,2.22,40,"I=0.65, mixed constant",E3bg,Approximate,L31,,- Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyruvic acid,serjeant,serjeant2136,,A -2136,CC(=O)C(=O)O,pK1,2.6,25,"I=0.65, mixed constant",E3bg,Uncertain,O8,,- Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyruvic acid,serjeant,serjeant2136,,A -2136,CC(=O)C(=O)O,pK1,2.105,25,I=1.0(NaCl),E3bg,Approximate,T3,,- Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyruvic acid,serjeant,serjeant2136,,A -2137,O=C(O)CC(=O)O,pK1,2.847,25,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.696,25,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.847,25,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.696,25,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.80,35,"C~0.02, mixed constants","E3bg, R3f",Approximate,D60,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.60,35,"C~0.02, mixed constants","E3bg, R3f",Approximate,D60,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.61,25,"I=0.1(KNO3), concentration constants -pK2 is extrapolated value at C=0","E3bg, R3f",Approximate,P78,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.27,25,"I=0.1(KNO3), concentration constants -pK2 is extrapolated value at C=0","E3bg, R3f",Approximate,P78,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.87,25,"C=0.005, I=0.35","O3, R3d",Approximate,J19,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.70,25,"C=0.005, I=0.35","O3, R3d",Approximate,J19,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.30,20,"C=0.005 -Values are also given in mixed solvents","E3bg, R3a",Uncertain,D44,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.7,20,"C=0.005 -Values are also given in mixed solvents","E3bg, R3a",Uncertain,D44,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.87,25,"C=0.005 -Values are also given in mixed solvents",E3bg,Approximate,G23,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2(D2O),5.69,25,"C=0.005 -Values are also given in mixed solvents",E3bg,Approximate,G23,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1(D2O),3.37,25 (assumed),"C=0.005 -Values are also given in mixed solvents",E3bg,Approximate,G23,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2(D2O),6.12,25 (assumed),"C=0.005 -Values are also given in mixed solvents",E3bg,Approximate,G23,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1(D2O),3.30,25,"C=0.02, I=0.11(NaCl) -pH of 0.01M DCl in 0.1 M NaCl taken as 1.70",E3bg,Approximate,L38,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.882,5,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.869,10,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.857,15,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.851,20,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.849,30,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.855,35,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.863,40,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.876,45,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.663,5,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.666,10,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.673,15,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.683,20,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.71,30,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.729,35,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.751,40,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.774,45,I=0.01,E1ch,Reliable,I27,,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.881,5,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.867,10,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.856,15,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.849,20,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.849,30,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.855,35,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.862,40,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK1,2.875,45,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.664,5,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.666,10,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.673,15,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.683,20,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.711,30,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.73,35,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.752,40,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2137,O=C(O)CC(=O)O,pK2,5.775,45,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results,"- Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malonic acid,serjeant,serjeant2137,,A -2138,O=C(O)C(O)C(=O)O,pK1,1.89,20,C=0.025,E3bg,Uncertain,Z17,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tartronic acid,serjeant,serjeant2138,,A -2138,O=C(O)C(O)C(=O)O,pK2,4.28,20,C=0.025,E3bg,Uncertain,Z17,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tartronic acid,serjeant,serjeant2138,,A -2138,O=C(O)C(O)C(=O)O,pK1,2.37,25,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tartronic acid,serjeant,serjeant2138,,A -2138,O=C(O)C(O)C(=O)O,pK2,4.74,25,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tartronic acid,serjeant,serjeant2138,,A -2138,O=C(O)C(O)C(=O)O,pK1,2.38,37,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tartronic acid,serjeant,serjeant2138,,A -2138,O=C(O)C(O)C(=O)O,pK2,4.76,37,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tartronic acid,serjeant,serjeant2138,,A -2139,c1c[nH]cn1,pK1,7.15,25,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2139,c1c[nH]cn1,pK2,14.44,25,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2139,c1c[nH]cn1,pK2,14.17,25,"In aqueous KOH, H_ scale",O7,Uncertain,Y3,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2139,c1c[nH]cn1,pK1,7.27,20,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2139,c1c[nH]cn1,pK1,7.08,30,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2139,c1c[nH]cn1,pK1,7.00,35,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2139,c1c[nH]cn1,pK1,6.90,40,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2139,c1c[nH]cn1,pK2,14.89,15.3,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2139,c1c[nH]cn1,pK2,14.43,25.3,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2139,c1c[nH]cn1,pK2,14.02,35.2,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2139,,A -2140,c1cn[nH]c1,pK1,14.21,25,"In aqueous KOH, H_ scale",O7,Uncertain,Y3,,,Pyrazole,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2140,,A -2141,C=CCO,pK1,15.5,25,,C3,Uncertain,B8,,,2-Propen-1-ol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Allyl alcohol,serjeant,serjeant2141,,A -2142,CC(C)=O,pK1,20.0,,,KIN,Uncertain,B47,,,Propanone,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetone,serjeant,serjeant2142,,A -2143,CCC(=O)O,pK1,4.875,25,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.88,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.9,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.66,20,I=0.1(NaClO4),E3bg,Approximate,P79,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.86,25,"C=0.01, mixed constant. Value in mixed solvent also given",E3bg,Approximate,M82,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.69,25,"I=0.1(KCl), concentration constant",E3bg,Approximate,S1,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.89,25 (assumed),I=0.0025-1.8(KCl),"E3bg, R4",Approximate,S1,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.7,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.873,15,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.87,20,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.88,30,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.891,35,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.901,40,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.912,45,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.9,50,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,5.07,100,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,5.3,150,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,5.64,200,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,5.92,225,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,,A -2143,CCC(=O)O,pK1,4.69,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. -P=1000 (atm.)",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,1000 (atm.),A -2143,CCC(=O)O,pK1,4.5,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. -P=2000 (atm.)",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,2000 (atm.),A -2143,CCC(=O)O,pK1,4.35,25,"Equation derived for variation with temperature. -*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. -P=3000 (atm.)",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2143,3000 (atm.),A -2144,COCC(=O)O,pK1,3.57,25,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.57,25,C=0.01. Values in mixed solvents also given,E3bg,Approximate,B113,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.31,20,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,P79,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.36,20,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S8,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.40,25,"I=1.0(KCl), concentration constant",E3bg,Approximate,S18,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.538,5,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.544,10,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.551,15,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.559,20,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.583,30,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.597,35,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.613,40,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.631,45,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2144,COCC(=O)O,pK1,3.651,50,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2144,,A -2145,CCC(=O)OO,pK1,8.1,23,C=0.1,E3bg,Uncertain,E27,,,Peroxypropanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant2145,,A -2146,CC(O)C(=O)O,pK1,3.83,31,,E3bg,Approximate,C83,,,"propanoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Lactic acid,serjeant,serjeant2146,,A -2146a,O=C(O)CCO,pK1,4.52,31,"I=0.1(KCl), mixed constant",E3bg,Approximate,C83,,,"propanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2146a,,A -2146a,O=C(O)CCO,pK1,4.49,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,,"propanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2146a,,A -2147,C=CCS,pK1,10.0,25,Gas solubility method,,Very uncertain,K58,,,2-Propene-1-thiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2147,,A -2148,CCCO,pK1,16.1,25,,KIN,Uncertain,M126,,,1-Propanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2148,,A -2149,CC(C)O,pK1,17.1,25,,KIN,Uncertain,M126,,,2-Propanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2149,,A -2150,COCCO,pK1,14.8,25,,C3,Uncertain,B8,,,"ethanol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2150,,A -2151,CC(O)CO,pK1,14.9,25,,KIN,Uncertain,M126,,,"1,2-Propanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2151,,A -2152,OCCCO,pK1,15.1,25,,KIN,Uncertain,M126,,,"1,3-Propanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2152,,A -2153,CC(C)OO,pK1,12.1,20,,O5,Uncertain,E27,,,Isopropyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2153,,A -2154,OCC(O)CO,pK1,14.4,,,C3,,L63,,,"1,2,3-Propanetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glycerol,serjeant,serjeant2154,,A -2155,CC(C)S,pK1,10.86,25,"C=0.0001 -Heat of ionization=5.38 kcal/mol",O5,Approximate,I20,,,2-Propanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2155,,A -2156,O=C(C(F)(F)F)C(F)(F)F,pK1,6.58,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2156,,A -2157,O=C(O)C#CCl,pK1,1.845,25,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2157,,A -2157,O=C(O)C#CCl,pK1,1.767,10,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2157,,A -2157,O=C(O)C#CCl,pK1,1.796,15,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2157,,A -2157,O=C(O)C#CCl,pK1,1.82,20,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2157,,A -2157,O=C(O)C#CCl,pK1,1.864,30,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2157,,A -2158,O=C(O)C#CBr,pK1,1.855,25,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2158,,A -2158,O=C(O)C#CBr,pK1,1.786,10,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2158,,A -2158,O=C(O)C#CBr,pK1,1.814,15,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2158,,A -2158,O=C(O)C#CBr,pK1,1.839,20,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2158,,A -2158,O=C(O)C#CBr,pK1,1.875,30,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2158,,A -2158,O=C(O)C#CBr,pK1,1.9,35,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2158,,A -2158,O=C(O)C#CBr,pK1,1.915,40,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2158,,A -2159,O=C(O)C(F)(F)C(F)(F)F,pK1,-0.41,not_stated,C=0.006-1.0,NMR(19F),Uncertain,H35,,,"propanoic acid, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2159,,A -2160,O=C(C(F)F)C(F)F,pK1,8.79,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2160,,A -2161,OC(C(F)(F)F)C(F)(F)F,pK1,9.3,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2161,,A -2161,OC(C(F)(F)F)C(F)(F)F,pK1,9.3,25,Mixed constant,E3bg,Uncertain,K38,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2161,,A -2161,OC(C(F)(F)F)C(F)(F)F,pK1,9.3,25,Mixed constant,E3bg,Uncertain,D65,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2161,,A -2161,OC(C(F)(F)F)C(F)(F)F,pK1,9.3,,Conditions not stated,,Uncertain,M73,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2161,,A -2163,N#CCC(=O)O,pK1,2.471,25,"C=0.00032-0.000477 -lambda_0=393.23","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK1,2.33,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK(H2O),2.50,25,I<0.07,,,B51,,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK(D2O),2.94,25 (assumed),Based on pK=5.28 for acetic acid in D2O,,,B51,,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK1,2.445,5,"C=0.00032-0.000477 -lambda_0=275.89","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK1,2.447,10,"C=0.00032-0.000477 -lambda_0=305.32","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK1,2.452,15,"C=0.00032-0.000477 -lambda_0=334.77","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK1,2.460,20,"C=0.00032-0.000477 -lambda_0=364.06","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK1,2.482,30,"C=0.00032-0.000477 -lambda_0=421.97","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK1,2.496,35,"C=0.00032-0.000477 -lambda_0=450.21","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK1,2.511,40,"C=0.00032-0.000477 -lambda_0=478.10","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2163,N#CCC(=O)O,pK1,2.528,45,"C=0.00032-0.000477 -lambda_0=505.48","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2163,,A -2164,O=c1cn[nH]c(=O)[nH]1,pK1,7.00,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,6-Azauracil,serjeant,serjeant2164,,A -2164,O=c1cn[nH]c(=O)[nH]1,pK2,12.9,25 (assumed),C=0.001,E3bg,Uncertain,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,6-Azauracil,serjeant,serjeant2164,,A -2164,O=c1cn[nH]c(=O)[nH]1,pK1,7.00,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,6-Azauracil,serjeant,serjeant2164,,A -2164,O=c1cn[nH]c(=O)[nH]1,pK2,12.9,25 (assumed),Titrant (CH3)4NOH,O5,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,6-Azauracil,serjeant,serjeant2164,,A -2164,O=c1cn[nH]c(=O)[nH]1,pK1,7.00,25,C=0.01,E3bg,Uncertain,K9,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,6-Azauracil,serjeant,serjeant2164,,A -2164,O=c1cn[nH]c(=O)[nH]1,pK1,6.9,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,6-Azauracil,serjeant,serjeant2164,,A -2165,O=c1nc[nH][nH]c1=O,pK1,7.21,not_stated,"C<0.0001, I=0.01, mixed constants",O5,Uncertain,B137,,,"1,2,4-Triazine-5,6(1H,2H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2165,,A -2165,O=c1nc[nH][nH]c1=O,pK2,12.07,not_stated,"C<0.0001, I=0.01, mixed constants",O5,Uncertain,B137,,,"1,2,4-Triazine-5,6(1H,2H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2165,,A -2166,O=c1nc[nH]c(=O)[nH]1,pK1,6.5,20,C=0.02,E3bg,Uncertain,A36,,,"1,3,5-Triazine-2,4(1H,3H)-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2166,,A -2166,O=c1nc[nH]c(=O)[nH]1,pK1,6.73,25,"Titrant (CH3)NOH, constant corrected for hydrolysis",E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2166,,A -2168,O=C(O)C=CCl,pK(trans),3.79,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2168,,A -2168,O=C(O)C=CCl,pK(cis),3.45,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2168,,A -2169,O=C(O)C=CBr,pK(trans),3.71,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2169,,A -2169,O=C(O)C=CBr,pK(cis),3.32,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2169,,A -2170,O=C(O)C=CI,pK(trans),3.74,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2170,,A -2170,O=C(O)C=CI,pK(cis),3.42,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2170,,A -2173,O=C(O)C=C[N+](=O)[O-],pK(trans),2.58,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2173,,A -2174,N#CCC([N+](=O)[O-])[N+](=O)[O-],pK1,2.27,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"propanenitrile, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2174,,A -2174,N#CCC([N+](=O)[O-])[N+](=O)[O-],pK1,2.34,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"propanenitrile, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2174,,A -2177,S=c1cn[nH]c(=S)[nH]1,pK1,5.66,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazine-3,5(2H,4H)-dithione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,"2,4-Dithio-6-azauracil",serjeant,serjeant2177,,A -2178,Nc1nc(=O)cn[nH]1,pK1,1.55,25,,O5,Approximate,P70,,,"1,2,4-Triazine-5(2H)-one, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2178,,A -2179,CC(=O)C(Cl)Cl,pK1,14.9,,,KIN,Uncertain,B47,,,"propanone, 1,1-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2179,,A -2180,OCC(F)(F)C(F)F,pK1,12.74,25,,C3,Approximate,B8,,,"1-Propanol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2180,,A -2181,O=C1CNC(=O)N1,pK1,8.93,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydantoin,serjeant,serjeant2181,,A -2181,O=C1CNC(=O)N1,pK1,9.15,25,C=0.001,E3bg,Approximate,G62,,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydantoin,serjeant,serjeant2181,,A -2181,O=C1CNC(=O)N1,pK1,9.16,18+3,I=0.01,O5,Uncertain,E4,,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydantoin,serjeant,serjeant2181,,A -2182,Nc1n[nH]c(=O)[nH]c1=O,pK1,7.35,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2182,,A -2183,Nc1nc(=O)[nH]c(=O)[nH]1,pK1,1.8,not_stated,,O5,Uncertain,H43,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Ammelide,serjeant,serjeant2183,,A -2183,Nc1nc(=O)[nH]c(=O)[nH]1,pK2,6.9,not_stated,,O5,Uncertain,H43,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Ammelide,serjeant,serjeant2183,,A -2183,Nc1nc(=O)[nH]c(=O)[nH]1,pK3,13.5,not_stated,,O5,Uncertain,H43,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Ammelide,serjeant,serjeant2183,,A -2184,O=C(C=NO)C=NO,pK1,7.65,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2184,,A -2184,O=C(C=NO)C=NO,pK1,7.58,not_stated,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Very uncertain,M103,,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2184,,A -2184,O=C(C=NO)C=NO,pK2,8.85,not_stated,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Very uncertain,M103,,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2184,,A -2186,COC(=O)C([N+](=O)[O-])[N+](=O)[O-],pK1,0.98,20,In aqueous Ho scale,O6,Uncertain,T58a,,,"Methyl 2,2-dinitroacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2186,,A -2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK1,1.15,5,"In aqueous Hcl solutions, H_ scale",O6,Uncertain,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2187,,A -2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK1,7.11,20,"In aqueous Hcl solutions, H_ scale",O6,Uncertain,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2187,,A -2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK2,5.04,5,"In aqueous Hcl solutions, H_ scale",O5,Approximate,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2187,,A -2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK2,4.96,20,"In aqueous Hcl solutions, H_ scale",O5,Approximate,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2187,,A -2188,Cc1nc(=S)s[nH]1,pK1,5.18,25,"C=0.01, mixed constant",E3bg,Approximate,G30,,,"1,2,4-Thiadiazole-5(2H)-thione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2188,,A -2189,Cc1n[nH]c(=S)s1,pK1,4.90,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Thiadiazole-2(3H)-thione, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2189,,A -2190,N#CCC(=O)NN,pK1,2.47,25,Mixed constant,E3bg,Uncertain,T43,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2190,,A -2190,N#CCC(=O)NN,pK2,11.04,25,Mixed constant,E3bg,Uncertain,T43,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2190,,A -2190,N#CCC(=O)NN,pK1,2.3,,Mixed constant,O,,Z14,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2190,,A -2190,N#CCC(=O)NN,pK2,11.15,,Mixed constant,O,,Z14,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2190,,A -2192,CC(=O)CCl,pK1,16.5,,,KIN,Uncertain,B47,,,"propanone, 1-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2192,,A -2193,CC(=O)CBr,pK1,16.1,,,KIN,Uncertain,B47,,,"propanone, 1-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2193,,A -2194,CC(=O)C=NO,pK1,8.35,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"propanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2194,,A -2194,CC(=O)C=NO,pK1,8.3,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"propanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2194,,A -2195,O=C1CNNC(=O)N1,pK1,10.3,25,C=0.001,E3bg,Uncertain,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 1,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,"6-Azauracil, 6-dihydro",serjeant,serjeant2195,,A -2195,O=C1CNNC(=O)N1,pK1,10.3,25,Titrant (CH3)4NOH,E3bg,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 1,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,"6-Azauracil, 6-dihydro",serjeant,serjeant2195,,A -2196,O=C1NCNC(=O)N1,pK1,10.7,25,Titrant N(Me)4OH,E3bg,Uncertain,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"5-Azauracil, 5,6-dihydro",serjeant,serjeant2196,,A -2197,CC(Cl)C(=O)O,pK1,2.89,25,"C=0.01 -Values in mixed solvents also given",E3bg,Approximate,B113,,,"propanoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2197,,A -2198,O=C(O)CCCl,pK1,4.08,25,"C=0.01 -Values in mixed solvents also given",E3bg,Approximate,B113,,,"propanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2198,,A -2198,O=C(O)CCCl,pK1,3.93,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,"propanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2198,,A -2199,CC(Br)C(=O)O,pK1,3.01,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S1,,,"propanoic acid, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2199,,A -2200,O=C(O)CCBr,pK1,4.01,25,"C=0.01 -Value in mixed solvents also given",E3bg,Approximate,B113,,,"propanoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2200,,A -2200,O=C(O)CCBr,pK1,4.07,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S1,,,"propanoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2200,,A -2201,CC(=O)C[N+](=O)[O-],pK1,5.10,25,,E3bg,Approximate,P18,,,"propanone, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2201,,A -2202,NC(C(=O)O)C(=O)O,pK1,3.32,20,C=0.0027,E3bg,Approximate,S45,,,"propanedioic acid, amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2202,,A -2202,NC(C(=O)O)C(=O)O,pK2,9.83,20,C=0.0027,E3bg,Approximate,S45,,,"propanedioic acid, amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2202,,A -2204,CC(O[N+](=O)[O-])C(=O)O,pK1,2.39,not_stated,C=0.025,E3bg,Uncertain,M9,,,"propanoic acid, 2-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2204,,A -2205,O=C(O)CCO[N+](=O)[O-],pK1,3.97,not_stated,C=0.025,E3bg,Uncertain,M9,,,"propanoic acid, 3-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2205,,A -2206,NC(=O)CC([N+](=O)[O-])[N+](=O)[O-],pK1,3.41,20,,O5,Approximate,T58a,,,"propanamide, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2206,,A -2207,O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-],pK1,3.24,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"propane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2207,,A -2207,O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-],pK1,3.37,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"propane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2207,,A -2208,C=C(OP(=O)(O)O)C(=O)O,pK2,3.4,,I=0.1 [(n-C3H7)NI],E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2208,,A -2208,C=C(OP(=O)(O)O)C(=O)O,pK3,6.35,,I=0.1 [(n-C3H7)NI],E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2208,,A -2208,C=C(OP(=O)(O)O)C(=O)O,pK2,3.5,,I=0.4,E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2208,,A -2208,C=C(OP(=O)(O)O)C(=O)O,pK3,6.4,,I=0.4,E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2208,,A -2209,O=[N+]([O-])OCCC([N+](=O)[O-])[N+](=O)[O-],pK1,3.67,20,,O5,Approximate,T58a,,,"propane, 1,1-dinitro-3-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2209,,A -2210,CC(=O)CS,pK1,7.86,25,,E3bg,Approximate,K58,,,"propanone, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2210,,A -2211,CCOC(=S)S,pK2,7.68,20,C=0.0002,KIN,Very uncertain,I30,,,"methanedithioic acid, ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, ethyl",serjeant,serjeant2211,,A -2211,CCOC(=S)S,pK1,2.74,0,Extrapolated to zero time,E3d,,G5,,,"methanedithioic acid, ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, ethyl",serjeant,serjeant2211,,A -2211,CCOC(=S)S,pK1,2.47,,Extrapolated to zero time,,,H7,,,"methanedithioic acid, ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, ethyl",serjeant,serjeant2211,,A -2211,CCOC(=S)S,pK1,1.41,,Extrapolated to zero time,O5,Uncertain,Z2,,,"methanedithioic acid, ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, ethyl",serjeant,serjeant2211,,A -2212,CC(C=NO)=NO,pK1,9.7,25,,E3bg,Uncertain,U10,,,"propanone oxime, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2212,,A -2216,O=C(O)CCS,pK2,10.84,25,"C=0.00015 -heat of ionization=6.10 kcal/mol",O5,Approximate,I20,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2216,,A -2216,O=C(O)CCS,pK1,4.38,25,"I=0.2, mixed constants",E3bg,Approximate,F9,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2216,,A -2216,O=C(O)CCS,pK2,10.38,25,"I=0.2, mixed constants",E3bg,Approximate,F9,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2216,,A -2216,O=C(O)CCS,pK1,4.27,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2216,,A -2216,O=C(O)CCS,pK2,10.20,20,"I=0.1(KCl), mixed constant",O5,Approximate,D8,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2216,,A -2216,O=C(O)CCS,pK2,10.03,30,"I=0.1(KCl), mixed constant",O5,Approximate,D8,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2216,,A -2216,O=C(O)CCS,pK2,9.85,40,"I=0.1(KCl), mixed constant",O5,Approximate,D8,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2216,,A -2216,O=C(O)CCS,pK2,10.05,30,"C=0.005, I=0.3(KCl)",E3bg,Approximate,F42,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2216,,A -2217,O=C(O)C(S)CS,pK1(COOH),3.45,,Microconstants calculated,E3bg,,T9,,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2217,,A -2217,O=C(O)C(S)CS,pK2,9.54,,Microconstants calculated,E3bg,,T9,,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2217,,A -2217,O=C(O)C(S)CS,pK3,11.55,,Microconstants calculated,E3bg,,T9,,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2217,,A -2218,COC(=O)C[SeH],pK1,4.70,25,,O5,Approximate,K69,,,Methyl 2-hydroselenoacetate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2218,,A -2219,O=[N+]([O-])CCC=NO,pK1,4.5,,,O5,Uncertain,D36,,,"propanal oxime, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2219,,A -2219,O=[N+]([O-])CCC=NO,pK2,10.5,,,O5,Uncertain,D36,,,"propanal oxime, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2219,,A -2220,C=CCS(=O)(=O)O,pK1,-0.89,,I=2.0(HCl-NaCl),O6,Uncertain,M76,,,2-Propene-1-sulfonic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Allylsulfonic acid,serjeant,serjeant2220,,A -2221,CCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.65,25,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",E3ag,Approximate,B45,,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2221,,A -2221,CCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.61,20,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,T58a,,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2221,,A -2221,CCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.70,5,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2221,,A -2221,CCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.53,20,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2221,,A -2221,CCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.36,40,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2221,,A -2221,CCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.22,60,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2221,,A -2221,CCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.52,20,"I=0.002 -Derived from equilibrium values of pH achieved in 10-60 mins. -Microscopic constants are also given",O5,Uncertain,S83,Thermodynamic quantities are also given,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2221,,A -2223,COCC([N+](=O)[O-])[N+](=O)[O-],pK1,3.48,25,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,S77,,,"ethane, 1-methoxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2223,,A -2223,COCC([N+](=O)[O-])[N+](=O)[O-],pK1,3.56,20,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,T58a,,,"ethane, 1-methoxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2223,,A -2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],pK1,4.73,20,,O5,Approximate,T58a,,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2224,,A -2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],pK1,4.68,5,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2224,,A -2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],pK1,4.52,20,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2224,,A -2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],pK1,4.37,40,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2224,,A -2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],pK1,4.24,60,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2224,,A -2225,O=C(O)CCS(=O)(=O)O,pK2(-COOH),4.74,25,"C=0.002, I=0.01, mixed constant",E3bg,Approximate,B58,,,"propanoic acid, 3-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2225,,A -2225,O=C(O)CCS(=O)(=O)O,pK2,4.52,not_stated,"C=0.002, I=0.01, mixed constant",E,Uncertain,B21,,,"propanoic acid, 3-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2225,,A -2226,CN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK1,2.69,20,,O5,Approximate,T58a,,,"ethylamine, N-methyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2226,,A -2227,O=[N+]([O-])NCCC([N+](=O)[O-])[N+](=O)[O-],pK1,3.71,20,,O5,Approximate,T58a,,,"propylamine, N,3,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2227,,A -2228,CC(C)=NO,pK1,12.42,25,,KIN,Uncertain,K28,,,Propanone oxime,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2228,,A -2229,CNCC(=O)O,pK1,2.30,,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Sarcosine,serjeant,serjeant2229,,A -2229,CNCC(=O)O,pK2,10.14,,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Sarcosine,serjeant,serjeant2229,,A -2229,CNCC(=O)O,pK2,9.73,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Sarcosine,serjeant,serjeant2229,,A -2229,CNCC(=O)O,pK2,10.22,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Sarcosine,serjeant,serjeant2229,,A -2229,CNCC(=O)O,pK2,10.45,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Sarcosine,serjeant,serjeant2229,,A -2230,CCC[N+](=O)[O-],pK1,8.98,25,,E3bg,Approximate,W22,,,"propane, 1-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2230,,A -2231,CC(C)[N+](=O)[O-],pK1,7.7-7.8,25,,E3bg,Uncertain,W22,,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2231,,A -2231,CC(C)[N+](=O)[O-],pK1,7.68,25,"C=0.05-0.06, equilibrium requires 12-24 hours",E3bg,Approximate,T67,,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2231,,A -2231,CC(C)[N+](=O)[O-],pK1,7.63,30,"C=0.05-0.06, equilibrium requires 12-24 hours",E3bg,Approximate,T67,,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2231,,A -2233,C[C@H](N)C(=O)O,pK1,2.35,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,M61,, - Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,α-Alanine,serjeant,serjeant2233,,A -2233,C[C@H](N)C(=O)O,pK2,9.59,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,M61,, - Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,α-Alanine,serjeant,serjeant2233,,A -2233,C[C@H](N)C(=O)O,pK1,2.20,20,"C=0.002, I=0.1(KCl)",E3bg,Uncertain,G16,, - Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,α-Alanine,serjeant,serjeant2233,,A -2233,C[C@H](N)C(=O)O,pK2,9.84,20 (assumed),"C=0.002, I=0.1(KCl)",E3bg,Approximate,G16,, - Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,α-Alanine,serjeant,serjeant2233,,A -2233,C[C@H](N)C(=O)O,pK1,2.31,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, - Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,α-Alanine,serjeant,serjeant2233,,A -2233,C[C@H](N)C(=O)O,pK2,9.73,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, - Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,α-Alanine,serjeant,serjeant2233,,A -2233,C[C@H](N)C(=O)O,pK1,2.39,25,"Change of optical rotation with pH, mixed constant",,Approximate,R12,, - Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,α-Alanine,serjeant,serjeant2233,,A -2233,C[C@H](N)C(=O)O,pK2,9.84,25 (assumed),"Change of optical rotation with pH, mixed constant",,Uncertain,R12,, - Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,α-Alanine,serjeant,serjeant2233,,A -2236,CC(O)C(=O)NO,pK(L-isomer),9.35,,I=0.2(NaCl),E3bg,Uncertain,C72,,,"propanohydroxamic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1']",2.0,Lactohydroxamic acid,serjeant,serjeant2236,,A -2237,N[C@@H](CO)C(=O)O,pK1,2.18,37,"I=0.15(KNO3), mixed constants",E3bg,Approximate,P34,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Serine,serjeant,serjeant2237,,A -2237,N[C@@H](CO)C(=O)O,pK2,8.84,37,"I=0.15(KNO3), mixed constants",E3bg,Approximate,P34,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Serine,serjeant,serjeant2237,,A -2237,N[C@@H](CO)C(=O)O,pK1,2.30,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Serine,serjeant,serjeant2237,,A -2237,N[C@@H](CO)C(=O)O,pK2,9.34,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Serine,serjeant,serjeant2237,,A -2237,N[C@@H](CO)C(=O)O,pK1,2.29,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Serine,serjeant,serjeant2237,,A -2237,N[C@@H](CO)C(=O)O,pK2,9.12,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Serine,serjeant,serjeant2237,,A -2237,N[C@@H](CO)C(=O)O,pK1,2.27,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Serine,serjeant,serjeant2237,,A -2237,N[C@@H](CO)C(=O)O,pK2,8.78,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Serine,serjeant,serjeant2237,,A -2238,C=CC[As](=O)(O)O,pK1,4.48,not_stated,Mixed constants,E3bg,Uncertain,C42,,,2-Propene-1-arsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2238,,A -2238,C=CC[As](=O)(O)O,pK2,7.51,not_stated,Mixed constants,E3bg,Uncertain,C42,,,2-Propene-1-arsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2238,,A -2239,NCCC([N+](=O)[O-])[N+](=O)[O-],pK1,2.71,20,,O5,Approximate,T58a,,,"propylamine, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2239,,A -2240,O=C(O)C(CO)OP(=O)(O)O,pK2,3.55,,I=0.1[(n-C3H7)4NI],E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Glyceric acid-2-phosphate,serjeant,serjeant2240,,A -2240,O=C(O)C(CO)OP(=O)(O)O,pK3,7.0,,I=0.1[(n-C3H7)4NI],E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Glyceric acid-2-phosphate,serjeant,serjeant2240,,A -2240,O=C(O)C(CO)OP(=O)(O)O,pK2,3.6,,I=0.4,E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Glyceric acid-2-phosphate,serjeant,serjeant2240,,A -2240,O=C(O)C(CO)OP(=O)(O)O,pK3,7.1,,I=0.4,E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Glyceric acid-2-phosphate,serjeant,serjeant2240,,A -2241,CN(C)C(=S)S,pK1,3.36,25,,KIN,Uncertain,M79,,,"methanedithioic acid, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N,N-dimethyl",serjeant,serjeant2241,,A -2242,CCNC(=S)S,pK1,3.04,25,,KIN,Uncertain,M79,,,"methanedithioic acid, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N-ethyl,serjeant,serjeant2242,,A -2243,OCC(S)CS,pK1,8.62,25,I=0.1(NaCl),"E3bg, R4",Approximate,A71,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,BAL,serjeant,serjeant2243,,A -2243,OCC(S)CS,pK2,10.57,25,I=0.1(NaCl),"E3bg, R4",Approximate,A71,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,BAL,serjeant,serjeant2243,,A -2243,OCC(S)CS,pK1,8.69,30,I=0.1 (KCl),E3bg,Approximate,L29,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,BAL,serjeant,serjeant2243,,A -2243,OCC(S)CS,pK2,10.72,30,I=0.1 (KCl),E3bg,Approximate,L29,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,BAL,serjeant,serjeant2243,,A -2244,COCC(=O)NN,pK1,2.76,25,mixed constant (?),E3bg,Uncertain,T43,,,"acetohydrazide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2244,,A -2244,COCC(=O)NN,pK2(NH),12.14,25,mixed constant (?),O5,Uncertain,T43,,,"acetohydrazide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2244,,A -2247,NCC(N)C(=O)O,pK1,1.30,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,H25,,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2247,,A -2247,NCC(N)C(=O)O,pK2,6.79,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,H25,,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2247,,A -2247,NCC(N)C(=O)O,pK3,9.51,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,H25,,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2247,,A -2248,OCC(O)CS,pK1,9.46,25,I=0.1(NaCl),"E3bg, R4",Approximate,A71,,,"1,2-Propanediol, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2248,,A -2248,OCC(O)CS,pK1,9.51,25,I=0.1(NaCl),E3bg,Approximate,K58,,,"1,2-Propanediol, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2248,,A -2250,O=S(=O)(O)C(CS)CS,pK2,8.74,,,E3b,,P67,,,"2-Propanesulfonic acid, 1,3-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2250,,A -2250,O=S(=O)(O)C(CS)CS,pK3,11.67,,,E3b,,P67,,,"2-Propanesulfonic acid, 1,3-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2250,,A -2251,CS(=O)(=O)CS(C)(=O)=O,pK1,12.54,25,C=0.006-0.023,E3bg,Approximate,H42,,,"2,4-Dithiapentane-2,2,4,4-tetraoxide","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Methane, bis(methylsulfonyl)",serjeant,serjeant2251,,A -2252,CCOP(C)(=O)O,pK1,2.25,20,C=0.005,E3bg,Uncertain,N28,,,Ethyl hydrogen methylphosphonate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2252,,A -2253,CC(C)P(=O)(O)O,pK1,2.55,not_stated,C=0.02,E3bg,Uncertain,C38,,,Isopropylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2253,,A -2253,CC(C)P(=O)(O)O,pK2,7.75,not_stated,C=0.02,E3bg,Uncertain,C38,,,Isopropylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2253,,A -2254,CCP(=O)(O)OC,pK1,1.88,20,Concentration constant,E3bg,Uncertain,A15,,,Methyl hydrogen ethylphosphonate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2254,,A -2255,CC(C)[As](=O)(O)O,pK1,4.86,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isopropylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2255,,A -2255,CC(C)[As](=O)(O)O,pK2,8.36,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isopropylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2255,,A -2256,CC(C)OP(=O)(O)O,pK1,1.72,14.3,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2256,CC(C)OP(=O)(O)O,pK1,1.75,22.2,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2256,CC(C)OP(=O)(O)O,pK1,1.79,31.2,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2256,CC(C)OP(=O)(O)O,pK1,1.86,41.4,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2256,CC(C)OP(=O)(O)O,pK1,1.93,50.3,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2256,CC(C)OP(=O)(O)O,pK2,7.03,14.3,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2256,CC(C)OP(=O)(O)O,pK2,7.02,22.2,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2256,CC(C)OP(=O)(O)O,pK2,7.03,31.2,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2256,CC(C)OP(=O)(O)O,pK2,7.07,41.4,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2256,CC(C)OP(=O)(O)O,pK2,7.07,50.3,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2256,,A -2257,CCCOP(=O)(O)O,pK1,1.88,25,"m=0.04, mixed constants",E3bg,Uncertain,K67,,,Propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2257,,A -2257,CCCOP(=O)(O)O,pK2,6.67,25 (assumed),"m=0.04, mixed constants",E3bg,Approximate,K67,,,Propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2257,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.656,25,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.07,20,I=0.1 (KCl),E3bg,Approximate,S37,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.642,5,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.641,10,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.643,15,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.648,20,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.667,30,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.679,35,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.685,37,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.694,40,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.713,45,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2258,O=P(O)(O)OCC(O)CO,pK2,6.733,60,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Glycerol-1-phosphoric acid,serjeant,serjeant2258,,A -2260,CC(N)CS,pK1,8.14,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2260,,A -2260,CC(N)CS,pK2,10.81,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2260,,A -2261,CC(S)CN,pK1,8.10,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2261,,A -2261,CC(S)CN,pK2,10.12,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2261,,A -2263,CC(CP(=O)(O)O)P(=O)(O)O,pK1,<2,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2263,,A -2263,CC(CP(=O)(O)O)P(=O)(O)O,pK2,2.6,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2263,,A -2263,CC(CP(=O)(O)O)P(=O)(O)O,pK3,7.00,20 (assumed),I=0.1 (KCl),E3bg,Approximate,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2263,,A -2263,CC(CP(=O)(O)O)P(=O)(O)O,pK4,9.27,20 (assumed),I=0.1 (KCl),E3bg,Approximate,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2263,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK1,<2,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK2,2.6,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK3,7.34,20 (assumed),I=0.1 (KCl),E3bg,Approximate,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK4,8.35,20 (assumed),I=0.1 (KCl),E3bg,Approximate,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK2,2.6,20,"I=0.1(KCl), mixed constant",E3bg,Uncertain,S53,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK3,7.34,20 (assumed),"I=0.1(KCl), mixed constant",E3bg,Approximate,S53,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK4,8.35,20 (assumed),"I=0.1(KCl), mixed constant",E3bg,Approximate,S53,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK1,1.6,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK2,3.06,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK3,7.65,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2264,O=P(O)(O)CCCP(=O)(O)O,pK4,8.63,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Trimethylenediphosphonic acid,serjeant,serjeant2264,,A -2267,O=C(C(F)(F)Cl)C(F)(F)Cl,pK1,6.67,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,3-dichloro-1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2267,,A -2268,O=C(C(F)(F)Cl)C(F)(Cl)Cl,pK1,6.48,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,3-trichloro-1,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2268,,A -2269,O=C(C(F)(Cl)Cl)C(F)(Cl)Cl,pK1,6.42,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,3,3-tetrachloro-1,3-difluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2269,,A -2270,ON=C(C(F)(F)F)C(F)(F)F,pK1,6.0,25,Mixed constant,E3bg,Uncertain,K38,,,"propanone oxime, hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2270,,A -2270,ON=C(C(F)(F)F)C(F)(F)F,pK1,6.0,25,Mixed constant,E3bg,Uncertain,D65,,,"propanone oxime, hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2270,,A -2271,O=C(C(F)F)C(F)(F)Cl,pK1,7.90,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1-chloro-1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2271,,A -2272,O=C(C(Br)Br)C(F)(F)F,pK1,7.69,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1-dibromo-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2272,,A -2273,O=c1[nH]nc(Cl)c(=O)[nH]1,pK1,5.8,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"6-Azauracil, 5-chloro",serjeant,serjeant2273,,A -2274,O=c1[nH]nc(Br)c(=O)[nH]1,pK1,6.05,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"6-Azauracil, 5-bromo",serjeant,serjeant2274,,A -2274,O=c1[nH]nc(Br)c(=O)[nH]1,pK1,6.00,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"6-Azauracil, 5-bromo",serjeant,serjeant2274,,A -2275,O=c1[nH]nc(I)c(=O)[nH]1,pK1,6.27,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-iodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"6-Azauracil, 5-iodo",serjeant,serjeant2275,,A -2276,ONC(C(F)(F)F)C(F)(F)F,pK1,8.5,25,,E3bg,Uncertain,D65,,,"ethylhydroxylamine, 2,2,2-trifluoro-1-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2276,,A -2277,O=c1ccs[nH]1,pK1,-0.33,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,C82,,,Isothiazol-3(2H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2277,,A -2278,O=C1CSC(=S)N1,pK1,5.18,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Rhodanine,serjeant,serjeant2278,,A -2279,O=c1[nH]ncc(=S)[nH]1,pK1,6.33,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-5-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,"6-Azauracil, 5-mercapto",serjeant,serjeant2279,,A -2280,O=c1cn[nH]c(=S)[nH]1,pK1,5.98,25,C=0.001-0.005,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-3-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,"6-Azauracil, 2-mercapto",serjeant,serjeant2280,,A -2280,O=c1cn[nH]c(=S)[nH]1,pK1,5.98,25,C=0.004,E3bg,Approximate,K9,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-3-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,"6-Azauracil, 2-mercapto",serjeant,serjeant2280,,A -2281,O=C1CSC(=O)N1,pK1,6.44,not_stated,"I=0.01 -Value in mixed solvent also given",O5,Uncertain,T14,,,"Thiazolidine-2,4-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2281,,A -2283,O=C(O)CS(=O)C(F)(F)F,pK1,2.06,25,,C2,Approximate,O20,,,"acetic acid, trifluoromethylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2283,,A -2284,O=C(O)CS(=O)(=O)C(F)(F)F,pK1,1.88,25,Compound unstable in aq. solution,C2,Uncertain,O20,,,"acetic acid, trifluoromethylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2284,,A -2285,Cc1n[nH]c(=S)o1,pK1,5.01,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Oxadiazole-2(3H)-thione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2285,,A -2286,O=C(O)CCN(F)F,pK1,3.74,25,Mixed constant,E3bg,Approximate,B37,,,"propanoic acid, 3-difluoroamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2286,,A -2287,O=C(O)CNC(=S)S,pK1,3.12,30,"I=0.1, mixed constants",E3b,Very uncertain,B169,,,"acetic acid, (dithiocarboxy)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2287,,A -2287,O=C(O)CNC(=S)S,pK2,3.84,30,"I=0.1, mixed constants",E3b,Very uncertain,B169,,,"acetic acid, (dithiocarboxy)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2287,,A -2288,NCC(O)C(F)(F)F,pK2,12.29,,,E3bg,Uncertain,R26,,,"2-Propanol, 1-amino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2288,,A -2289,N[C@@H](CS)C(=O)O,pK2,8.33,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Cysteine,serjeant,serjeant2289,,A -2289,N[C@@H](CS)C(=O)O,pK3,10.50,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Cysteine,serjeant,serjeant2289,,A -2289,N[C@@H](CS)C(=O)O,pK1,~2.00,20 (assumed),"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Cysteine,serjeant,serjeant2289,,A -2290,O=P(O)(O)CCCBr,pK1,2.25,not_stated,C=0.02,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2290,,A -2290,O=P(O)(O)CCCBr,pK2,7.3,not_stated,C=0.02,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2290,,A -2291,N[C@@H](COP(=O)(O)O)C(=O)O,pK3,5.80,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"propanoic acid, 2-amino-3-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,O-Phosphonoserine,serjeant,serjeant2291,,A -2291,N[C@@H](COP(=O)(O)O)C(=O)O,pK4,9.90,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"propanoic acid, 2-amino-3-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,O-Phosphonoserine,serjeant,serjeant2291,,A -2294,CC(C)(N)P(=O)(O)O,pK1(POH),1.65,25,"C=0.001, I=0.1(KCl), concentration constant",E3bg,Uncertain,D68,,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2294,,A -2294,CC(C)(N)P(=O)(O)O,pK2(POH),5.85,25 (assumed),"C=0.001, I=0.1(KCl), concentration constant",E3bg,Approximate,D68,,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2294,,A -2294,CC(C)(N)P(=O)(O)O,pK3(NH3+),10.31,25 (assumed),"C=0.001, I=0.1(KCl), concentration constant",E3bg,Approximate,D68,,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2294,,A -2297,O=P(O)(O)C[N+]([O-])(CP(=O)(O)O)CP(=O)(O)O,pK1,<2,25,"I=1.0(KCl), concentration constants",E3bg,Uncertain,C19,,,"2-Azapropane-1,3-diphosphonic acid, 2-oxide, 2-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nitrilotris(methylenephosphonic acid)-N-oxide,serjeant,serjeant2297,,A -2297,O=P(O)(O)C[N+]([O-])(CP(=O)(O)O)CP(=O)(O)O,pK2,<2,25,"I=1.0(KCl), concentration constants",E3bg,Uncertain,C19,,,"2-Azapropane-1,3-diphosphonic acid, 2-oxide, 2-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nitrilotris(methylenephosphonic acid)-N-oxide,serjeant,serjeant2297,,A -2297,O=P(O)(O)C[N+]([O-])(CP(=O)(O)O)CP(=O)(O)O,pK3,3.28,25,"I=1.0(KCl), concentration constants",E3bg,Uncertain,C19,,,"2-Azapropane-1,3-diphosphonic acid, 2-oxide, 2-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nitrilotris(methylenephosphonic acid)-N-oxide,serjeant,serjeant2297,,A -2297,O=P(O)(O)C[N+]([O-])(CP(=O)(O)O)CP(=O)(O)O,pK4,5.26,25,"I=1.0(KCl), concentration constants",E3bg,Uncertain,C19,,,"2-Azapropane-1,3-diphosphonic acid, 2-oxide, 2-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nitrilotris(methylenephosphonic acid)-N-oxide,serjeant,serjeant2297,,A -2297,O=P(O)(O)C[N+]([O-])(CP(=O)(O)O)CP(=O)(O)O,pK5,6.95,25,"I=1.0(KCl), concentration constants",E3bg,Uncertain,C19,,,"2-Azapropane-1,3-diphosphonic acid, 2-oxide, 2-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nitrilotris(methylenephosphonic acid)-N-oxide,serjeant,serjeant2297,,A -2297,O=P(O)(O)C[N+]([O-])(CP(=O)(O)O)CP(=O)(O)O,pK6,12.05,25,"I=1.0(KCl), concentration constants",E3bg,Uncertain,C19,,,"2-Azapropane-1,3-diphosphonic acid, 2-oxide, 2-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nitrilotris(methylenephosphonic acid)-N-oxide,serjeant,serjeant2297,,A -2300,O=C(O)C#CC(=O)O,pK1,1.04,18.8,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2300,,A -2300,O=C(O)C#CC(=O)O,pK2,2.50,18.8,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2300,,A -2300,O=C(O)C#CC(=O)O,pK1,1.23,28.2,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2300,,A -2300,O=C(O)C#CC(=O)O,pK2,2.53,28.2,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2300,,A -2300,O=C(O)C#CC(=O)O,pK1,1.30,36.6,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2300,,A -2300,O=C(O)C#CC(=O)O,pK2,2.58,36.6,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2300,,A -2301,O=c1c(O)c(O)c1=O,pK1,0.55,25,C=0.12-0.17,E3bg,Very uncertain,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.480,25 (assumed),C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK1,1.2,25,C=0.17,E3bg,Very uncertain,M13,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.48,25 (assumed),C=0.17,E3bg,Approximate,M13,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,2.89,25,"I=0.5(NaCl or NaClO4), mixed constant",E3bg,Approximate,T15,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.09,0,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Approximate,I7,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.17,25,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Approximate,I7,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.28,50,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Approximate,I7,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK1,1.50,20,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Uncertain,B126,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,2.93,20,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Uncertain,B126,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.351,10,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.444,20,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.511,30,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.575,40,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2301,O=c1c(O)c(O)c1=O,pK2,3.624,50,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Squaric acid,serjeant,serjeant2301,,A -2303,CC#CC(=O)O,pK1,2.59,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Tetrolic acid,serjeant,serjeant2303,,A -2303,CC#CC(=O)O,pK1,2.616,25,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Tetrolic acid,serjeant,serjeant2303,,A -2303,CC#CC(=O)O,pK1,2.618,10,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Tetrolic acid,serjeant,serjeant2303,,A -2303,CC#CC(=O)O,pK1,2.616,15,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Tetrolic acid,serjeant,serjeant2303,,A -2303,CC#CC(=O)O,pK1,2.611,20,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Tetrolic acid,serjeant,serjeant2303,,A -2303,CC#CC(=O)O,pK1,2.618,30,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Tetrolic acid,serjeant,serjeant2303,,A -2303,CC#CC(=O)O,pK1,2.621,35,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Tetrolic acid,serjeant,serjeant2303,,A -2303,CC#CC(=O)O,pK1,2.631,40,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Tetrolic acid,serjeant,serjeant2303,,A -2303,CC#CC(=O)O,pK1,2.647,45,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Tetrolic acid,serjeant,serjeant2303,,A -2304,C#CCC(=O)O,pK1,3.32,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,3-Butynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2304,,A -2305,O=C1COC(=O)C1,pK1,3.6,,Conditions not stated,,Uncertain,C45,,,"furan-(5H)-one, 4-hydroxy-","['pubchem_nickname1', 'chemaxon_nickname1']",2.0,Tetronic acid,serjeant,serjeant2305,,A -2306b,O=C(O)/C=C/C(=O)O,pK1,3.095,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Fumaric acid,serjeant,serjeant2306b,,A -2306b,O=C(O)/C=C/C(=O)O,pK2,4.602,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Fumaric acid,serjeant,serjeant2306b,,A -2306b,O=C(O)/C=C/C(=O)O,pK1(D2O),3.557,25 (assumed),"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Fumaric acid,serjeant,serjeant2306b,,A -2306b,O=C(O)/C=C/C(=O)O,pK2(D2O),5.025,25 (assumed),"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Fumaric acid,serjeant,serjeant2306b,,A -2307,O=C(O)CC(=O)C(=O)O,pK1,2.22,25,I=0.1(KCl),"E3bg, R3d",Approximate,T11,,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Oxaloacetic acid,serjeant,serjeant2307,,A -2307,O=C(O)CC(=O)C(=O)O,pK2,3.89,25,I=0.1(KCl),"E3bg, R3d",Approximate,T11,,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Oxaloacetic acid,serjeant,serjeant2307,,A -2307,O=C(O)CC(=O)C(=O)O,pK3,13,25 (assumed),Microscopic and tautomeric constants are also given,O5,Uncertain,T11,,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Oxaloacetic acid,serjeant,serjeant2307,,A -2308,O=C(O)C(O)=C(O)C(=O)O,pK1(trans),1.57,25,,E3bg,Approximate,H24,,,"butenedioic acid, dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2308,,A -2308,O=C(O)C(O)=C(O)C(=O)O,pK2(trans),3.36,25,,E3bg,Approximate,H24,,,"butenedioic acid, dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2308,,A -2309,c1cc[nH]c1,pK1,17.51,25,In aq. KOH H_ scale,O7,Uncertain,Y3,,,Pyrrole,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2309,,A -2310a,C/C=C\C(=O)O,pK1,4.42,25,C=0.01,E3bg,Approximate,B112,,,cis-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isocrotonic acid,serjeant,serjeant2310a,,A -2310a,C/C=C\C(=O)O,pK1,4.44,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,cis-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isocrotonic acid,serjeant,serjeant2310a,,A -2310a,C/C=C\C(=O)O,pK1,4.7,25,C=0.01,E3bg,Approximate,M12,,,cis-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isocrotonic acid,serjeant,serjeant2310a,,A -2310b,C/C=C/C(=O)O,pK1,4.7,25,C=0.01,E3bg,Approximate,B112,,,trans-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Crotonic acid,serjeant,serjeant2310b,,A -2310b,C/C=C/C(=O)O,pK1,4.7,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,trans-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Crotonic acid,serjeant,serjeant2310b,,A -2310b,C/C=C/C(=O)O,pK1,4.74,25,C=0.01,E3bg,Approximate,M12,,,trans-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Crotonic acid,serjeant,serjeant2310b,,A -2311,C=CCC(=O)O,pK1,4.37,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,3-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vinylacetic acid,serjeant,serjeant2311,,A -2312,C=C(C)C(=O)O,pK1,4.65,,Conditions not stated,E3bg,Uncertain,A43,,,"propenoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Methacrylic acid,serjeant,serjeant2312,,A -2313,CCC(=O)C(=O)O,pK1,2.5,25,,E3bg,Uncertain,O8,Thermodynamic data are also given,,"butanoic acid, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2313,,A -2314,CC(=O)CC(=O)O,pK1,3.6,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetoacetic acid,serjeant,serjeant2314,,A -2314,CC(=O)CC(=O)O,pK2,7.8,,,KIN,Uncertain,B47,,,"butanoic acid, 3-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetoacetic acid,serjeant,serjeant2314,,A -2315,COC=CC(=O)O,pK(trans),4.85,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2315,,A -2316,O=C(O)CCC(=O)O,pK1,4.22,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK2,5.70,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK1,4.206,25,"C=0.005, I=0.035",E3bg,Approximate,W29,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK2,5.639,25,"C=0.005, I=0.035",E3bg,Approximate,W29,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK1,4.21,25,C=0.0005-0.0007,"E3bg, R3d",Approximate,D41,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK2,5.72,25,C=0.0005-0.0007,"E3bg, R3d",Approximate,D41,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK1,4.14,20,C=0.005,"E3bg, R3a",Approximate,D43,Values in mixed solvents are also given,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK2,5.67,20,C=0.005,"E3bg, R3a",Approximate,D43,Values in mixed solvents are also given,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK1,3.98,25,"C=0.005, I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK2,5.20,25,"C=0.005, I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK1(D2O),4.753,25,"m=0.01 -Calculated from data given in C78","E1d, R4",Approximate,R36,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2316,O=C(O)CCC(=O)O,pK2(D2O),6.171,25,"m=0.01 -Calculated from data given in C78","E1d, R4",Approximate,R36,,- Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinic acid,serjeant,serjeant2316,,A -2317,CC(C(=O)O)C(=O)O,pK1,2.5,20,C=0.005,E3bg,Uncertain,D44,Values in mixed solvents are also given,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2317,,A -2317,CC(C(=O)O)C(=O)O,pK2,5.78,20 (assumed),C=0.005,R3a,Approximate,D44,Values in mixed solvents are also given,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2317,,A -2317,CC(C(=O)O)C(=O)O,pK1,3.05,25,C=0.005,E3bg,Uncertain,W40,,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2317,,A -2317,CC(C(=O)O)C(=O)O,pK2,5.76,25,C=0.005,E3bg,Uncertain,W40,,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2317,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.459,25,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.097,25,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.22,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,4.78,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.28,20,I=0.1 (NaClO4,E3bg,Approximate,T41,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,4.72,20,I=0.1 (NaClO4,E3bg,Approximate,T41,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,2.77,25,"C=0.017, I=1.0(KNO3) -concentration constants",E3bg,Approximate,R3,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,4.44,25,"C=0.017, I=1.0(KNO3) -concentration constants",E3bg,Approximate,R3,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.23,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,4.77,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.45,25 (assumed),"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.21,25 (assumed),"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.538,0,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.520,5,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.494,10,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.482,15,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.473,20,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.452,30,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.447,35,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.444,40,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.446,45,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK1,3.445,50,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.119,0,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.109,5,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.099,10,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.096,15,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.096,20,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.099,30,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.105,35,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.118,40,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.133,45,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2318,O=C(O)CC(O)C(=O)O,pK2,5.149,50,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Malic acid,serjeant,serjeant2318,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK1(meso),3.17,25,m=0.01,"E1ch, R3d",Reliable,P88,Thermodynamic quantities are also given,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK2(meso),4.91,25,m=0.01,"E1ch, R3d",Reliable,P88,Thermodynamic quantities are also given,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK1(D),3.03,25,C=0.001,"E3bg, R3d",Approximate,D41,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK2(D),4.46,25,C=0.001,"E3bg, R3d",Approximate,D41,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK1(D and DL),3.03,25,C=0.004-0.008,"C2, R1a",Approximate,D41,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK1(meso),3.29,25,C=0.001,"E3bg, R3d",Approximate,D41,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK2(meso),4.92,25,C=0.001,"E3bg, R3d",Approximate,D41,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK1(meso),3.22,25,C=0.0036-0.008,"C2, R1a",Approximate,D41,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK1,2.89,20,C=0.0036-0.008,E3bg,Approximate,F41,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK2,4.52,20,C=0.0036-0.008,E3bg,Approximate,F41,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK1,2.60,25,"C=0.004, I=1.0(KNO3), concentration constants",E3bg,Approximate,R3,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK2,3.77,25,"C=0.004, I=1.0(KNO3), concentration constants",E3bg,Approximate,R3,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK3,14.4,25,I=1 (KCl-NaOH),SOL,Uncertain,D14,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2320,O=C(O)C(O)C(O)C(=O)O,pK3,14.3,25 (assumed),I=3,SOL,Uncertain,D14,,- Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Tartaric acid,serjeant,serjeant2320,,A -2321,O=C(O)C(O)(O)C(O)(O)C(=O)O,pK1,1.95,25,,E3bg,Approximate,P19,,,"butanedioic acid, tetrahydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2321,,A -2321,O=C(O)C(O)(O)C(O)(O)C(=O)O,pK2,4.00,25,,E3bg,Approximate,P19,,,"butanedioic acid, tetrahydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2321,,A -2322,CC(C)C=O,pK1,13.77,25,C=0.107 (pK of hydrate),O5,Uncertain,H41,,,"propanal, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2322,,A -2323,CCCC(=O)O,pK1,4.83,25,C=0.01,E3bg,Approximate,Y5,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2323,CCCC(=O)O,pK1,4.82,25,"m=0.01, Equation given for temperature variation","C2, R1b",Approximate,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2323,CCCC(=O)O,pK1,4.91,50,"m=0.01, Equation given for temperature variation","C2, R1b",Approximate,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2323,CCCC(=O)O,pK1,5.09,100,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2323,CCCC(=O)O,pK1,5.34,150,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2323,CCCC(=O)O,pK1,5.70,200,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2323,CCCC(=O)O,pK1,6.00,225,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2323,CCCC(=O)O,pK1,4.8,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2323,CCCC(=O)O,pK1,4.82,25,C=0.01,,,S88,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2323,CCCC(=O)O,pK1,4.8,25,C=0.01,E3bg,Uncertain,C57,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Butyric acid,serjeant,serjeant2323,,A -2324,CC(C)C(=O)O,pK1,4.64,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,S105,,,"propanoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isobutyric acid,serjeant,serjeant2324,,A -2324,CC(C)C(=O)O,pK1,4.598,25,"I=0.1, concentration constant",E3bg,Approximate,C60,Values in mixed solvents are also given,,"propanoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isobutyric acid,serjeant,serjeant2324,,A -2325,CCOCC(=O)O,pK1,3.46,20,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S8,,,"acetic acid, ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2325,,A -2325,CCOCC(=O)O,pK1,3.84,25,"C=0.01, mixed constant",E3bg,Approximate,M82,,,"acetic acid, ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2325,,A -2326,CCC(O)C(=O)O,pK1,3.81,31,,E3bg,Approximate,C83,,,"butanoic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2326,,A -2327,CC(O)CC(=O)O,pK1,4.40,31,,E3bg,Approximate,C83,,,"butanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2327,,A -2328,CCCC(=O)OO,pK1,8.2,21.5,C=0.1,E3bg,Uncertain,E27,,,Peroxybutanoic acid,"['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant2328,,A -2329,CC(C)(O)C(=O)O,pK1,3.776,25,"I=0.1, concentration constant",E3bg,Approximate,C60,Values in mixed solvents are also given,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2329,,A -2329,CC(C)(O)C(=O)O,pK1,4.00,25,I=0.05-2.0,"E3bg, R4",Approximate,D22,,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2329,,A -2329,CC(C)(O)C(=O)O,pK1,3.75,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,S105,,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2329,,A -2329,CC(C)(O)C(=O)O,pK1,3.61,25,"I=0.5, mixed constant",E3bg,Uncertain,L77,,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2329,,A -2330,O=C(O)C(O)(CO)CO,pK1,3.29,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,S105,,,"2,3-dihydroxy-2-hydroxymethyl- Propanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2330,,A -2331,CCCCO,pK1,16.1,25,,KIN,Uncertain,M126,,,1-Butanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2331,,A -2332,CCC(C)O,pK1,17.6,25,,KIN,Uncertain,M126,,,2-Butanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2332,,A -2333,CC(C)(C)O,pK1,19.2,25,,KIN,Uncertain,M126,,,"2-Propanol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2333,,A -2334,OCCCCO,pK1,15.1,25,,KIN,Uncertain,M126,,,"1,4-Butanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2334,,A -2335,CC(C)(C)OO,pK1,12.8,20,,O5,Uncertain,E27,,,tert-Butyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2335,,A -2336,CC(C)COO,pK1,12.8,20,,O5,Uncertain,E27,,,Isobutyl hydroperoxide,"['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant2336,,A -2337,CC(C)(C)S,pK1,11.22,25,C=0.0001 heat of ionization=5.30 kcal/mole,O5,Approximate,I20,,,"2-Propanethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2337,,A -2337,CC(C)(C)S,pK1,11.0,25,1% ethanol,O5,Uncertain,K57,,,"2-Propanethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2337,,A -2338,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,pK1,5.2,,Conditions not stated,,Uncertain,F14,,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2338,,A -2338,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,pK1,5.4,25,Conditions not stated,E3bg,Uncertain,D65,,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2338,,A -2338,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,pK1,5.4,25,Mixed constant,E3bg,Uncertain,K37,,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2338,,A -2340,O=C(O)c1nnc(C(=O)O)nn1,pK1,2.8,not_stated,,E3bg,Uncertain,M56,,,"1,2,4,5-Tetrazine-3,6-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2340,,A -2342,O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1,pK1,5.55,20,C=0.001,E3bg,Approximate,B129,,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,5-Nitrouracil,serjeant,serjeant2342,,A -2342,O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1,pK2,11.3,20 (assumed),C=0.001,E3bg,Uncertain,B129,,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,5-Nitrouracil,serjeant,serjeant2342,,A -2342,O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1,pK1,5.56,25,titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,5-Nitrouracil,serjeant,serjeant2342,,A -2343,CC(O)(C(F)(F)F)C(F)(F)F,pK1,9.6,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2343,,A -2347,O=c1cc[nH]c(=O)[nH]1,pK1,9.38,20,C=0.01,E3bg,Uncertain,A36,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Uracil,serjeant,serjeant2347,,A -2347,O=c1cc[nH]c(=O)[nH]1,pK2,12,20,C=0.01,E3bg,Uncertain,A36,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Uracil,serjeant,serjeant2347,,A -2347,O=c1cc[nH]c(=O)[nH]1,pK1,9.45,,Conditions not stated,O5,Uncertain,G33,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Uracil,serjeant,serjeant2347,,A -2347,O=c1cc[nH]c(=O)[nH]1,pK1,9.43,25,C=0.001,E3bg,Approximate,G62,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Uracil,serjeant,serjeant2347,,A -2347,O=c1cc[nH]c(=O)[nH]1,pK2,13.3-14.2,25 (assumed),C=0.001,E3bg,Approximate,G62,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Uracil,serjeant,serjeant2347,,A -2347,O=c1cc[nH]c(=O)[nH]1,pK1,9.43,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Uracil,serjeant,serjeant2347,,A -2347,O=c1cc[nH]c(=O)[nH]1,pK2,>13.2,25 (assumed),Titrant (CH3)4NOH,O5,Approximate,J16,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Uracil,serjeant,serjeant2347,,A -2347,O=c1cc[nH]c(=O)[nH]1,pK1,9.51,25,Titrant (CH3)4NOH,O5,Approximate,N8,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Uracil,serjeant,serjeant2347,,A -2348,O=c1cc(O)[nH]cn1,pK1,5.4,20,C=0.02 (Unstable to alkali),E3bg,Uncertain,A36,,,"pyrimidin-4(1H)-one, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2348,,A -2349,O=c1[nH]cc(O)c(=O)[nH]1,pK1,8.11,20,C=0.01,E3bg,Approximate,A36,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Isobarbituric acid,serjeant,serjeant2349,,A -2349,O=c1[nH]cc(O)c(=O)[nH]1,pK2,11.48,20,C=0.01,E3bg,Approximate,A36,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Isobarbituric acid,serjeant,serjeant2349,,A -2351,Nc1nc(=O)[nH]cc1[N+](=O)[O-],pK1,7.43,20,C=0.001,E3bg,Approximate,B129,,,"pyrimidin-2(1H)-one, 4-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2351,,A -2352,Nc1nc(=O)c([N+](=O)[O-])c[nH]1,pK1,6.7,20,C=0.001,E3bg,Approximate,B129,,,"pyrimidin-4(1H)-one, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2352,,A -2353,COC(=O)C(C#N)[N+](=O)[O-],pK1,-5.2,20,"In aq. H2SO4, H_ scale",O6,Uncertain,I24,,,Methyl 2-cyano-2-nitroacetate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2353,,A -2354,O=C(O)C(Cl)C(Cl)C(=O)O,pK1(DL),1.68,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2354,,A -2354,O=C(O)C(Cl)C(Cl)C(=O)O,pK2(DL),3.18,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2354,,A -2354,O=C(O)C(Cl)C(Cl)C(=O)O,pK1(DL),1.60,25,C=0.06-0.11,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2354,,A -2354,O=C(O)C(Cl)C(Cl)C(=O)O,pK1(meso),1.74,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2354,,A -2354,O=C(O)C(Cl)C(Cl)C(=O)O,pK2(meso),3.24,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2354,,A -2354,O=C(O)C(Cl)C(Cl)C(=O)O,pK1(meso),1.65,25,C=0.07-0.12,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2354,,A -2355,O=C(O)C(Br)C(Br)C(=O)O,pK1(DL*),1.48,25,C=0.078-0.102. *DL-isomer - reacts with water. Rate increases as pH is increased,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2355,,A -2355,O=C(O)C(Br)C(Br)C(=O)O,pK1(meso),1.42,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2355,,A -2355,O=C(O)C(Br)C(Br)C(=O)O,pK2(meso),2.97,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2355,,A -2355,O=C(O)C(Br)C(Br)C(=O)O,pK1(meso),1.42,25 (assumed),C=0.005,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2355,,A -2356,[Se]=c1cc[nH]c(=[Se])[nH]1,pK1,5.5,,C=0.005,E3bg,Uncertain,M67,,,"Pyrimidine-2,4(1H,3H)-diselone","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2356,,A -2357,O=C1NCc2[nH]nnc2N1,pK1,-1.36,20,C=0.00002,O5,Uncertain,A33,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2357,,A -2357,O=C1NCc2[nH]nnc2N1,pK2,8.03,20,C=0.00002,O5,Uncertain,A33,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2357,,A -2357,O=C1NCc2[nH]nnc2N1,pK3,14.48,20,C=0.00002,O5,Uncertain,A33,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2357,,A -2358,NCC#CC(=O)O,pK1,1.80,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2358,,A -2358,NCC#CC(=O)O,pK2,8.34,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2358,,A -2360,O=C1CCC(=O)N1,pK1,9.7,,I=0.1(KNO3),E3bg,Uncertain,C62,,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinimide,serjeant,serjeant2360,,A -2360,O=C1CCC(=O)N1,pK1,9.62,25,I=0.1(KNO3),E1cg,Approximate,W6,Thermodynamic quantities are also given,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinimide,serjeant,serjeant2360,,A -2360,O=C1CCC(=O)N1,pK1,9.38,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Succinimide,serjeant,serjeant2360,,A -2362,Cn1ncc(=O)[nH]c1=O,pK1,6.99,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,6-Azauracil 1-methyl,serjeant,serjeant2362,,A -2362,Cn1ncc(=O)[nH]c1=O,pK1,6.99,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,6-Azauracil 1-methyl,serjeant,serjeant2362,,A -2363,Cn1c(=O)cn[nH]c1=O,pK1,9.52,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,6-Azauracil 3-methyl,serjeant,serjeant2363,,A -2363,Cn1c(=O)cn[nH]c1=O,pK1,9.25,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,6-Azauracil 3-methyl,serjeant,serjeant2363,,A -2364,Cc1n[nH]c(=O)[nH]c1=O,pK1,7.42,25,C=0.01,E3bg,Approximate,K9,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,"6-Azauracil, 5-methyl",serjeant,serjeant2364,,A -2364,Cc1n[nH]c(=O)[nH]c1=O,pK1,7.48,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,"6-Azauracil, 5-methyl",serjeant,serjeant2364,,A -2364,Cc1n[nH]c(=O)[nH]c1=O,pK2,13.4,25 (assumed),Titrant (CH3)4NOH,O5,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,"6-Azauracil, 5-methyl",serjeant,serjeant2364,,A -2364,Cc1n[nH]c(=O)[nH]c1=O,pK1,7.6,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,"6-Azauracil, 5-methyl",serjeant,serjeant2364,,A -2365,Cn1cnc(=O)[nH]c1=O,pK1,8.15,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"5-Azauracil, 1-methyl",serjeant,serjeant2365,,A -2366,Cn1c(=O)nc[nH]c1=O,pK1,6.58,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"5-Azauracil, 3-methyl",serjeant,serjeant2366,,A -2367,Cc1nc(=O)[nH]c(=O)[nH]1,pK1,7.23,25,Titrant (CH3)4NOH,E3bg,Approximate,P69,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"5-Azauracil, 6-methyl",serjeant,serjeant2367,,A -2367,Cc1nc(=O)[nH]c(=O)[nH]1,pK1,7.21,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"5-Azauracil, 6-methyl",serjeant,serjeant2367,,A -2368,COc1nc[nH]c(=O)n1,pK1,6.92,25,,E3bg,Approximate,P69,,,"1,3,5-Triazin-2(1H)-one, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2368,,A -2369,CC=C(Cl)C(=O)O,pK1(cis),2.80,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2369,,A -2369,CC=C(Cl)C(=O)O,pK1(trans),3.22,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2369,,A -2370,C/C(Cl)=C/C(=O)O,pK1(trans),3.91,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2370,,A -2370,C/C(Cl)=C/C(=O)O,pK1(cis),4.07,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2370,,A -2370,C/C(Cl)=C/C(=O)O,pK1(trans),3.95,25,C=0.01,E3bg,Approximate,B112,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2370,,A -2370,C/C(Cl)=C/C(=O)O,pK1(cis),4.10,25,C=0.01,E3bg,Approximate,B112,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2370,,A -2370,C/C(Cl)=C/C(=O)O,pK1(trans),3.93,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2370,,A -2370,C/C(Cl)=C/C(=O)O,pK1(cis),4.09,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2370,,A -2371,O=C(O)C=CCCl,pK1(trans),4.15,23,C=0.01,E3bg,Approximate,D45,,,"2-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2371,,A -2372,C=CC(Cl)C(=O)O,pK1,2.55,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"3-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2372,,A -2373,O=C(O)CC=CCl,pK1(cis),4.07,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"3-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2373,,A -2373,O=C(O)CC=CCl,pK1(trans),4.12,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"3-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2373,,A -2374,CC(=CCl)C(=O)O,pK1(trans),4.04,not_stated,,E3bg,Uncertain,F11,,,"propenoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2374,,A -2374,CC(=CCl)C(=O)O,pK1(cis),3.04,not_stated,,E3bg,Uncertain,F11,,,"propenoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2374,,A -2375,CC(Br)=CC(=O)O,pK1(trans),3.74,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2375,,A -2375,CC(Br)=CC(=O)O,pK1(cis),3.98,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2375,,A -2376,CC(I)=CC(=O)O,pK1(trans),3.77,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2376,,A -2376,CC(I)=CC(=O)O,pK1(cis),3.90,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2376,,A -2377,O=C1CCC(=O)N1O,pK1,6.0,02,Conditions not stated,E3bg,Uncertain,A50,,,"2,5-Pyrrolidinedione, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,"Succinimide, N-hydroxy",serjeant,serjeant2377,,A -2379,N#CCCC([N+](=O)[O-])[N+](=O)[O-],pK1,3.45,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"butanenitrile, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2379,,A -2379,N#CCCC([N+](=O)[O-])[N+](=O)[O-],pK1,2.5,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"butanenitrile, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2379,,A -2380,O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,3.64,25,C=0.01,E3bg,Uncertain,F5,,,"4,4,4-trinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2380,,A -2381,O=C(O)C(O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,3.05,25,C=0.01,E3bg,Approximate,F5,,,"2-hydroxy-4,4,4-trinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2381,,A -2382,Cn1ncc(=S)[nH]c1=S,pK1,5.76,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2382,,A -2383,Cn1c(=S)cn[nH]c1=S,pK1,7.37,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2383,,A -2384,Cc1n[nH]c(=S)[nH]c1=S,pK1,6.10,25,C=0.001,E3bg,Approximate,J17,,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2384,,A -2385,Cc1n[nH]c(N)nc1=O,pK1,2.19,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(2H)-one, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2385,,A -2386,Cn1c(N)nncc1=O,pK1,3.95,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(4H)-one, 3-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2386,,A -2389,CN1CC(=O)NC1=O,pK1,9.09,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"imidazolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Hydantoin, 1-methyl",serjeant,serjeant2389,,A -2389,CN1CC(=O)NC1=O,pK1,9.2,25,C=0.001,E3bg,Approximate,G62,,,"imidazolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Hydantoin, 1-methyl",serjeant,serjeant2389,,A -2390,CN1C(=O)CNC1=O,pK1,>11,25,C=0.001,E3bg,,G62,,,"imidazolidine-2,4-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Hydantoin, 3-methyl",serjeant,serjeant2390,,A -2391,CC1NC(=O)NC1=O,pK1,9.07,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"imidazolidine-2,4-dione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Hydantoin, 5-methyl",serjeant,serjeant2391,,A -2392,N#CCC(N)C(=O)O,pK1,1.7,20,C=0.05,E3bg,Uncertain,R21,,,"propanoic acid, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2392,,A -2392,N#CCC(N)C(=O)O,pK2,7.4,20,C=0.05,E3bg,Uncertain,R21,,,"propanoic acid, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2392,,A -2394,O=C1CCNC(=O)N1,pK1,11.74,,,O,,P83,,,"Pyrimidine-2,4(1H,3H)-dione,5,6-dihydro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,"5,6-Dihydrouracil",serjeant,serjeant2394,,A -2395,O=C1Nc2nn[nH]c2C(NO)N1,pK1,-1.43,20,,O6,Uncertain,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2395,,A -2395,O=C1Nc2nn[nH]c2C(NO)N1,pK2,6.45,20 (assumed),,O5,Approximate,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2395,,A -2396,OCC(F)(F)C(F)(F)CO,pK1,12.1,25,,E3bg,Very uncertain,M4,,,"1,4-Butanediol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2396,,A -2396,OCC(F)(F)C(F)(F)CO,pK2,13.7,25,,E3bg,Very uncertain,M4,,,"1,4-Butanediol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2396,,A -2397,CC(=S)SCC(=O)O,pK1,2.90,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,J9,,,"3-Thiapentanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2397,,A -2397,CC(=S)SCC(=O)O,pK1,2.99,25 (assumed),"I=0.1(NaClO4), concentration constant",O2,Uncertain,J9,,,"3-Thiapentanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2397,,A -2398,CC(=O)SCC(=O)O,pK1,3.23,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3-Thiapentanoic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2398,,A -2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.15,5,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2399,,A -2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.99,20,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2399,,A -2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.83,40,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2399,,A -2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.69,60,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2399,,A -2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.92,20,,O5,Approximate,T58a,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2399,,A -2400,O=C(O)CC(S)C(=O)O,pK1,3.15,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,,- Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiomalic acid,serjeant,serjeant2400,,A -2400,O=C(O)CC(S)C(=O)O,pK2,4.68,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,,- Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiomalic acid,serjeant,serjeant2400,,A -2400,O=C(O)CC(S)C(=O)O,pK1,3.165,25,"C=0.01, mixed constants",E3bg,Approximate,P73,,- Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiomalic acid,serjeant,serjeant2400,,A -2400,O=C(O)CC(S)C(=O)O,pK2,4.670,25,"C=0.01, mixed constants",E3bg,Approximate,P73,,- Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiomalic acid,serjeant,serjeant2400,,A -2400,O=C(O)CC(S)C(=O)O,pK3,10.502,25,"C=0.01, mixed constants",E3bg,Approximate,P73,,- Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiomalic acid,serjeant,serjeant2400,,A -2400,O=C(O)CC(S)C(=O)O,pK1,2.53,25 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,L18,,- Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiomalic acid,serjeant,serjeant2400,,A -2400,O=C(O)CC(S)C(=O)O,pK2,4.44,25 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,L18,,- Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiomalic acid,serjeant,serjeant2400,,A -2400,O=C(O)CC(S)C(=O)O,pK3,9.73,25 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,L18,,- Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiomalic acid,serjeant,serjeant2400,,A -2401,O=C(O)CSCC(=O)O,pK1,3.15,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,- Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thiodiacetic acid,serjeant,serjeant2401,,A -2401,O=C(O)CSCC(=O)O,pK2,4.13,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,- Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thiodiacetic acid,serjeant,serjeant2401,,A -2401,O=C(O)CSCC(=O)O,pK1,3.24,25,C<0.001,E3bg,Approximate,S93,,- Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thiodiacetic acid,serjeant,serjeant2401,,A -2401,O=C(O)CSCC(=O)O,pK2,4.56,25,C<0.001,E3bg,Approximate,S93,,- Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thiodiacetic acid,serjeant,serjeant2401,,A -2401,O=C(O)CSCC(=O)O,pK1,3.26,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,- Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thiodiacetic acid,serjeant,serjeant2401,,A -2401,O=C(O)CSCC(=O)O,pK2,4.29,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,- Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thiodiacetic acid,serjeant,serjeant2401,,A -2402,O=C(O)CSSCC(=O)O,pK1,2.88,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Dithiodiacetic acid,serjeant,serjeant2402,,A -2402,O=C(O)CSSCC(=O)O,pK2,3.81,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Dithiodiacetic acid,serjeant,serjeant2402,,A -2402,O=C(O)CSSCC(=O)O,pK1,3.15,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Dithiodiacetic acid,serjeant,serjeant2402,,A -2402,O=C(O)CSSCC(=O)O,pK2,4.13,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Dithiodiacetic acid,serjeant,serjeant2402,,A -2402,O=C(O)CSSCC(=O)O,pK1,3.15,25,"I=0.1(NaClO4), concentration constants",,,L68,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Dithiodiacetic acid,serjeant,serjeant2402,,A -2402,O=C(O)CSSCC(=O)O,pK2,4.24,25,"I=0.1(NaClO4), concentration constants",,,L68,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Dithiodiacetic acid,serjeant,serjeant2402,,A -2403,O=C(O)C(S)C(S)C(=O)O,pK1,2.71,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,meso,serjeant,serjeant2403,,A -2403,O=C(O)C(S)C(S)C(=O)O,pK2,3.48,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,meso,serjeant,serjeant2403,,A -2403,O=C(O)C(S)C(S)C(=O)O,pK3,8.89,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,meso,serjeant,serjeant2403,,A -2403,O=C(O)C(S)C(S)C(=O)O,pK4,10.79,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,meso,serjeant,serjeant2403,,A -2404,O=C(O)C[Se]CC(=O)O,pK1,3.17,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,3-Selenapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Selenodiacetic acid,serjeant,serjeant2404,,A -2404,O=C(O)C[Se]CC(=O)O,pK3,4.31,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,3-Selenapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Selenodiacetic acid,serjeant,serjeant2404,,A -2405,O=NN(CC(=O)O)CC(=O)O,pK1,2.28,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-nitroso",serjeant,serjeant2405,,A -2405,O=NN(CC(=O)O)CC(=O)O,pK2,3.38,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-nitroso",serjeant,serjeant2405,,A -2406,O=C(O)CN(CC(=O)O)[N+](=O)[O-],pK1,2.21,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-nitro",serjeant,serjeant2406,,A -2406,O=C(O)CN(CC(=O)O)[N+](=O)[O-],pK2,3.33,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-nitro",serjeant,serjeant2406,,A -2407,O=C(O)CCC([N+](=O)[O-])[N+](=O)[O-],pK2,5.35,20,,O5,Approximate,T58a,,,"butanoic acid, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2407,,A -2408,COC(=O)CC([N+](=O)[O-])[N+](=O)[O-],pK1,3.08,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"Methyl 3,3-dinitropropanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2408,,A -2408,COC(=O)CC([N+](=O)[O-])[N+](=O)[O-],pK1,3.08,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"Methyl 3,3-dinitropropanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2408,,A -2409,CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-],pK1,2.37,25,"C=0.01 (Existence of two pK values said to be due to tendency of compound to dissociate to form, 1-dinitroethane)",E3bg,Uncertain,F5,,,"2-hydroxy-3,3-dinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2409,,A -2409,CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-],pK2,5.42,25,"C=0.01 (Existence of two pK values said to be due to tendency of compound to dissociate to form, 1-dinitroethane)",E3bg,Uncertain,F5,,,"2-hydroxy-3,3-dinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2409,,A -2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.37,20,"In solutions, Ho scale",O6,Uncertain,T58a,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2410,,A -2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.44,5,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2410,,A -2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.36,20,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2410,,A -2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.32,40,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2410,,A -2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.32,60,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2410,,A -2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.37,80,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2410,,A -2411,O=C1CCCN1,pK1,14.7,25,,C1,Uncertain,H13,,,2-Pyrrolidinone,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5.0,γ-Butyrolactam,serjeant,serjeant2411,,A -2413,CCC(=O)C=NO,pK1,8.37,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Butanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2413,,A -2414,CC(=O)/C(C)=N/O,pK1,9.28,25,"C=0.0025, I=0.1(KCl), concentration constant",E3bg,Approximate,M40,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Diacetylmonoxime,serjeant,serjeant2414,,A -2414,CC(=O)/C(C)=N/O,pK1,9.51,25,"C=0.0025, I=0.1(KCl), concentration constant","E3bg, R4",Approximate,M40,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Diacetylmonoxime,serjeant,serjeant2414,,A -2414,CC(=O)/C(C)=N/O,pK1,9.27,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Diacetylmonoxime,serjeant,serjeant2414,,A -2414,CC(=O)/C(C)=N/O,pK1,9.3,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Diacetylmonoxime,serjeant,serjeant2414,,A -2416,CN1CC(=O)NC(=O)N1,pK1,10.6,25,Titrant N(Me).OH,E3bg,Uncertain,J16,,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"6-Azauracil, 5,6-dihydro-6-methyl",serjeant,serjeant2416,,A -2417,CN1NCC(=O)NC1=O,pK1,10.6,25,C=0.001,E3bg,Uncertain,G62,,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"6-Azauracil, 5,6-dihydro-1-methyl",serjeant,serjeant2417,,A -2418,CN1C(=O)CNNC1=O,pK1,11.0,25,Titrant N(Me)4OH,E3bg,,J16,,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"6-Azauracil, 5,6-dihydro-3-methyl",serjeant,serjeant2418,,A -2419,CC(Cl)CC(=O)O,pK1,4.2,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2419,,A -2420,CC(=NO)C(=O)CO,pK1,9.07,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)",E,,U9,,,"2-Butanone, 1-hydroxy-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2420,,A -2421,O=C(O)CNCC(=O)O,pK1,2.98,20,C=0.002,E3bg,Approximate,S45,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK2,9.89,20,C=0.002,E3bg,Approximate,S45,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK1,2.50,25,"I=0.1, concentration constants",E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK2,9.40,25,"I=0.1, concentration constants",E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK1,2.55,25 (assumed),I=1.0,E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK2,9.38,25 (assumed),I=1.0,E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK1,2.65,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK2,9.45,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK2,9.44,20,I=0.1[(CH3)4NCl] concentration constant,E3bg,Approximate,A55,Values in other inert salt solutions are also given,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK1,3.01,25,I=0.3(KCl),E3bg,Approximate,M85,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK2,9.60,25,I=0.3(KCl),E3bg,Approximate,M85,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK1,2.84,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2421,O=C(O)CNCC(=O)O,pK2,10.70,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Iminodiacetic acid,serjeant,serjeant2421,,A -2422,N[C@@H](CC(=O)O)C(=O)O,pK2,3.87,25,"C=0.001, I=0.11(KCl)",E3bg,Approximate,B35,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Aspartic acid,serjeant,serjeant2422,,A -2422,N[C@@H](CC(=O)O)C(=O)O,pK3,9.87,25,"C=0.001, I=0.11(KCl)",E3bg,Approximate,B35,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Aspartic acid,serjeant,serjeant2422,,A -2422,N[C@@H](CC(=O)O)C(=O)O,pK1,1.92,25,I=0.2,E3bg,Approximate,F7,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Aspartic acid,serjeant,serjeant2422,,A -2422,N[C@@H](CC(=O)O)C(=O)O,pK2,3.69,25,I=0.2,E3bg,Approximate,F7,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Aspartic acid,serjeant,serjeant2422,,A -2422,N[C@@H](CC(=O)O)C(=O)O,pK2,3.79,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,C23,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Aspartic acid,serjeant,serjeant2422,,A -2422,N[C@@H](CC(=O)O)C(=O)O,pK3,9.63,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,C23,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Aspartic acid,serjeant,serjeant2422,,A -2422,N[C@@H](CC(=O)O)C(=O)O,pK2,3.92,20,C=0.025,E3d,Uncertain,H17,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Aspartic acid,serjeant,serjeant2422,,A -2422,N[C@@H](CC(=O)O)C(=O)O,pK3,9.95,20,C=0.025,E3d,Uncertain,H17,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Aspartic acid,serjeant,serjeant2422,,A -2424,CCOC(=O)C[N+](=O)[O-],pK1,5.75,25,I=0.06,O5,Approximate,A7,,,Ethyl 2-nitroacetate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2424,,A -2424,CCOC(=O)C[N+](=O)[O-],pK1,5.81,25,I=0.06,E3bg,Approximate,P18,,,Ethyl 2-nitroacetate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2424,,A -2425,CCC(O[N+](=O)[O-])C(=O)O,pK1,2.39,not_stated,C=0.025,E3bg,Uncertain,M9,,,"butanoic acid, 2-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2425,,A -2426,CC(=O)NCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.00,20,,O5,Approximate,T58a,,,"acetamide, N-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2426,,A -2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.49,20,C=0.00005,O5,Approximate,T58a,,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2427,,A -2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.41,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2427,,A -2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.53,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2427,,A -2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.42,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2427,,A -2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.31,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2427,,A -2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.22,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2427,,A -2428,CC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK1,2.94,20,,O5,Approximate,T58a,,,"butane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2428,,A -2429,Cc1n[nH]c(=S)n1C,pK1,8.19,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,2,4-Triazole-3(2H)-thione, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2429,,A -2430,CC(C)OC(=S)S,pK1,1.77,not_stated,"Extrapolated to zero time -Other values in B10 and U10",O5,Uncertain,Z2,,- Other values in B10 and U10,"methanedithioic acid, isopropoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, isopropyl",serjeant,serjeant2430,,A -2430,CC(C)OC(=S)S,pK1,2.16,0,Extrapolated to zero time,E3d,,G5,,- Other values in B10 and U10,"methanedithioic acid, isopropoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, isopropyl",serjeant,serjeant2430,,A -2431,CCCOC(=S)S,pK1,1.43,not_stated,,O5,Uncertain,Z2,,,"methanedithioic acid, propoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, propyl",serjeant,serjeant2431,,A -2431,CCCOC(=S)S,pK1,3.07,,,,,H27,,,"methanedithioic acid, propoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, propyl",serjeant,serjeant2431,,A -2433,CCOC(=O)CS,pK1,7.95,25,,E3bg,Approximate,K58,,,Ethyl 2-mercaptoacetate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2433,,A -2434,CCSCC(=O)O,pK1,3.712,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,3-Thiapentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Acetic acid, ethylthio",serjeant,serjeant2434,,A -2434,CCSCC(=O)O,pK1,3.61,20,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S8,,,3-Thiapentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Acetic acid, ethylthio",serjeant,serjeant2434,,A -2434,CCSCC(=O)O,pK1,4.11,25,"C=0.01 mixed constant -Value in mixed solvents is also given",E3bg,Approximate,M82,,,3-Thiapentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Acetic acid, ethylthio",serjeant,serjeant2434,,A -2435,NCC(=O)NCC(=O)O,pK2,8.21,21,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK1,3.20,25,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,8.22,25,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK1,3.08,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are also given,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,8.09,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are also given,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK1,3.15,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,8.10,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK1,3.23,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,8.16,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,8.71,0.35,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,8.01,30,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,7.50,48.8,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK1,3.21,10,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK1,3.2,30,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK1,3.19,35,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK1,3.19,40,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,8.64,10,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,8.11,30,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,7.97,35,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2435,NCC(=O)NCC(=O)O,pK2,7.86,40,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycine,serjeant,serjeant2435,,A -2437,CC(=O)CS(C)(=O)=O,pK1,10.03,20,C=0.004,E3bg,Uncertain,S42,,,"propanone, 1-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2437,,A -2438,NN(CC(=O)O)CC(=O)O,pK1,2.54,25,I=0.1(KCl),E3bg,Approximate,V9,,,"3-Azapentanedioic acid, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-amino",serjeant,serjeant2438,,A -2438,NN(CC(=O)O)CC(=O)O,pK2,9.30,25,I=0.1(KCl),E3bg,Approximate,V9,,,"3-Azapentanedioic acid, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-amino",serjeant,serjeant2438,,A -2439,CCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.4,20,,O5,Uncertain,S83,Thermodynamic quantities are given,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2439,,A -2439,CCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.55,5,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2439,,A -2439,CCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.39,20,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2439,,A -2439,CCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.21,40,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2439,,A -2439,CCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.08,60,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2439,,A -2440,O=C(O)CNNCC(=O)O,pK1,3.02,30,"I=0.1(KCl), mixed constants",E3bg,Approximate,T32,,,"3,4-Diazahexanedioic acid","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Hydrazine-N,N'-diacetic acid",serjeant,serjeant2440,,A -2440,O=C(O)CNNCC(=O)O,pK2,7.14,30,"I=0.1(KCl), mixed constants",E3bg,Approximate,T32,,,"3,4-Diazahexanedioic acid","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Hydrazine-N,N'-diacetic acid",serjeant,serjeant2440,,A -2441,CC(C)C([N+](=O)[O-])[N+](=O)[O-],pK1,6.77,20,,O5,Approximate,T58a,,,"propane, 2-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2441,,A -2442,CCCC([N+](=O)[O-])[N+](=O)[O-],pK1,6.75,not_stated,,E3bg,Uncertain,N36,,,"propane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2442,,A -2443,O=S1(=O)CCCS(=O)(=O)C1,pK1,12.61,25,No details,,Uncertain,C76,,,"1,3-Dithiacyclohexane-1,1,3,3-tetraoxide","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2443,,A -2444,O=[N+]([O-])C(CCCO)[N+](=O)[O-],pK1,5.06,20,,O5,Approximate,T58a,,,"1-Butanol, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2444,,A -2445,NNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.15,20,,O5,Approximate,T58a,,,"butanamide, N-amino-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2445,,A -2446,O=C(O)CCCS(=O)(=O)O,pK2,4.91,25,"C=0.02, I=0.08, mixed constant",E3bg,Approximate,B58,,,"butanoic acid, 4-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2446,,A -2447,CCN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK1,2.44,20,,O5,Approximate,T58a,,,"ethylamine, N-ethyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2447,,A -2448,CN(CCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK1,3.45,20,,O5,Approximate,T58a,,,"propylamine, N-methyl-N,3,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2448,,A -2451,CCC(N)C(=O)O,pK2,9.62,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2451,,A -2451,CCC(N)C(=O)O,pK1,2.1,20,C=0.05,E3bg,Uncertain,R21,,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2451,,A -2451,CCC(N)C(=O)O,pK2,9.0,20,C=0.05,E3bg,Uncertain,R21,,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2451,,A -2451,CCC(N)C(=O)O,pK2,9.56,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2451,,A -2452,NCCCC(=O)O,pK1,4.14,,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2452,,A -2452,NCCCC(=O)O,pK2,10.55,,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2452,,A -2452,NCCCC(=O)O,pK1,4.01,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2452,,A -2452,NCCCC(=O)O,pK2,10.48,25,I=0.5(NaCl),E3bg,Approximate,S109,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2452,,A -2452,NCCCC(=O)O,pK2,10.46,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2452,,A -2453,CC(C)(N)C(=O)O,pK1,2.48,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L28,,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2453,,A -2453,CC(C)(N)C(=O)O,pK2,10.22,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L28,,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2453,,A -2453,CC(C)(N)C(=O)O,pK2,10.24,19,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2453,,A -2454,C[S+](C)CC(=O)O,pK1,1.5,,[Cation] Determined from infra-red measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pK unit,,Uncertain,K34,,,"acetic acid, dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dimethylacetothetin,serjeant,serjeant2454,,A -2456,CC(O)C(N)C(=O)O,pK1,2.32,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2456,,A -2456,CC(O)C(N)C(=O)O,pK2,9.26,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2456,,A -2456,CC(O)C(N)C(=O)O,pK1,2.32,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2456,,A -2456,CC(O)C(N)C(=O)O,pK2,9.03,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2456,,A -2456,CC(O)C(N)C(=O)O,pK1,2.30,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2456,,A -2456,CC(O)C(N)C(=O)O,pK2,8.71,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2456,,A -2457,NCC(O)CC(=O)O,pK1,3.80,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-amino-3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2457,,A -2458,NCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,3.93,20,,O5,Approximate,T58a,,,"butylamine, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2458,,A -2459,CCCC(=O)OP(=O)(O)O,pK1,1.2,32,24,E3bg,Uncertain,L54,,,Butyryl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2459,,A -2459,CCCC(=O)OP(=O)(O)O,pK2,5.1,32,24,E3bg,Uncertain,L54,,,Butyryl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2459,,A -2460,CC(C)NC(=S)S,pK1,2.91,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-isopropyl",serjeant,serjeant2460,,A -2460,CC(C)NC(=S)S,pK1,2.79,21 (assumed),(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-isopropyl",serjeant,serjeant2460,,A -2461,CCCNC(=S)S,pK1,3.10,25,,KIN,Uncertain,M79,,,"methanedithioic acid, propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-propyl",serjeant,serjeant2461,,A -2462,CCOCCS,pK1,9.38,25,,E3bg,Approximate,K58,,,"ethanethiol, 2-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2462,,A -2463,CC(C)(S)CO,pK1,9.85,25,1% ethanol,E3bg,Uncertain,K57,,,"1-Propanol, 2-mercapto-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2463,,A -2464,CN(C)CC(=O)NO,pK1,7.10,25(?),"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2464,,A -2465,NCCC(N)C(=O)O,pK1,1.85,20,"C=0.01, mixed constants",E3bg,Uncertain,A16,,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2465,,A -2465,NCCC(N)C(=O)O,pK3,10.44,20,"C=0.01, mixed constants",E3bg,Uncertain,A16,,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2465,,A -2465,NCCC(N)C(=O)O,pK2,8.24,20 (assumed),"C=0.01, mixed constants",E3bg,Approximate,A16,,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2465,,A -2466,CCCCS(=O)O,pK1,2.11,20,C=0.1 mixed constant,E3bg,Approximate,R54,,,Butanesulfinic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2466,,A -2470,CCCOP(C)(=O)O,pK1,2.38,20,C=0.005,E3bg,Uncertain,N28,,,Propyl hydrogen methylphosphonate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2470,,A -2471,CCCC[As](=O)(O)O,pK1,4.76,not_stated,Mixed constant,E3bg,Uncertain,C42,,,Butylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2471,,A -2472,CC(C)C[As](=O)(O)O,pK1,4.79,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isobutylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2472,,A -2472,CC(C)C[As](=O)(O)O,pK2,8.18,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isobutylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2472,,A -2473,CCCCOP(=O)(O)O,pK1,1.89,25,"m=0.036, mixed constants",E3bg,Uncertain,K67,,,Butyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2473,,A -2473,CCCCOP(=O)(O)O,pK2,6.84,25 (assumed),"m=0.036, mixed constants",E3bg,Approximate,K67,,,Butyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2473,,A -2474,CCOP(=O)(O)OCC,pK1,1.37,not_stated,"C=0.005, I<0.025, 7% ethanol",E3bg,Uncertain,M57,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2474,,A -2474,CCOP(=O)(O)OCC,pK1,1.37,20,7% ethanol,E,,K3,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2474,,A -2474,CCOP(=O)(O)OCC,pK1,1.39,25,"m=0.04, mixed constant",E3bg,Uncertain,K67,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2474,,A -2474,CCOP(=O)(O)OCC,pK1,0.73,25,"I=0.1-1(NaClO4), concentration constant",DIS,Uncertain,D78,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2474,,A -2475,CCC(S)CN,pK1,8.19,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2475,,A -2475,CCC(S)CN,pK2,10.91,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2475,,A -2476,CC(C)(S)CN,pK1,8.07,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2476,,A -2476,CC(C)(S)CN,pK2,10.77,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2476,,A -2477,CCP(=S)(S)CC,pK1,0.98,20,"C=0.0004-0.05, concentration constant",C,Uncertain,K63,,,Diethylphosphinodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2477,,A -2477,CCP(=S)(S)CC,pK1,1.71,20,C=0.005 in 7% ethanol,E3bg,Uncertain,K6,,,Diethylphosphinodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2477,,A -2478,O=P(O)(O)CCCCP(=O)(O)O,pK1,<2,20,"I=0.1(KCl), mixed constants",E3bg,Uncertain,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Tetramethylenediphosphonic acid,serjeant,serjeant2478,,A -2478,O=P(O)(O)CCCCP(=O)(O)O,pK2,2.7,20,"I=0.1(KCl), mixed constants",E3bg,Uncertain,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Tetramethylenediphosphonic acid,serjeant,serjeant2478,,A -2478,O=P(O)(O)CCCCP(=O)(O)O,pK3,7.54,20 (assumed),"I=0.1(KCl), mixed constants",E3bg,Approximate,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Tetramethylenediphosphonic acid,serjeant,serjeant2478,,A -2478,O=P(O)(O)CCCCP(=O)(O)O,pK4,8.38,20 (assumed),"I=0.1(KCl), mixed constants",E3bg,Approximate,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Tetramethylenediphosphonic acid,serjeant,serjeant2478,,A -2478,O=P(O)(O)CCCCP(=O)(O)O,pK1,1.7,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Tetramethylenediphosphonic acid,serjeant,serjeant2478,,A -2478,O=P(O)(O)CCCCP(=O)(O)O,pK2,3.19,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Tetramethylenediphosphonic acid,serjeant,serjeant2478,,A -2478,O=P(O)(O)CCCCP(=O)(O)O,pK3,7.78,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Tetramethylenediphosphonic acid,serjeant,serjeant2478,,A -2478,O=P(O)(O)CCCCP(=O)(O)O,pK4,8.58,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Tetramethylenediphosphonic acid,serjeant,serjeant2478,,A -2481,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl,pK1,5.3,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1-chloro-1,1,3,3,3-pentafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2481,,A -2482,OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl,pK1,5.1,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1,1,1-trichloro-3,3,3-trifluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2482,,A -2483,O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F,pK1,3.9,25,Mixed constant,E3bg,Uncertain,K37,,,"2-Propanol, 1,1,1,3,3-pentafluoro-3-nitro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2483,,A -2483,O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F,pK1,3.9,25,Mixed constant,E3bg,Uncertain,D65,,,"2-Propanol, 1,1,1,3,3-pentafluoro-3-nitro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2483,,A -2485,O=c1cc(Cl)[nH]cn1,pK1,7.43,20,C=0.002,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2485,,A -2486,O=c1[nH]cc(Cl)c(=O)[nH]1,pK1,7.95,20-22,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2486,,A -2487,O=c1[nH]cc(Br)c(=O)[nH]1,pK1,8.05,20-22,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Uracil, 5-bromo",serjeant,serjeant2487,,A -2488,O=c1[nH]cc(I)c(=O)[nH]1,pK1,8.25,20-22,"I=0.05.0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-iodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Uracil, 5-iodo",serjeant,serjeant2488,,A -2489,O=c1[nH]cc(F)c(=O)[nH]1,pK1,8.00,20-22,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Uracil, 5-fluoro",serjeant,serjeant2489,,A -2489,O=c1[nH]cc(F)c(=O)[nH]1,pK1,8.04,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Uracil, 5-fluoro",serjeant,serjeant2489,,A -2489,O=c1[nH]cc(F)c(=O)[nH]1,pK1,8.15,,Conditions not stated,O5,Uncertain,G33,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Uracil, 5-fluoro",serjeant,serjeant2489,,A -2490,O=c1cc[nH]c(=S)[nH]1,pK1,7.96,25,C=0.001,E3bg,Approximate,J17,,- Other values (V.uncert.) quoted at 35deg and 45deg in G2,"pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,2-Thiouracil,serjeant,serjeant2490,,A -2490,O=c1cc[nH]c(=S)[nH]1,pK1,7.74,25,I=0.16,E3bg,Approximate,C48,,- Other values (V.uncert.) quoted at 35deg and 45deg in G2,"pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,2-Thiouracil,serjeant,serjeant2490,,A -2490,O=c1cc[nH]c(=S)[nH]1,pK1,7.52,25,"C=0.0001, mixed constant",O5,Uncertain,G2,,- Other values (V.uncert.) quoted at 35deg and 45deg in G2,"pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,2-Thiouracil,serjeant,serjeant2490,,A -2491,O=c1cc(S)[nH]cn1,pK1,4.33,20,C=0.005,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2491,,A -2491,O=c1cc(S)[nH]cn1,pK2,10.52,20 (assumed),C=0.005,E3bg,Uncertain,B130,,,"pyrimidin-4(1H)-one, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2491,,A -2493,O=c1[nH]cc(S)c(=O)[nH]1,pK1,5.3,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Uracil, 5-mercapto",serjeant,serjeant2493,,A -2493,O=c1[nH]cc(S)c(=O)[nH]1,pK2,10.6,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Uracil, 5-mercapto",serjeant,serjeant2493,,A -2493,O=c1[nH]cc(S)c(=O)[nH]1,pK3,>13,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Uracil, 5-mercapto",serjeant,serjeant2493,,A -2495,O=C1CC(=O)NC(=[Se])N1,pK1,3.74,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4-(1H)-one, 2,3-dihydro-6-hydroxy-2-selenoxo-","['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,2-Selenobarbituric acid,serjeant,serjeant2495,,A -2496,O=c1cc(S(=O)(=O)O)[nH]c(=O)[nH]1,pK1,7.26,25,C=0.005,E3bg,Approximate,G45,,,"pyrimidine-4-sulfonic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Uracil, 6-sulfo",serjeant,serjeant2496,,A -2497,Cn1ncc(=S)[nH]c1=O,pK1,6.25,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-2-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2497,,A -2498,Cn1c(=S)cn[nH]c1=O,pK1,8.57,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-4-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2498,,A -2499,CSc1cn[nH]c(=O)n1,pK1,9.18,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2499,,A -2500,Cn1ncc(=O)[nH]c1=S,pK1,6.24,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-2-methyl-3-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2500,,A -2501,Cn1c(=O)cn[nH]c1=S,pK1,8.12,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-4-methyl-3-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2501,,A -2502,Cc1n[nH]c(=S)[nH]c1=O,pK1,6.47,25,C=0.001,E3bg,Approximate,J17,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2502,,A -2502,Cc1n[nH]c(=S)[nH]c1=O,pK1,6.39,25,C=0.005,E3bg,Uncertain,K9,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2502,,A -2503,CSc1nc(=O)cn[nH]1,pK1,-1.17,not_stated,C=0.001,O6,Uncertain,B137,,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2503,,A -2503,CSc1nc(=O)cn[nH]1,pK2,5.92,not_stated,"C=0.001, I=0.01, mixed constant",O5,Uncertain,B137,,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2503,,A -2503,CSc1nc(=O)cn[nH]1,pK2,5.94,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2503,,A -2504,OB(O)c1cccs1,pK1,8.11,25,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.24,0.2,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.21,5,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.18,10,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.15,15,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.13,20,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.09,30,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.08,35,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.07,40,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.06,45,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2504,OB(O)c1cccs1,pK1,8.06,50,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2504,,A -2505,OB(O)c1ccsc1,pK1,8.77,25,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.91,0.2,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.88,5,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.85,10,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.82,15,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.80,20,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.74,30,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.71,35,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.69,40,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.68,45,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2505,OB(O)c1ccsc1,pK1,8.67,50,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2505,,A -2506,O=C1NC(C(=O)O)CS1,pK1,3.32,22,Mixed constant,E3bg,Approximate,M17,,,"thiazolidine-4-carboxylic acid, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2506,,A -2507,NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1,pK1,5.43,25,C=0.005,E3bg,Approximate,G45,,,"pyrimidine-4-sulfonamide, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2507,,A -2508,CCc1nc(=O)s[nH]1,pK1,6.89,25,"C=0.01, mixed constant",E3bg,Approximate,G30,,,"1,2,4-Thiadiazol-5(2H)-one, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2508,,A -2509,CC(=NO)C(=O)CCl,pK1,8.8,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 1-chloro-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2509,,A -2510,CC(=NO)C(=O)CBr,pK1,8.75,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 1-bromo-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2510,,A -2511,CC(=NO)C(=O)CI,pK1,8.78,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-1-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2511,,A -2512,NC1=NC(C(=O)O)CS1,pK1,2.03,25,"C=0.03, mixed constant",E3bg,Uncertain,G7,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2512,,A -2512,NC1=NC(C(=O)O)CS1,pK2,8.48,25 (assumed),"C=0.03, mixed constant",E3bg,Approximate,G7,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2512,,A -2512,NC1=NC(C(=O)O)CS1,pK1,2.93,22,Mixed constants,E3bg,Approximate,M17,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2512,,A -2512,NC1=NC(C(=O)O)CS1,pK2,8.36,22,Mixed constants,E3bg,Approximate,M17,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2512,,A -2515,CC(Cl)(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK1,2.32,20,,O5,Approximate,T58a,,,"butane, 2-chloro-2,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2515,,A -2516,CSC(=S)NCC(=O)O,pK1,3.19,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"5-Thia-3-azahexanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2516,,A -2517,CC(=O)NCCS,pK1,9.92,25,C=0.00015 Heat of ionization=6.26 kcal/mol,O5,Approximate,I20,,,"acetamide, N-(2-mercaptoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2517,,A -2524,CCOP(=S)(S)OCC,pK1,1.62,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Very uncertain,K5,,,"O,O-Diethyl S-hydrogen phosphorodithioate","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant2524,,A -2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,pK1,1.73,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2528,,A -2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,pK2,2.00,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2528,,A -2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,pK3,5.01,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2528,,A -2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,pK4,6.37,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2528,,A -2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,pK5,10.80,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2528,,A -2529,NCCCCP(=O)(O)O,pK1,2.55,not_stated,C=0.02,E3bg,Uncertain,C38,,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2529,,A -2529,NCCCCP(=O)(O)O,pK2,7.55,not_stated,C=0.02,E3bg,Uncertain,C38,,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2529,,A -2529,NCCCCP(=O)(O)O,pK3,10.9,not_stated,C=0.02,E3bg,Uncertain,C38,,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2529,,A -2530,CCN(CP(=O)(O)O)CP(=O)(O)O,pK3,<2,25,"I=1(KNO3), concentration constants",E3bg,Approximate,C18,,,"2-Azapropane-1,3-diphosphonic acid, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Iminodi(methylphosphonic acid) N-ethyl-,serjeant,serjeant2530,,A -2530,CCN(CP(=O)(O)O)CP(=O)(O)O,pK4,4.7,25,"I=1(KNO3), concentration constants",E3bg,Approximate,C18,,,"2-Azapropane-1,3-diphosphonic acid, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Iminodi(methylphosphonic acid) N-ethyl-,serjeant,serjeant2530,,A -2530,CCN(CP(=O)(O)O)CP(=O)(O)O,pK5,5.92,25,"I=1(KNO3), concentration constants",E3bg,Approximate,C18,,,"2-Azapropane-1,3-diphosphonic acid, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Iminodi(methylphosphonic acid) N-ethyl-,serjeant,serjeant2530,,A -2532,C1=CCC=C1,pK1,15,,,O5,Uncertain,W10a,,,Cyclopentadiene,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2532,,A -2533,O=c1c(O)c(O)c(=O)c1=O,pK1,0.89,20,"I=1.0, mixed constant",O5,Approximate,A2,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Croconic acid,serjeant,serjeant2533,,A -2533,O=c1c(O)c(O)c(=O)c1=O,pK2,3.06,20 (assumed),"I=0.2 (KCl), mixed constant",E3bg,Approximate,A2,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Croconic acid,serjeant,serjeant2533,,A -2533,O=c1c(O)c(O)c(=O)c1=O,pK1,0.32,25,"I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Croconic acid,serjeant,serjeant2533,,A -2533,O=c1c(O)c(O)c(=O)c1=O,pK2,1.51,25,"I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Croconic acid,serjeant,serjeant2533,,A -2533,O=c1c(O)c(O)c(=O)c1=O,pK1,0.6,25 (assumed),I=0.1(NaCl),E3bg,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Croconic acid,serjeant,serjeant2533,,A -2533,O=c1c(O)c(O)c(=O)c1=O,pK2,1.8,25 (assumed),I=0.1(NaCl),E3bg,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Croconic acid,serjeant,serjeant2533,,A -2535,O=C1C=CC(=O)C1,pK1,10.5,not stated,1% methanol,E3bg,Uncertain,G46,,,"4-Cyclopentene-1,3-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2535,,A -2536,C#CC=CC(=O)O,pK(trans),3.75,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Penten-4-ynoic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2536,,A -2537,O=C(O)c1ccco1,pK1,3.16,25,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,2-Furoic acid,serjeant,serjeant2537,,A -2537,O=C(O)c1ccco1,pK1,3.2,30,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,2-Furoic acid,serjeant,serjeant2537,,A -2537,O=C(O)c1ccco1,pK1,3.22,35,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,2-Furoic acid,serjeant,serjeant2537,,A -2537,O=C(O)c1ccco1,pK1,3.24,40,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,2-Furoic acid,serjeant,serjeant2537,,A -2537,O=C(O)c1ccco1,pK1,3.224,10,C=0.005,C1,Approximate,K35,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,2-Furoic acid,serjeant,serjeant2537,,A -2537,O=C(O)c1ccco1,pK1,3.272,25,C=0.005,C1,Approximate,K35,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,2-Furoic acid,serjeant,serjeant2537,,A -2537,O=C(O)c1ccco1,pK1,3.321,44,C=0.005,C1,Approximate,K35,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,2-Furoic acid,serjeant,serjeant2537,,A -2537,O=C(O)c1ccco1,pK1,2.98,25,"I=0.1(NaClO4), concentration constant",E3ag,Uncertain,R45,,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,2-Furoic acid,serjeant,serjeant2537,,A -2537,O=C(O)c1ccco1,pK1,3.2,25 (assumed),"I=0.1(NaClO4), concentration constant",E3ag,Uncertain,R45,,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,2-Furoic acid,serjeant,serjeant2537,,A -2538,O=c1ccocc1O,pK1(CO),-1.28,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6.0,Pyromeconic acid,serjeant,serjeant2538,,A -2538,O=c1ccocc1O,pK2(OH),7.99,25,I=0.50 to 0.01(NaCl),E3bg,Approximate,R4,,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6.0,Pyromeconic acid,serjeant,serjeant2538,,A -2538,O=c1ccocc1O,pK2,7.91,24,I=0.13,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6.0,Pyromeconic acid,serjeant,serjeant2538,,A -2539,O=c1c(O)cocc1O,pK1,7.68,24,I=0.12,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2539,,A -2539,O=c1c(O)cocc1O,pK2,10.54,24,I=0.13,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2539,,A -2540,c1ncc2[nH]cnc2n1,pK2(-NH),8.98,20,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2540,,A -2540,c1ncc2[nH]cnc2n1,pK1,8.72,30,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2540,,A -2540,c1ncc2[nH]cnc2n1,pK1,8.5,40,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2540,,A -2540,c1ncc2[nH]cnc2n1,pK1,8.35,50,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2540,,A -2542,O=C1CCC=C1O,pK1,9.14,20,100% enol form,E3bh,Approximate,S52,,,"2-Cyclopentenone, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2542,,A -2543,OCc1ccco1,pK1,9.55,,,C1,,B22,,,"methanol, 2-furyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Furfuryl alcohol,serjeant,serjeant2543,,A -2544,CCC#CC(=O)O,pK1,2.61,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Pentynoic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2544,,A -2545,CC#CCC(=O)O,pK1,3.59,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,3-Pentynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2545,,A -2546,C#CCCC(=O)O,pK1,4.2,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,4-Pentynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2546,,A -2547,CC1=C(O)C(=O)OC1,pK1,7.77,20,100% enol,E3bh,Approximate,S52,,,"furan-2(5H)-one, 3-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2547,,A -2548,CC1=C(O)COC1=O,pK1,4.15,25,Conditions not stated,C,Reliable,B49,,,"furan-2(5H)-one, 4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Tetronic acid 3-methyl,serjeant,serjeant2548,,A -2548,CC1=C(O)COC1=O,pK1,3.6,,Conditions not stated,,Uncertain,C45,,,"furan-2(5H)-one, 4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Tetronic acid 3-methyl,serjeant,serjeant2548,,A -2549,CC(=O)/C=C/C(=O)O,pK1,3.24,25,,,Uncertain,S11,,,"2-Pentenoic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2549,,A -2550,C=C(CC(=O)O)C(=O)O,pK1,3.629,25,"I=1.0(NaClO4) values extrapolated to C=0, concentration constants -*Reference E3bg salt half cell Ag;AgCl I NaCl (C=0.01), NaClO4(C=0.99)|| bridge:- 1.00M NaClO4","E3bg, R3d",Reliable,S31,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK2,4.998,25,"I=1.0(NaClO4) values extrapolated to C=0, concentration constants -*Reference E3bg salt half cell Ag;AgCl I NaCl (C=0.01), NaClO4(C=0.99)|| bridge:- 1.00M NaClO4","E3bg, R3d",Reliable,S31,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK1,3.61,31,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,R11,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK2,5.08,31,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,R11,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK1,3.68,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK2,5.14,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK1,4.05,10,"I=0.1(NaClO4), concentration constants","E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK2,5.40,10,"I=0.1(NaClO4), concentration constants","E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK1,3.95,18,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK2,5.54,18,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK1,3.92,28.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK2,5.73,28.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK1,3.87,36.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2550,C=C(CC(=O)O)C(=O)O,pK2,5.82,36.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Itaconic acid,serjeant,serjeant2550,,A -2551,C/C(=C/C(=O)O)C(=O)O,pK1(cis),2.2,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,Y12,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Citraconic acid,serjeant,serjeant2551,,A -2551,C/C(=C/C(=O)O)C(=O)O,pK2(cis),5.6,25 (assumed),"I=0.1(NaClO4), concentration constant",E3bg,Approximate,Y12,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Citraconic acid,serjeant,serjeant2551,,A -2551,C/C(=C/C(=O)O)C(=O)O,pK1(cis),2.8,20,pk1 was corrected for the acid - anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Citraconic acid,serjeant,serjeant2551,,A -2551,C/C(=C/C(=O)O)C(=O)O,pK2(cis),6.1,20,pk1 was corrected for the acid - anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Citraconic acid,serjeant,serjeant2551,,A -2551,C/C(=C/C(=O)O)C(=O)O,pK1(cis),2.55,30,pk1 was corrected for the acid - anhydride equilibrium,O5,Uncertain,S60,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Citraconic acid,serjeant,serjeant2551,,A -2551,C/C(=C/C(=O)O)C(=O)O,pK2(cis),6.30,30,pk1 was corrected for the acid - anhydride equilibrium,O5,Uncertain,S60,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Citraconic acid,serjeant,serjeant2551,,A -2552,O=C(O)C1CC1C(=O)O,pK1(cis),3.56,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2552,,A -2552,O=C(O)C1CC1C(=O)O,pK2(cis),6.65,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2552,,A -2552,O=C(O)C1CC1C(=O)O,pK1(trans),3.80,20 (assumed),,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2552,,A -2552,O=C(O)C1CC1C(=O)O,pK2(trans),5.08,20 (assumed),,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2552,,A -2554,Cn1cnc2nn[nH]c2c1=N,pK1,3.25,20,"C=0.0001, I=0.01, mixed constants",O5,Approximate,A21,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-imine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2554,,A -2554,Cn1cnc2nn[nH]c2c1=N,pK2,9.12,20,"C=0.0001, I=0.01, mixed constants",O5,Approximate,A21,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-imine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2554,,A -2555,O=C1CCCC1,pK(enol),11.8,25,,KIN,Uncertain,B55,,,Cyclopentanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2555,,A -2555,O=C1CCCC1,pK(keto),16.7,25,,KIN,Uncertain,B55,,,Cyclopentanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2555,,A -2556,CC(C)=CC(=O)O,pK1,5.12,25,C=0.01,E3bg,Approximate,B112,,,"2-Butenoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2556,,A -2557,CC1CC1C(=O)O,pK(cis),5.02,25,,E3bg,Approximate,M12,,,"cyclopropanecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2557,,A -2557,CC1CC1C(=O)O,pK(trans),5.00,25,,E3bg,Approximate,M12,,,"cyclopropanecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2557,,A -2558,CC(=O)CC(C)=O,pK1,9.1,10,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,9.02,20,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,8.94,30,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,8.86,40,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,9.09,15,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,9.03,25,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,8.97,35,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,8.91,45,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,9.17,5,"C=0.00005, 0.5-1.0% ethanol, mixed constant",O5,Approximate,C4,,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,9.01,25,"C=0.00005, 0.5-1.0% ethanol, mixed constant",,,C5,,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,8.89,45,"C=0.00005, 0.5-1.0% ethanol, mixed constant",,,C5,,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK(enol),8.24,25,Calculated using absorbance data,,Uncertain,C5,,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK(keto),8.93,25,Calculated using absorbance data,,Uncertain,C5,,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,8.76,20,I=0.03,E3bg,Approximate,B47,,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,8.78,30,I=0.03,O2,Approximate,B47,,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,8.84,20,"C=0.00002, I=0.1(NaClO4)",O5,Approximate,K49,,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2558,CC(=O)CC(C)=O,pK1,8.88,25,"I=1.0(KCl), concentration constant",E3bg,Approximate,S20,,- Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetylacetone,serjeant,serjeant2558,,A -2560,CC(C=O)CC(=O)O,pK1,5.02,,,E,,P68,,,"butanoic acid, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2560,,A -2561,COC(=O)CC(C)=O,pK1,10.72,20.8,,E3bg,Uncertain,R53,,,Methyl 3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2561,,A -2562,CC(=O)CCC(=O)O,pK1,4.6,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2562,,A -2563,CCOC(=O)CC(=O)O,pK1,3.23,7,Mixed constant,E3bg,Uncertain,L33,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ethyl hydrogen malonate,serjeant,serjeant2563,,A -2563,CCOC(=O)CC(=O)O,pK1,3.25,25,Mixed constant,E3bg,Uncertain,L33,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ethyl hydrogen malonate,serjeant,serjeant2563,,A -2563,CCOC(=O)CC(=O)O,pK1,3.31,37,Mixed constant,E3bg,Uncertain,L33,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ethyl hydrogen malonate,serjeant,serjeant2563,,A -2563,CCOC(=O)CC(=O)O,pK(H2O),3.45,25,Mixed constant,E3bg,Approximate,G23,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ethyl hydrogen malonate,serjeant,serjeant2563,,A -2563,CCOC(=O)CC(=O)O,pK(D2O),3.90,25,Mixed constant,E3bg,Approximate,G23,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ethyl hydrogen malonate,serjeant,serjeant2563,,A -2564,CC(CC(=O)O)C(=O)O,pK1,3.88,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2564,,A -2564,CC(CC(=O)O)C(=O)O,pK2,5.35,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2564,,A -2564,CC(CC(=O)O)C(=O)O,pK1,4.0,25 (assumed),I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2564,,A -2564,CC(CC(=O)O)C(=O)O,pK2,5.79,25 (assumed),I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2564,,A -2565,O=C(O)CCCC(=O)O,pK1,4.35,25,"C=0.005, I=0.005","O3, R3d",Approximate,J19,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2565,O=C(O)CCCC(=O)O,pK2,5.40,25,"C=0.005, I=0.005","O3, R3d",Approximate,J19,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2565,O=C(O)CCCC(=O)O,pK1,4.30,20,C=0.005,"E3bg, R3a",Approximate,D43,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2565,O=C(O)CCCC(=O)O,pK2,5.65,20,C=0.005,"E3bg, R3a",Approximate,D43,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2565,O=C(O)CCCC(=O)O,pK1,4.42,25,C=0.00125,"E3bg, R3c",Approximate,B146,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2565,O=C(O)CCCC(=O)O,pK2,5.44,25,C=0.00125,"E3bg, R3c",Approximate,B146,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2565,O=C(O)CCCC(=O)O,pK1,4.14,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2565,O=C(O)CCCC(=O)O,pK2,5.01,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2565,O=C(O)CCCC(=O)O,pK1,4.09,25,"C=0.02, I=0.5(LiClO4)",E3bg,Approximate,D33,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2565,O=C(O)CCCC(=O)O,pK2,4.84,25,"C=0.02, I=0.5(LiClO4)",E3bg,Approximate,D33,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Glutaric acid,serjeant,serjeant2565,,A -2566,CC(C)(C(=O)O)C(=O)O,pK2,5.44,25,I=mixed constant,E3bg,Approximate,S18,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2566,,A -2566,CC(C)(C(=O)O)C(=O)O,pK1,3.03,25,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2566,,A -2566,CC(C)(C(=O)O)C(=O)O,pK2,5.73,25,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2566,,A -2566,CC(C)(C(=O)O)C(=O)O,pK1,3.06,37,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2566,,A -2566,CC(C)(C(=O)O)C(=O)O,pK2,5.80,37,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2566,,A -2567,CCC(C(=O)O)C(=O)O,pK1,2.96,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2567,,A -2567,CCC(C(=O)O)C(=O)O,pK2,5.81,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2567,,A -2567,CCC(C(=O)O)C(=O)O,pK1(D2O),3.46,62,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2567,,A -2567,CCC(C(=O)O)C(=O)O,pK2(D2O),6.28,62,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2567,,A -2567,CCC(C(=O)O)C(=O)O,pK1,2.99,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2567,,A -2567,CCC(C(=O)O)C(=O)O,pK2,5.83,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2567,,A -2568,CC(OCC(=O)O)C(=O)O,pK1,3.03,25,,E3ag,Approximate,S92,,,"3-Oxapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2568,,A -2568,CC(OCC(=O)O)C(=O)O,pK2,4.58,25,,E3ag,Approximate,S92,,,"3-Oxapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2568,,A -2569,O=C(O)C(O)C(O)C(O)C(=O)O,pK1,3.08,20,"C=0.005, concentration constants",E3bg,Uncertain,D13,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Xylotrihydroxyglutaric acid,serjeant,serjeant2569,,A -2569,O=C(O)C(O)C(O)C(O)C(=O)O,pK2,4.21,20,"C=0.005, concentration constants",E3bg,Uncertain,D13,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Xylotrihydroxyglutaric acid,serjeant,serjeant2569,,A -2569,O=C(O)C(O)C(O)C(O)C(=O)O,pK1,3.29,25,"C=0.005, concentration constants",,,G47,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Xylotrihydroxyglutaric acid,serjeant,serjeant2569,,A -2569,O=C(O)C(O)C(O)C(O)C(=O)O,pK2,4.52,25,"C=0.005, concentration constants",,,G47,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Xylotrihydroxyglutaric acid,serjeant,serjeant2569,,A -2569,O=C(O)C(O)C(O)C(O)C(=O)O,pK1,3.07,23-25,"C=0.005, I=0.2(KCl)","E3bg, R3d",Uncertain,D15,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Xylotrihydroxyglutaric acid,serjeant,serjeant2569,,A -2569,O=C(O)C(O)C(O)C(O)C(=O)O,pK2,3.94,23-25,"C=0.005, I=0.2(KCl)","E3bg, R3d",Uncertain,D15,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Xylotrihydroxyglutaric acid,serjeant,serjeant2569,,A -2571,CCC(C)C(=O)O,pK1,4.761,25,,E3bg,Approximate,C54,,,"butanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2571,,A -2572,CCCCC(=O)O,pK1,4.763,10,,E3bg,Approximate,C54,,,Pentanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2572,,A -2572,CCCCC(=O)O,pK1,4.861,40,,E3bg,Approximate,C54,,,Pentanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2572,,A -2572,CCCCC(=O)O,pK1,4.8,25,,E3bg,Uncertain,C57,,,Pentanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2572,,A -2573,CC(C)(C)C(=O)O,pK1,5.04,25,"C=0.004-0.01, mixed constant",C1,Approximate,S120,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pivalic acid,serjeant,serjeant2573,,A -2573,CC(C)(C)C(=O)O,pK1,5.032,25,"C=0.004-0.01, mixed constant",E3bg,Approximate,W29,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pivalic acid,serjeant,serjeant2573,,A -2573,CC(C)(C)C(=O)O,pK(D2O),5.03,25,I<0.07,O3,Approximate,B51,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pivalic acid,serjeant,serjeant2573,,A -2573,CC(C)(C)C(=O)O,pK(D2O),5.52,25 (assumed),Based on for acetic acid in pK=5.28,O3,Approximate,B51,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pivalic acid,serjeant,serjeant2573,,A -2573,CC(C)(C)C(=O)O,pK(d9),5.05,25,"C=0.004-0.01, mixed constant. Propanoic acid, 2,2-dimethyl-2,3-d",C1,Approximate,S120,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pivalic acid,serjeant,serjeant2573,,A -2574,CCC(C)(O)C(=O)O,pK1,3.73,25,"I=0.1(KNO3) extrapolated to C=0, concentration constant. -Variation of Kc with C given by K_C=(1.86-2.4c)x10^-4 up to C=0.03 at I=0.1",E3bg,Approximate,P76,,,"butanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2574,,A -2575,CCCC(O)C(=O)O,pK1,3.59,25,"I=1.0(NaClO4), extrapolated to C=0, concentration constant",E3bg,Approximate,G35,,,"pentanoic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2575,,A -2576,CC(CO)(CO)C(=O)O,pK1,4.39,25,I=0.1(NaClO4),E3ag,Uncertain,R47,,,"propanoic acid, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2576,,A -2576,CC(CO)(CO)C(=O)O,pK1,4.61,25 (assumed),I=0.1(NaClO4),E3ag,Uncertain,R47,,,"propanoic acid, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2576,,A -2577,O=CC[C@H](O)[C@H](O)CO,pK1,12.98,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant2577,,A -2577,O=CC[C@H](O)[C@H](O)CO,pK1,12.61,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant2577,,A -2577,O=CC[C@H](O)[C@H](O)CO,pK1,12.67,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant2577,,A -2582,OCC(CO)(CO)CO,pK1,14.1,,,C3,,L63,,,"1,3-Propanediol, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pentaerythritol,serjeant,serjeant2582,,A -2583,CCC(C)(C)S,pK1,11.3,25,1% ethanol,O5,Uncertain,K57,,,"1-Propanethiol, 1,1-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2583,,A -2586,O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],pK1,<1.5,25,C=0.0023,E3bg,Uncertain,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2586,,A -2586,O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],pK2,4.94,25 (assumed),C=0.0023,E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2586,,A -2588,O=c1[nH]c2cncnc2[nH]1,pK1,7.9,,Conditions not stated,O5,Uncertain,L42,,,Purin-8(7H)-one,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2588,,A -2588,O=c1[nH]c2cncnc2[nH]1,pK2,13.5,,Conditions not stated,O5,Uncertain,L42,,,Purin-8(7H)-one,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2588,,A -2590,COC(=O)C(C#N)C#N,pK1,-2.8,25,,O6,Uncertain,B118,Thermodynamic quantities are also given,,"Methyl 2,2-dicyanoacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2590,,A -2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,pK1,7.53,25,Conditions not stated,E3bg,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Xanthine,serjeant,serjeant2591,,A -2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,pK2,12.36,10,Conditions not stated,CAL,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Xanthine,serjeant,serjeant2591,,A -2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,pK2,11.84,25,Conditions not stated,CAL,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Xanthine,serjeant,serjeant2591,,A -2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,pK2,11.51,40,Conditions not stated,CAL,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Xanthine,serjeant,serjeant2591,,A -2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,pK1,7.44,20,C=0.001,E3bg,Approximate,A32,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Xanthine,serjeant,serjeant2591,,A -2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,pK1,7.70,20,C=0.001,E3bg/O5,Uncertain,P55,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Xanthine,serjeant,serjeant2591,,A -2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,pK2,11.94,20,C=0.001,E3bg/O5,Uncertain,P55,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Xanthine,serjeant,serjeant2591,,A -2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,pK1,7.5,,Conditions not stated,O5,Uncertain,L39,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Xanthine,serjeant,serjeant2591,,A -2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,pK2,11.0,,Conditions not stated,O5,Uncertain,L39,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Xanthine,serjeant,serjeant2591,,A -2594,O=C(O)c1cccs1,pK1,3.49,25,C=0.01,E3bg,Approximate,O28,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2594,,A -2594,O=C(O)c1cccs1,pK1,3.53,30,C=0.01,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2594,,A -2594,O=C(O)c1cccs1,pK1,3.55,35,C=0.01,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2594,,A -2594,O=C(O)c1cccs1,pK1,3.56,40,C=0.01,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2594,,A -2594,O=C(O)c1cccs1,pK1,3.54,25,C=0.01,E3ag,Uncertain,R45,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2594,,A -2594,O=C(O)c1cccs1,pK1,3.53,25,"C=0.005, mixed constant. Value in mixed solvent also given",E3bg,Approximate,B188,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2594,,A -2594,O=C(O)c1cccs1,pK1,3.49,25,"C=0.005, mixed constant. Value in mixed solvent also given",,Uncertain,I3,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2594,,A -2597,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,pK1,5.4,not_stated,,O5,Uncertain,J13,,,"Purine-2,6,8(1H,3H,7H)-trione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",5.0,Uric acid,serjeant,serjeant2597,,A -2597,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,pK2,10.6,not_stated,,O5,Uncertain,J13,,,"Purine-2,6,8(1H,3H,7H)-trione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",5.0,Uric acid,serjeant,serjeant2597,,A -2597,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,pK1,5.75,not_stated,,O5,Uncertain,B65,,,"Purine-2,6,8(1H,3H,7H)-trione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",5.0,Uric acid,serjeant,serjeant2597,,A -2597,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,pK2,10.3,not_stated,,O5,Uncertain,B65,,,"Purine-2,6,8(1H,3H,7H)-trione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",5.0,Uric acid,serjeant,serjeant2597,,A -2598,O=C(O)c1nc[nH]c1C(=O)O,pK1,2.93,,,O,,S13,,,"4,5-Imidazoledicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2598,,A -2598,O=C(O)c1nc[nH]c1C(=O)O,pK2,8.04,,,O,,S13,,,"4,5-Imidazoledicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2598,,A -2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,pK1,2.07,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Uncertain,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Orotic acid,serjeant,serjeant2599,,A -2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,pK2,9.45,25 (assumed),"C=0.002, I=0.1(KCl), mixed constant",E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Orotic acid,serjeant,serjeant2599,,A -2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,pK1,1.8,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Uncertain,W45,Thermodynamic quantities are also given,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Orotic acid,serjeant,serjeant2599,,A -2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,pK2,9.55,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Uncertain,W45,Thermodynamic quantities are also given,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Orotic acid,serjeant,serjeant2599,,A -2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,pK1,2.4,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Orotic acid,serjeant,serjeant2599,,A -2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,pK2,9.45,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Orotic acid,serjeant,serjeant2599,,A -2600,O=C(O)c1c[nH]c(=O)[nH]c1=O,pK1,4.16,25,"C=0.002, I=0.1(KCl), mixed constants",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2600,,A -2600,O=C(O)c1c[nH]c(=O)[nH]c1=O,pK2,8.89,25,"C=0.002, I=0.1(KCl), mixed constants",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2600,,A -2601,O=C(O)c1cc([N+](=O)[O-])c[nH]1,pK1,3.37,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2601,,A -2602,O=C(O)c1ccc([N+](=O)[O-])[nH]1,pK1,3.22,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2602,,A -2605,S=c1ncnc2[nH][nH]cc1-2,pK1,-0.66,20,"C<0.001, I=0.01, mixed constant",O6,Uncertain,B134,,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2605,,A -2605,S=c1ncnc2[nH][nH]cc1-2,pK2,8.34,20,"C<0.001, I=0.01, mixed constant",O5,Uncertain,B134,,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2605,,A -2605,S=c1ncnc2[nH][nH]cc1-2,pK3,11.65,20,"C<0.001, I=0.01, mixed constant",O5,Approximate,B134,,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2605,,A -2606,[Se]=c1[nH]cnc2nc[nH]c12,pK1,7.33,,C=0.005,E3bg,Uncertain,M67,,,Purine-6(1H)-selone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2606,,A -2607,Oc1cccnc1,pK1,5.37,25,"I=0.11(KCl), mixed constant",E3bg,Approximate,E20,,,3-Pyridinol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2607,,A -2608,Cc1nn2cn[nH]c2nc1=O,pK1,5.4,25,C=0.01,E3bg,Uncertain,K9,,,"1,2,4-Triazolo[4,3-b]-1,2,4-triazin-7(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2608,,A -2609,ON=Cc1ccco1,pK(trans),11.16,25,"C=0.00005, I=0.1",O5,Approximate,T6,,,2-Furancarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2609,,A -2610,O=c1ccccn1O,pK1,-0.9,25,"In aq. H2SO4, Ho scale",O2,Uncertain,S127,,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2610,,A -2610,O=c1ccccn1O,pK2,5.98,25,"I=0.005, concentration constant",E3bg,Approximate,S127,,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2610,,A -2610,O=c1ccccn1O,pK2,5.9,,Condition not_stated,,Uncertain,S63,,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2610,,A -2611,O=c1[nH]cccc1O,pK2,8.62,25,I=0.1(NaClO4),E3bg,Approximate,G27,,,"pyridin-2(1H)-one, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2611,,A -2612,O=c1ccc(O)c[nH]1,pK1,8.51,20,C=0.005,E3bg,Approximate,A18,,,"pyridin-2(1H)-one, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2612,,A -2613,O=C(O)c1ccc[nH]1,pK1,4.39,20,"C=0.01, mixed constant",E3bg,Approximate,K26,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2613,,A -2613,O=C(O)c1ccc[nH]1,pK1,4.43,20 (assumed),"C=0.01, mixed constant",E3bg,Approximate,K26,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2613,,A -2613,O=C(O)c1ccc[nH]1,pK1,4.5,25,C=0.01,E3bg,Approximate,F43,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2613,,A -2613,O=C(O)c1ccc[nH]1,pK1,4.45,25,C=0.01,E3bg,Approximate,L73,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2613,,A -2613,O=C(O)c1ccc[nH]1,pK1,4.4,,C=0.01,E,,S55,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2613,,A -2614,O=C(O)c1cc[nH]c1,pK1,5,20,"C=0.01, mixed constant",E3bg,Approximate,K26,,,3-Pyrrolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2614,,A -2614,O=C(O)c1cc[nH]c1,pK1,5.07,,Conditions not stated,,Uncertain,R16,,,3-Pyrrolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2614,,A -2614,O=C(O)c1cc[nH]c1,pK1,4.95,,Conditions not stated,E,,S55,,,3-Pyrrolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2614,,A -2615,Nc1[nH]c(=O)cnc1C=O,pK1,6.61,20,C=0.005,E3bg,Approximate,B136,,,"2-Pyrazinecarbaldehyde, 3-amino-4,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2615,,A -2616,O=C(NO)c1cnccn1,pK1,8.1,not_stated,"C=0.04, I=0.1(KCl)",E3bg,Uncertain,H2,,,2-Pyrazinecarbohydroxamic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2616,,A -2617,O=C(NO)c1ncccn1,pK1,7.88,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,2-Pyrimidinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2617,,A -2618,CC(=O)CC(=O)C(F)(F)F,pK1,6.3,room temp.,,E3bg,Uncertain,R19,,,"2,4-Pentanedione, 1,1,1-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2618,,A -2619,O=c1cc(O)cc(O)[nH]1,pK1,4.6,20,C=0.02,E3bg,Uncertain,A36,,,"pyridin-2(1H)-one, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2619,,A -2619,O=c1cc(O)cc(O)[nH]1,pK2,9.0,20,C=0.02,E3bg,Uncertain,A36,,,"pyridin-2(1H)-one, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2619,,A -2620,Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O,pK1,2.63,25,I=mixed constant,E3bg,Approximate,T64,,,"4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Orotic acid 5-amino,serjeant,serjeant2620,,A -2620,Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O,pK2,8.72,25,I=mixed constant,E3bg,Approximate,T64,,,"4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Orotic acid 5-amino,serjeant,serjeant2620,,A -2621,Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O,pK1,7.35,25,Titrant N(Me)4OH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2621,,A -2621,Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O,pK1,7.2,20,Titrant N(Me)4OH,E3bg,Approximate,B133,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2621,,A -2622,Cn1c(=O)[nH]cc([N+](=O)[O-])c1=O,pK1,5.7,25,Titrant N(Me)4OH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2622,,A -2623,Cn1nnc2[nH]c(=O)nc(N)c21,pK1,2.94,20,C=0.000025,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2623,,A -2623,Cn1nnc2[nH]c(=O)nc(N)c21,pK2,9.04,20,C=0.00012,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2623,,A -2624,Cn1nnc2[nH]c(N)nc(=O)c21,pK1,1.58,20,C=0.000033,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2624,,A -2624,Cn1nnc2[nH]c(N)nc(=O)c21,pK2,8.25,20,C=0.000047,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2624,,A -2625,Cn1nc2[nH]c(=O)nc(N)c2n1,pK1,3.94,20,C=0.000025,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2625,,A -2625,Cn1nc2[nH]c(=O)nc(N)c2n1,pK2,9.98,20 (assumed),C=0.00012,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2625,,A -2626,Cn1nc2nc(N)[nH]c(=O)c2n1,pK1,1.86,20,C=0.000024,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2626,,A -2626,Cn1nc2nc(N)[nH]c(=O)c2n1,pK2,8.64,20 (assumed),C=0.00003,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2626,,A -2627,O=C(O)Cc1c[nH]cn1,pK2,7.22,25,I=0.16 (KCl),E3bg,Approximate,K41,,,"acetic acid, 2-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2627,,A -2628,O=C(O)Cn1cccn1,pK1,3.31,,"C=0.01 -room temp",E3bg,Uncertain,H1,,,"acetic acid, 2-(1-pyrazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2628,,A -2629,Cn1nccc1C(=O)O,pK1,3.27,,"room temp. C=0.01, 5% methanol",E3bg,Uncertain,H1,,,"5-Pyrazolecarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2629,,A -2630,Cc1cc(C(=O)O)[nH]n1,pK1,3.79,,room temp. C=0.01,E3bg,Uncertain,H1,,,"5-Pyrazolecarboxylic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2630,,A -2631,Cn1ccc(=O)[nH]c1=O,pK1,9.72,25,C=0.001,E3bg,Approximate,G62,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2631,,A -2631,Cn1ccc(=O)[nH]c1=O,pK1,9.77,25,C=0.001,O5,Approximate,N8,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2631,,A -2631,Cn1ccc(=O)[nH]c1=O,pK1,9.43,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2631,,A -2632,Cn1c(=O)cc[nH]c1=O,pK1,9.35,25,C=0.001,E3bg,Approximate,G62,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2632,,A -2632,Cn1c(=O)cc[nH]c1=O,pK1,10,25,C=0.001,O5,Approximate,N8,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2632,,A -2632,Cn1c(=O)cc[nH]c1=O,pK1,9.85,25,Titrant,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2632,,A -2633,Cc1c[nH]c(=O)[nH]c1=O,pK1,9.82,,Conditions not stated,O5,Uncertain,G33,,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thymine,serjeant,serjeant2633,,A -2633,Cc1c[nH]c(=O)[nH]c1=O,pK1,9.9,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thymine,serjeant,serjeant2633,,A -2633,Cc1c[nH]c(=O)[nH]c1=O,pK1,8.89,20,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thymine,serjeant,serjeant2633,,A -2633,Cc1c[nH]c(=O)[nH]c1=O,pK1,9.1,30,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thymine,serjeant,serjeant2633,,A -2633,Cc1c[nH]c(=O)[nH]c1=O,pK1,9.55,40,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thymine,serjeant,serjeant2633,,A -2633,Cc1c[nH]c(=O)[nH]c1=O,pK1,9.34,50,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Thymine,serjeant,serjeant2633,,A -2634,Cc1cc(=O)[nH]c(=O)[nH]1,pK1,9.68,25,Titrant (CH3) NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2634,,A -2635,O=C1C(=NO)CCC1=NO,pK1,7.95,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"cyclopentanone, 2,5-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2635,,A -2636,O=c1[nH]cc(CO)c(=O)[nH]1,pK1,9.4,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2636,,A -2637,Cn1c(O)cc(=O)[nH]c1=O,pK1,4.2,,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2637,,A -2637,Cn1c(O)cc(=O)[nH]c1=O,pK2,12.8,,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2637,,A -2638,Cc1c(O)[nH]c(=O)[nH]c1=O,pK1,4.4,25,,E3bg,Approximate,M80,Thermodynamic quantities are also given,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2638,,A -2639,NC(=O)Nc1[nH]cnc1C(=O)O,pK1,2.0,,Conditions not stated,O5,Uncertain,R1,,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2639,,A -2639,NC(=O)Nc1[nH]cnc1C(=O)O,pK2,4.9,,Conditions not stated,O5,Uncertain,R1,,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2639,,A -2639,NC(=O)Nc1[nH]cnc1C(=O)O,pK3,12.2,,Conditions not stated,O5,Uncertain,R1,,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2639,,A -2640,NC(C(=O)O)c1cc(=O)[nH]o1,pK1,2,,Conditions not stated,O2,Uncertain,T2,,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Ibotenic acid,serjeant,serjeant2640,,A -2640,NC(C(=O)O)c1cc(=O)[nH]o1,pK2,5.1,,Conditions not stated,O2,Uncertain,T2,,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Ibotenic acid,serjeant,serjeant2640,,A -2640,NC(C(=O)O)c1cc(=O)[nH]o1,pK3,8.2,,Conditions not stated,O2,Uncertain,T2,,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Ibotenic acid,serjeant,serjeant2640,,A -2641,Cn1ccc(=S)[nH]c1=S,pK1,7.47,20,C=0.0005,O5,Approximate,B130,,,"pyrimidine-2,4(1H,3H)-dithione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiouracil, 1-methyl",serjeant,serjeant2641,,A -2642,CNc1cc[nH]c(=O)n1,pK1,4.40,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Cytosine, N-methyl",serjeant,serjeant2642,,A -2642,CNc1cc[nH]c(=O)n1,pK2,12.7,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Cytosine, N-methyl",serjeant,serjeant2642,,A -2643,Cc1o[nH]c(=O)c1C,pK1,6.1,20,,E3bg,Uncertain,B110,,,"isoxazol-3(2H)-one, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2643,,A -2644,CC(C)(C#N)C(=O)O,pK1,2.422,25,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2644,,A -2644,CC(C)(C#N)C(=O)O,pK1,2.342,5,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2644,,A -2644,CC(C)(C#N)C(=O)O,pK1,2.360,10,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2644,,A -2644,CC(C)(C#N)C(=O)O,pK1,2.379,15,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2644,,A -2644,CC(C)(C#N)C(=O)O,pK1,2.400,20,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2644,,A -2644,CC(C)(C#N)C(=O)O,pK1,2.446,30,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2644,,A -2644,CC(C)(C#N)C(=O)O,pK1,2.471,35,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2644,,A -2644,CC(C)(C#N)C(=O)O,pK1,2.498,40,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2644,,A -2644,CC(C)(C#N)C(=O)O,pK1,2.525,45,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2644,,A -2645,CN1CC(=O)CC1=O,pK1,7.05,,Conditions not stated,O5,Uncertain,M109,,,"pyrrolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2645,,A -2646,CC1NC(=O)CC1=O,pK1,6.42,,Conditions not stated,O5,Uncertain,M109,,,"pyrrolidine-2,4-dione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2646,,A -2647,Nc1nc(=O)[nH]cc1CO,pK1,4.32,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Cytosine, 5-hydroxymethyl",serjeant,serjeant2647,,A -2647,Nc1nc(=O)[nH]cc1CO,pK2,13,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Cytosine, 5-hydroxymethyl",serjeant,serjeant2647,,A -2648,Cn1ccc(NO)nc1=O,pK1,2.9,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2648,,A -2648,Cn1ccc(NO)nc1=O,pK2,10.4,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2648,,A -2649,Cc1c[nH]c(=O)nc1NO,pK1,2.8,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2649,,A -2650,Cc1nn(C)c(=O)[nH]c1=O,pK1,7.49,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2650,,A -2651,Cc1n[nH]c(=O)n(C)c1=O,pK1,10.1,25,Titrant (CH3)4NOH,E3bg,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2651,,A -2652,CCn1ncc(=O)[nH]c1=O,pK1,7.07,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2652,,A -2653,CCn1c(=O)cn[nH]c1=O,pK1,9.59,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2653,,A -2654,CCc1n[nH]c(=O)[nH]c1=O,pK1,7.47,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2654,,A -2656,CC1(C)OC(=O)NC1=O,pK1,6.2,,Conditions not stated,O5,Uncertain,B189,,,"oxazolidine-2,4-dione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2656,,A -2657,CC(=O)C(=NO)C(C)=O,pK1,7.5,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2,4-Pentanedione, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2657,,A -2657,CC(=O)C(=NO)C(C)=O,pK1,7.38,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2,4-Pentanedione, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2657,,A -2658,O=C1CCCC(=O)N1O,pK1,7.6,,Conditions not stated,E3bg,Uncertain,A50,,,"2,6-Piperidinedione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2658,,A -2659,Cc1c(O)nc(O)n1C(N)=O,pK1,7,not_stated,I=0.1,O5,Uncertain,S110,,,"1-Imidazolecarboxamide, 2,4-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2659,,A -2660,O=c1nc(NO)c(CO)c[nH]1,pK1,2.2,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2660,,A -2661,CC(C#N)CC([N+](=O)[O-])[N+](=O)[O-],pK1,3.27,20,,O5,Approximate,T58a,,,"butanenitrile, 2-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2661,,A -2662,NC(=O)n1c(O)nc(O)c1CO,pK1,6.9,not_stated,I=0.1,O5,Uncertain,S110,,,"1-Imidazolecarboxamide, 2,4-dihydroxy-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2662,,A -2663,N#CCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.34,20,,O5,Approximate,T58a,,,"pentanenitrile, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2663,,A -2664,Cc1nn(C)c(N)nc1=O,pK1,1.9,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(2H)-one, 3-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2664,,A -2665,CNc1nc(=O)c(C)n[nH]1,pK1,2.07,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(2H)-one, 6-methyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2665,,A -2666,Cc1nnc(N)n(C)c1=O,pK1,4.52,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(4H)-one, 3-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2666,,A -2667,O/N=C1/CCC/C1=N/O,pK1,10.1,20,I=0.2(NaNO3),E,,M46,,,"1,2-Cyclopentanedione dioxime","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant2667,,A -2668,CC1(CCC(=O)O)N=N1,pK1,4.4,25,,E3bg,Uncertain,C57,,,"propanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Pentanoic acid, 4,4-(NN')azo",serjeant,serjeant2668,,A -2669,CN1CCC(=O)NC1=O,pK1,11.9,,Conditions not stated,O5,Uncertain,J6,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2669,,A -2670,CC1CNC(=O)NC1=O,pK1,11.87,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2670,,A -2671,CC1CC(=O)NC(=O)N1,pK1,11.7,,Conditions not stated,O5,Uncertain,J6,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2671,,A -2671,CC1CC(=O)NC(=O)N1,pK1,11.6,,Conditions not stated,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2671,,A -2672,CONC1NC(=O)Nc2nn[nH]c21,pK1,1.45,20,,O5,Approximate,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2672,,A -2672,CONC1NC(=O)Nc2nn[nH]c21,pK2,6.48,20,,O5,Approximate,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2672,,A -2674,CCSC(=S)SCC(=O)O,pK1,2.91,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3,5-Dithiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2674,,A -2674,CCSC(=S)SCC(=O)O,pK1,2.97,25 (assumed),"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3,5-Dithiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2674,,A -2675,CCOC(=S)SCC(=O)O,pK1,3.09,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"5-Oxa-3-thiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2675,,A -2675,CCOC(=S)SCC(=O)O,pK1,3.07,25 (assumed),"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"5-Oxa-3-thiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2675,,A -2676,CC=CCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.26,20,,O5,Approximate,T58a,,,"2-pentene, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2676,,A -2677,O=C(O)CCSCC(=O)O,pK1,3.64,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,3-Thiahexanedioic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2677,,A -2677,O=C(O)CCSCC(=O)O,pK2,4.70,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,3-Thiahexanedioic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2677,,A -2678,CC(SCC(=O)O)C(=O)O,pK1,3.38,25+0.5,"C<0.001 -Microconstants are calculated from data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2678,,A -2678,CC(SCC(=O)O)C(=O)O,pK2,4.45,25+0.5,"C<0.001 -Microconstants are calculated from data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2678,,A -2679,O=C(O)CSCSCC(=O)O,pK1,3.37,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2679,,A -2679,O=C(O)CSCSCC(=O)O,pK2,4.19,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2679,,A -2679,O=C(O)CSCSCC(=O)O,pK1,3.27,,I=0.3,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2679,,A -2679,O=C(O)CSCSCC(=O)O,pK1,3.30,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2679,,A -2679,O=C(O)CSCSCC(=O)O,pK2,4.08,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2679,,A -2679,O=C(O)CSCSCC(=O)O,pK2,4.04,,I=0.1,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2679,,A -2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(C-H),4.86,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2680,,A -2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(C-H),4.71,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2680,,A -2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(C-H),4.65,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2680,,A -2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(C-H),4.55,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2680,,A -2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(C-H),4.4,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2680,,A -2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(C-H),4.73,20,C=0.00005,O5,Approximate,T58a,,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2680,,A -2681,CC(=O)OCCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.19,20,,O5,Approximate,T58a,,,"3,3-Dinitropropyl acetate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2681,,A -2682,COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.43,20,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,T58a,,,"Methyl 4,4-dinitrobutanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2682,,A -2682,COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.34,25,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,S77,,,"Methyl 4,4-dinitrobutanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2682,,A -2683,CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-],pK1,3.98,25,C=0.01,E3bg,Uncertain,F5,,,"4,4-dinitro- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2683,,A -2684,CC(=O)C(O)CC([N+](=O)[O-])[N+](=O)[O-],pK1,3.98,20,,O5,Approximate,T58a,,,"2-Pentanone, 3-hydroxy-5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2684,,A -2686,CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.47,20,,O5,Approximate,T58a,,,"pentane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2686,,A -2687,CC(CCC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,3.72,20,,O5,Approximate,T58a,,,"pentane, 1,1,4,4-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2687,,A -2688,COCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.45,20,,O5,Approximate,T58a,,,"butane, 1-methoxy-2,2,4,4-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2688,,A -2689,CC1(C)NC(=S)NC1=S,pK1,7.6,,Mixed constant,O5,Uncertain,E3,,,"imidazolidine-2,4-dithione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2689,,A -2690,CCC(=NO)C(C)=O,pK1,9.38,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Pentanone, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2690,,A -2691,O=C(O)[C@@H]1CCCN1,pK1,1.8,20,"C=0.002, I=0.1(KCl)",E3bg,Uncertain,G16,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Proline,serjeant,serjeant2691,,A -2691,O=C(O)[C@@H]1CCCN1,pK2,10.63,20 (assumed),"C=0.002, I=0.1(KCl)",E3bg,Approximate,G16,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Proline,serjeant,serjeant2691,,A -2691,O=C(O)[C@@H]1CCCN1,pK2,10.46,17,C=0.02,E3bg,Approximate,P28,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Proline,serjeant,serjeant2691,,A -2691,O=C(O)[C@@H]1CCCN1,pK2,10.83,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Proline,serjeant,serjeant2691,,A -2692,CC(Cl)CCC(=O)O,pK1,4.4,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2692,,A -2693,NCC(=O)CCC(=O)O,pK1,4.05,22,,E3bg,Uncertain,L7,,,"pentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2693,,A -2693,NCC(=O)CCC(=O)O,pK2,8.90,22,,E3bg,Uncertain,L7,,,"pentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2693,,A -2695,CN(CC(=O)O)CC(=O)O,pK1,2.146,20,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK2,10.088,20,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK1,2.12,20,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S40,,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK2,9.65,20,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S40,,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK2,9.57,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,N11,,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK1,2.138,10,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK1,2.142,20,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK1,2.150,30,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK1,2.154,40,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK2,10.474,10,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK2,10.287,20,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK2,9.920,30,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2695,CN(CC(=O)O)CC(=O)O,pK2,9.763,40,"I=0.1 (KCl), concentration constant -Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results,- Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-methyl",serjeant,serjeant2695,,A -2696,CN(C)C(=O)OCC(=O)O,pK1,3.01,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Oxa-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2696,,A -2697,N[C@@H](CCC(=O)O)C(=O)O,pK2,4.23,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,N41,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glutamic acid,serjeant,serjeant2697,,A -2697,N[C@@H](CCC(=O)O)C(=O)O,pK3,9.46,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,N41,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glutamic acid,serjeant,serjeant2697,,A -2697,N[C@@H](CCC(=O)O)C(=O)O,pK1,2.06,20,I=0.2,E3bg,Approximate,F7,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glutamic acid,serjeant,serjeant2697,,A -2697,N[C@@H](CCC(=O)O)C(=O)O,pK2,4.26,20,I=0.2,E3bg,Approximate,F7,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glutamic acid,serjeant,serjeant2697,,A -2697,N[C@@H](CCC(=O)O)C(=O)O,pK2,4.35,20,"C=0.025, mixed constants",E3d,Uncertain,H17,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glutamic acid,serjeant,serjeant2697,,A -2697,N[C@@H](CCC(=O)O)C(=O)O,pK3,9.85,20,"C=0.025, mixed constants",E3d,Uncertain,H17,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glutamic acid,serjeant,serjeant2697,,A -2699,CC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.28,20,,O5,Approximate,T58a,,,"acetamide, N-(3,3-dinitropropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2699,,A -2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(CH),4.3,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2700,,A -2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(CH),4.41,20,C=0.00005,O5,Approximate,T58a,,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2700,,A -2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(CH),4.41,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2700,,A -2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(CH),4.33,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2700,,A -2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(CH),4.23,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2700,,A -2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK(CH),4.15,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2700,,A -2701,CC(CC([N+](=O)[O-])[N+](=O)[O-])C(N)=O,pK1,5.24,20,,O5,Approximate,T58a,,,"butanamide, 2-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2701,,A -2702,NC(=O)CCCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.75,20,,O5,Approximate,T58a,,,"pentanamide, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2702,,A -2703,CC(CCC([N+](=O)[O-])[N+](=O)[O-])=NO,pK1,4.46,20,,O5,Approximate,T58a,,,"2-Pentanone oxime, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2703,,A -2706,CCC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],pK1,2.96,20,,O5,Approximate,T58a,,,"pentane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2706,,A -2707,S=C(S)N1CCCC1,pK1,3.29,25,Decomposition observed during titration,E3bg,Uncertain,L2,,,Pyrrolidine-1-carbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2707,,A -2708,S=C(S)N1CCSCC1,pK1,7.11,15,From pH and conductivity measurements on Na-salt,,,D25,,,Thia-4-azacyclohexane-4-carbodithioid-acid,"['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,Thiamorpholine-4-carbodithioic acid,serjeant,serjeant2708,,A -2708,S=C(S)N1CCSCC1,pK1,6.33,25,From pH and conductivity measurements on Na-salt,,,D25,,,Thia-4-azacyclohexane-4-carbodithioid-acid,"['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,Thiamorpholine-4-carbodithioic acid,serjeant,serjeant2708,,A -2708,S=C(S)N1CCSCC1,pK1,7.74,40,From pH and conductivity measurements on Na-salt,,,D25,,,Thia-4-azacyclohexane-4-carbodithioid-acid,"['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,Thiamorpholine-4-carbodithioic acid,serjeant,serjeant2708,,A -2709,CCCCOC(=S)S,pK1,3.03,0,Extrapolated to zero time,E3d,,G5,,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, butyl",serjeant,serjeant2709,,A -2709,CCCCOC(=S)S,pK1,3.28,,Extrapolated to zero time,,,H27,,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, butyl",serjeant,serjeant2709,,A -2709,CCCCOC(=S)S,pK1,1.72,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, butyl",serjeant,serjeant2709,,A -2710,CCC(C)OC(=S)S,pK1,1.82,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, sec-butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, sec-butyl",serjeant,serjeant2710,,A -2711,CC(C)COC(=S)S,pK1,1.66,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, isobutoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, isobutyl",serjeant,serjeant2711,,A -2712,CCOC(=O)CCS,pK1,9.49,25,1% ethanol,E3bg,Uncertain,K57,,,Ethyl 3-mercaptopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2712,,A -2715,C[C@H](N)C(=O)NCC(=O)O,pK1,3.23,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-5-methyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Alanylglycine,serjeant,serjeant2715,,A -2715,C[C@H](N)C(=O)NCC(=O)O,pK2,8.15,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-5-methyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Alanylglycine,serjeant,serjeant2715,,A -2716,NC(=O)CC[C@H](N)C(=O)O,pK1,2.17,,Conditions not stated,,Uncertain,T1a,,,"pentanoic acid, 2,5-diamino-5-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glutamine,serjeant,serjeant2716,,A -2716,NC(=O)CC[C@H](N)C(=O)O,pK2,9.13,,Conditions not stated,,Uncertain,T1a,,,"pentanoic acid, 2,5-diamino-5-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glutamine,serjeant,serjeant2716,,A -2717,NC(=O)C(N)CCC(=O)O,pK1,3.81,,Conditions not stated,,Uncertain,T1a,,,"4,5-diamino-5-oxo- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2717,,A -2717,NC(=O)C(N)CCC(=O)O,pK2,7.88,,Conditions not stated,,Uncertain,T1a,,,"4,5-diamino-5-oxo- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2717,,A -2718,CC(C)CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.4,20,,O5,Approximate,T58a,,,"butane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2718,,A -2718,CC(C)CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.4,not_stated,,E3bg,Uncertain,N36,,,"butane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2718,,A -2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.45,20,,O5,Approximate,T58a,,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2719,,A -2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.54,5,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2719,,A -2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.39,20,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2719,,A -2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.2,40,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2719,,A -2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.04,60,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2719,,A -2720,O=S1(=O)CCCCS(=O)(=O)C1,pK1,11.75,25,,,Uncertain,C76,,,"1,3-Dithiacycloheptane-1,1,3,3-tetroxide","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2720,,A -2721,O=C(O)CCCCS(=O)(=O)O,pK2(-COOH),5.04,25,"I=0.007-0.04, mixed constant",E3bg,Approximate,B58,,,"pentanoic acid, 5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2721,,A -2722,S=C(S)N1CCNCC1,pK1,7.97,15,From pH and conductivity measurements on Na-salt,,,P86,,,1-Piperazinecarbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2722,,A -2722,S=C(S)N1CCNCC1,pK1,7.63,25,From pH and conductivity measurements on Na-salt,,,P86,,,1-Piperazinecarbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2722,,A -2722,S=C(S)N1CCNCC1,pK1,7.85,40,From pH and conductivity measurements on Na-salt,,,P86,,,1-Piperazinecarbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2722,,A -2723,CCC(CC)=NO,pK1,12.6,25,,KIN,Uncertain,K28,,,3-Pentanone oxime,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2723,,A -2724,CC(C)[C@H](N)C(=O)O,pK1,2.24,20,"C=0.002, I=0.1(KCl)",E3bg,Uncertain,G16,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Valine,serjeant,serjeant2724,,A -2724,CC(C)[C@H](N)C(=O)O,pK2,9.65,20 (assumed),"C=0.002, I=0.1(KCl)",E3bg,Approximate,G16,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Valine,serjeant,serjeant2724,,A -2724,CC(C)[C@H](N)C(=O)O,pK1,2.35,25,"C=0.002, I=0.1(KCl)",ROT,Approximate,R12,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Valine,serjeant,serjeant2724,,A -2724,CC(C)[C@H](N)C(=O)O,pK2,9.62,25,"C=0.002, I=0.1(KCl)",ROT,Approximate,R12,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Valine,serjeant,serjeant2724,,A -2724,CC(C)[C@H](N)C(=O)O,pK2,9.59,19.5,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Valine,serjeant,serjeant2724,,A -2724,CC(C)[C@H](N)C(=O)O,pK2,9.44,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Valine,serjeant,serjeant2724,,A -2727,CCC[C@H](N)C(=O)O,pK2,9.87,20,"C=0.001, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Norvaline,serjeant,serjeant2727,,A -2728,NCCCCC(=O)O,pK1,4.26,10,"I=0.5(KNO3), concentration constant",E3bg,Approximate,C50,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Valeric acid 5-amino,serjeant,serjeant2728,,A -2728,NCCCCC(=O)O,pK1,4.25,40,"I=0.5(KNO3), concentration constant",E3bg,Approximate,C50,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Valeric acid 5-amino,serjeant,serjeant2728,,A -2728,NCCCCC(=O)O,pK2,10.71,25,I=0.5(NaCl),E3bg,Uncertain,S109,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Valeric acid 5-amino,serjeant,serjeant2728,,A -2728,NCCCCC(=O)O,pK2,10.66,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Valeric acid 5-amino,serjeant,serjeant2728,,A -2733,CCCCNC(=S)S,pK1,2.9,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, butylamino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,"Dithiocarbamic acid, N-butyl",serjeant,serjeant2733,,A -2733,CCCCNC(=S)S,pK1,2.75,21 (assumed),Compound unstable in acid solution,E,Uncertain,T66,,,"methanedithioic acid, butylamino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,"Dithiocarbamic acid, N-butyl",serjeant,serjeant2733,,A -2734,CCN(CC)C(=S)S,pK1,3.38,25,C=0.1,KIN,Uncertain,A79,,,"methanedithioic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N N-diethyl,serjeant,serjeant2734,,A -2734,CCN(CC)C(=S)S,pK1,7.5,30,By extrapolation from values in NaClO4 solutions,E3bg,Uncertain,B74,,,"methanedithioic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N N-diethyl,serjeant,serjeant2734,,A -2734,CCN(CC)C(=S)S,pK2,8.0,30,By extrapolation from values in NaClO4 solutions,E3bg,Uncertain,B74,,,"methanedithioic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N N-diethyl,serjeant,serjeant2734,,A -2734,CCN(CC)C(=S)S,pK1,6,20,I=0.01-0.015. Unstable; calculated from absorbances extrapolated to zero time,O5,Uncertain,K42,,,"methanedithioic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N N-diethyl,serjeant,serjeant2734,,A -2734,CCN(CC)C(=S)S,pK1,3.65,25,I=0.01-0.015. Unstable; calculated from absorbances extrapolated to zero time,KIN,Uncertain,M79,,,"methanedithioic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N N-diethyl,serjeant,serjeant2734,,A -2734,CCN(CC)C(=S)S,pK1,7.5,,I=0.01-0.015. Unstable; calculated from absorbances extrapolated to zero time,C,,S96,,,"methanedithioic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N N-diethyl,serjeant,serjeant2734,,A -2734,CCN(CC)C(=S)S,pK2,8.4,,I=0.01-0.015. Unstable; calculated from absorbances extrapolated to zero time,C,,S96,,,"methanedithioic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N N-diethyl,serjeant,serjeant2734,,A -2734,CCN(CC)C(=S)S,pK1,5.4,,C=0.1,E,,T65,,,"methanedithioic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N N-diethyl,serjeant,serjeant2734,,A -2735,CC(=NO)C(C)(C)N,pK1,9.09,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2735,,A -2736,NCCC[C@H](N)C(=O)O,pK2,8.98,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,C63,,,"pentanoic acid, 2,5-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ornithine,serjeant,serjeant2736,,A -2736,NCCC[C@H](N)C(=O)O,pK3,10.73,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,C63,,,"pentanoic acid, 2,5-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ornithine,serjeant,serjeant2736,,A -2739,NC(CCCNO)C(=O)O,pK2,5.6,25,,E3bg,Uncertain,R40,,,"pentanoic acid, 2-amino-5-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2739,,A -2739,NC(CCCNO)C(=O)O,pK3,9.4,25,,E3bg,Uncertain,R40,,,"pentanoic acid, 2-amino-5-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2739,,A -2740,O=S(=O)(O)CCSCC(S)CS,pK2,8.80,,,E3b,,P67,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2740,,A -2740,O=S(=O)(O)CCSCC(S)CS,pK3,12.03,,,E3b,,P67,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2740,,A -2740,O=S(=O)(O)CCSCC(S)CS,pK2,8.80,,,,,P66,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2740,,A -2740,O=S(=O)(O)CCSCC(S)CS,pK3,11.14,,,,,P66,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2740,,A -2743,O=S(=O)(O)CCS(=O)(=O)CC(S)CS,pK2,8.83,,,,,"E3b, P67",,,"3-Thiahexanesulfonic acid, 3,3-dioxide, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2743,,A -2743,O=S(=O)(O)CCS(=O)(=O)CC(S)CS,pK3,10.85,,,,,"E3b, P67",,,"3-Thiahexanesulfonic acid, 3,3-dioxide, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2743,,A -2744,CCC(C)(S)CN,pK1,8.19,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2744,,A -2744,CCC(C)(S)CN,pK2,10.94,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2744,,A -2745,CCCC(S)CN,pK1,8.32,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Pentanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2745,,A -2745,CCCC(S)CN,pK2,11.05,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Pentanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2745,,A -2748,O=C1N=C(O)C(Cl)=CC1(Cl)Cl,pK1,6.53,20,"C=10-4, I=0.013",O5,Approximate,S100,,,"2-Pyridinone, 3,3,5-trichloro-2,3-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Glutaconimide, α,α,γ-trichloro",serjeant,serjeant2748,,A -2749,O=C1N=C(O)C(Br)=CC1(Br)Br,pK1,6.78,20,"C=0.0001, I=0.01",,Approximate,S100,,,"2-Pyridinone, 3,3,5-tribromo-2,3-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Glutaconimide α,α,γ-tribromo",serjeant,serjeant2749,,A -2750,O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1,pK1,7.35,,,O5,Uncertain,G33,,,"pyrimidine-2,4(1H,3H)-dione, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2750,,A -2751,O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1,pK1,5.7,,,O5,Uncertain,G20,,,"pyrimidine-2,4(1H,3H)-dione, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2751,,A -2751,O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1,pK2,13.0,,,O5,Uncertain,G20,,,"pyrimidine-2,4(1H,3H)-dione, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2751,,A -2752,O=C(O)c1ccc(Cl)s1,pK1,3.41,25,"C=0.005, mixed constant",,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2752,,A -2752,O=C(O)c1ccc(Cl)s1,pK1,3.22,25,"C=0.005, mixed constant",E3bg,Approximate,B188,Value in mixed solvent is also given,,"2-Thiophenecarboxylic acid, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2752,,A -2753,O=C(O)c1ccc(Cl)[se]1,pK1,3.3,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2753,,A -2754,O=C(O)c1cc(Br)cs1,pK1,3.11,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2754,,A -2755,O=C(O)c1ccc(Br)s1,pK1,3.3,25,"C=0.005, mixed constant",,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2755,,A -2755,O=C(O)c1ccc(Br)s1,pK1,3.19,25,"C=0.005, mixed constant",E3bg,Approximate,B188,Value in mixed solvent is also given,,"2-Thiophenecarboxylic acid, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2755,,A -2756,O=C(O)c1cc(Br)c[se]1,pK1,3.14,25,,,,S99,,,"2-Selenofurancarboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2756,,A -2757,O=C(O)c1ccc(Br)[se]1,pK1,3.27,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2757,,A -2758,O=C(O)c1cc([N+](=O)[O-])cs1,pK1,2.86,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2758,,A -2758,O=C(O)c1cc([N+](=O)[O-])cs1,pK1,2.81,25,C=0.01,,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2758,,A -2759,O=C(O)c1ccc([N+](=O)[O-])s1,pK1,2.68,25,,,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2759,,A -2760,O=C(O)c1cc([N+](=O)[O-])c[se]1,pK1,2.74,25,,,,S99,,,"2-Selenofurancarboxylic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2760,,A -2761,O=C(O)c1ccc([N+](=O)[O-])[se]1,pK1,2.63,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2761,,A -2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,pK1,2.38,25,"I=0.1 [(CH3)4NBr], mixed constants",E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2762,,A -2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,pK2,7.33,25,"I=0.1 [(CH3)4NBr], mixed constants",E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2762,,A -2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,pK1,2.21,,Conditions not stated,E3bg,Uncertain,C81,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2762,,A -2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,pK2,7.59,,Conditions not stated,E3bg,Uncertain,C81,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2762,,A -2763,O=C(O)c1[nH]c(=O)[nH]c(=O)c1I,pK1,1.88,25,"I=0.1 [(CH3)4NBr], mixed constants",E3bg,Approximate,T64,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-iodo-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2763,,A -2763,O=C(O)c1[nH]c(=O)[nH]c(=O)c1I,pK2,7.63,25,"I=0.1 [(CH3)4NBr], mixed constants",E3bg,Approximate,T64,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-iodo-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2763,,A -2764,O=c1[nH]c(=S)c2[nH]cnc2[nH]1,pK1,6.2,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2764,,A -2764,O=c1[nH]c(=S)c2[nH]cnc2[nH]1,pK2,11.4,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2764,,A -2765,O=C(O)c1cc(Cl)c[nH]1,pK1,4.07,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2765,,A -2766,O=C(O)c1ccc(Cl)[nH]1,pK1,4.32,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2766,,A -2767,O=C(O)c1cc(Br)c[nH]1,pK1,4.06,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2767,,A -2768,O=C(O)c1ccc(Br)[nH]1,pK1,4.17,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2768,,A -2769,On1ccccc1=S,pK1,-1.95,,C=0.00005,O5,Uncertain,J18,,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2769,,A -2769,On1ccccc1=S,pK2,4.67,not_stated,C=0.024,E3bg,Uncertain,J18,,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2769,,A -2769,On1ccccc1=S,pK2,4.6,25,"I=0.005, concentration constant",E3bg,Uncertain,S127,,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2769,,A -2770,On1ccc(=S)cc1,pK1,1.53,not_stated,C=6.8x10-5,O5,Uncertain,J18,,,"pyridine-4(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2770,,A -2770,On1ccc(=S)cc1,pK2,3.82,not_stated (assumed),C=0.021,E3bg,Uncertain,J18,,,"pyridine-4(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2770,,A -2771,ON=Cc1cccs1,pK1(trans),10.76,25,"C=5x10-5, I=0.1",O5,Approximate,T6,,,2-Thiophenecarbaldehyde oxime,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2771,,A -2772,Cn1nnc2[nH]c(=S)[nH]c(=O)c21,pK1,6.73,20,C=0.00004,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5,6-dihydro-1-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2772,,A -2773,O=C(NO)c1cccs1,pK1,7.77,not_stated,Mixed constant,E3d,Uncertain,M84,,,2-Thiophenecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2773,,A -2774,Cn1cc(Br)c(=O)[nH]c1=O,pK1,8.3,20-22,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2774,,A -2775,Cn1c(=O)[nH]cc(Br)c1=O,pK1,8.3,20-22,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2775,,A -2776,Cc1c[nH]c(=S)[nH]c1=O,pK1,8.29,25,C=0.001,E3bg,Approximate,J17,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2776,,A -2776,Cc1c[nH]c(=S)[nH]c1=O,pK1,7.8,25,"C=0.0001, mixed constant -Values (V.uncert.) are given at other temperatures",O5,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2776,,A -2777,Cc1cc(=O)[nH]c(=S)[nH]1,pK1,7.94,25,"C=0.0001, mixed constant -Values (V.uncert.) are given at other temperatures",O5,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2777,,A -2778,CSc1cc(=O)nc[nH]1,pK1,8.52,20,C=0.005,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2778,,A -2779,CSc1c[nH]c(=O)[nH]c1=O,pK1,8.5,not_stated,,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2779,,A -2779,CSc1c[nH]c(=O)[nH]c1=O,pK2,>13,not_stated,,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2779,,A -2780,O=P(O)(O)Oc1cccnc1,pK1,3.86,25,I=0.1(KNO3),E3bg,Approximate,M118,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2780,,A -2780,O=P(O)(O)Oc1cccnc1,pK2,5.64,25,I=0.1(KNO3),E3bg,Approximate,M118,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2780,,A -2780,O=P(O)(O)Oc1cccnc1,pK1,3.85,,I=0.1(KNO3),,,M113,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2780,,A -2780,O=P(O)(O)Oc1cccnc1,pK2,5.62,,I=0.1(KNO3),,,M113,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2780,,A -2781,CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1,pK1,4.68,25,"Titrant (CH3), NOH4",E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 6-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2781,,A -2781,CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1,pK1,4.73,25,C=0.005,E3bg,Approximate,G45,,,"pyrimidine-2,4(1H,3H)-dione, 6-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2781,,A -2782,O=[N+]([O-])C(CCCC(Cl)(Cl)Cl)[N+](=O)[O-],pK1,4.79,20,,O5,Approximate,T58a,,,"pentane, 1,1,1-trichloro-5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2782,,A -2783,CC1(C)NC(=S)NC1=O,pK1,8.71,18+3,I=0.01,O5,Uncertain,E4,,,"imidazolidin-4-one, 5,5-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2783,,A -2786,S=C(S)N1CCOCC1,pK1,5.65,15,From pH measurements on different concentrations of Na-salt,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Morpholine-4-carbodithioic-acid,serjeant,serjeant2786,,A -2786,S=C(S)N1CCOCC1,pK1,5.19,25,From pH measurements on different concentrations of Na-salt,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Morpholine-4-carbodithioic-acid,serjeant,serjeant2786,,A -2786,S=C(S)N1CCOCC1,pK1,4.73,40,From pH measurements on different concentrations of Na-salt,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Morpholine-4-carbodithioic-acid,serjeant,serjeant2786,,A -2786,S=C(S)N1CCOCC1,pK1,5.45,15,From pH and conductivity measurements on Na-salt solutions,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Morpholine-4-carbodithioic-acid,serjeant,serjeant2786,,A -2786,S=C(S)N1CCOCC1,pK1,5.16,25,From pH and conductivity measurements on Na-salt solutions,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Morpholine-4-carbodithioic-acid,serjeant,serjeant2786,,A -2786,S=C(S)N1CCOCC1,pK1,4.65,40,From pH and conductivity measurements on Na-salt solutions,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Morpholine-4-carbodithioic-acid,serjeant,serjeant2786,,A -2787,CN(C)C(=S)SCC(=O)O,pK1,3.32,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2787,,A -2787,CN(C)C(=S)SCC(=O)O,pK1,3.38,25 (assumed),"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2787,,A -2788,CSC(=S)N(C)CC(=O)O,pK1,2.93,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,J9,,,"5-Thia-3-azahexanoic acid, 3-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2788,,A -2788,CSC(=S)N(C)CC(=O)O,pK1,3.04,25 (assumed),"I=0.1(NaClO4), concentration constant",O2,Uncertain,J9,,,"5-Thia-3-azahexanoic acid, 3-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2788,,A -2789,CN(C)C(=S)OCC(=O)O,pK1,2.87,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Oxa-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2789,,A -2790,CC(=O)N[C@@H](CS)C(=O)O,pK(SH),9.52,30,"C=0.005, I=0.3(KCl)",E3bg,Approximate,F42,,,"propanoic acid, 2-acetylamino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Cysteine, N-acetyl",serjeant,serjeant2790,,A -2791,CN(C)C(=O)SCC(=O)O,pK1,3.49,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2791,,A -2791,CN(C)C(=O)SCC(=O)O,pK1,3.55,25 (assumed),"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2791,,A -2791a,NC(=S)NN(CC(=O)O)CC(=O)O,pK1,2.94,30,"C=0.002, I=0.1(KCl), concentration constants",E3bg,Approximate,G26,,,"3-Azapentanedioic acid, 3-thioureido-","['OPSIN_name1', 'chemaxon_nickname1']",2.0,"Iminodiacetic acid, N-thioureido",serjeant,serjeant2791a,,A -2791a,NC(=S)NN(CC(=O)O)CC(=O)O,pK2,4.07,30,"C=0.002, I=0.1(KCl), concentration constants",E3bg,Approximate,G26,,,"3-Azapentanedioic acid, 3-thioureido-","['OPSIN_name1', 'chemaxon_nickname1']",2.0,"Iminodiacetic acid, N-thioureido",serjeant,serjeant2791a,,A -2791b,CN(C)CC(O)C(F)(F)F,pK1,12.56,,Conditions not stated,E3bg,Uncertain,R26,,,"2-Propanol, 1-dimethylamino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2791b,,A -2791c,CN(C)C(=S)NCC(=O)O,pK1,3.71,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3,5-Diazahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2791c,,A -2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,pK3,5.80,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,O4,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phosphonomethyl",serjeant,serjeant2792,,A -2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,pK4,10.64,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,O4,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phosphonomethyl",serjeant,serjeant2792,,A -2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,pK1,2.0,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phosphonomethyl",serjeant,serjeant2792,,A -2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,pK2,2.25,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phosphonomethyl",serjeant,serjeant2792,,A -2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,pK3,5.57,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phosphonomethyl",serjeant,serjeant2792,,A -2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,pK4,10.76,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phosphonomethyl",serjeant,serjeant2792,,A -2793,CNC(=S)OC(C)C,pK(NH),11.56,20,C=0.01,E,,L61,,,O-Isopropyl methylaminomethanethioate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"O-Isopropyl thiocarbamate, N-methyl",serjeant,serjeant2793,,A -2795,CSCC[C@H](N)C(=O)O,pK1,2.17,20,"I=0.15(NaClO4), concentration constants",E3bg,Approximate,H23,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Methionine,serjeant,serjeant2795,,A -2795,CSCC[C@H](N)C(=O)O,pK2,9.20,20,"I=0.15(NaClO4), concentration constants",E3bg,Approximate,H23,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Methionine,serjeant,serjeant2795,,A -2795,CSCC[C@H](N)C(=O)O,pK1,2.2,,"I=0.15(NaClO4), concentration constants",,Uncertain,K34,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Methionine,serjeant,serjeant2795,,A -2795,CSCC[C@H](N)C(=O)O,pK2,9.2,,pk1 was determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pK unit,E3bg/O5,Uncertain,K34,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Methionine,serjeant,serjeant2795,,A -2796,NC(COP(=O)(O)O)C(=O)NCC(=O)O,pK2,3.13,25,"I=0.15(KCl), concentration constants",E3bg,Approximate,O24,,,"3-Azahexanoic acid, 5-amino-4-oxo-6-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"O-Phosphono-D,L-serylglycine",serjeant,serjeant2796,,A -2796,NC(COP(=O)(O)O)C(=O)NCC(=O)O,pK3,5.41,25,"I=0.15(KCl), concentration constants",E3bg,Approximate,O24,,,"3-Azahexanoic acid, 5-amino-4-oxo-6-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"O-Phosphono-D,L-serylglycine",serjeant,serjeant2796,,A -2796,NC(COP(=O)(O)O)C(=O)NCC(=O)O,pK4,8.02,25,"I=0.15(KCl), concentration constants",E3bg,Approximate,O24,,,"3-Azahexanoic acid, 5-amino-4-oxo-6-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"O-Phosphono-D,L-serylglycine",serjeant,serjeant2796,,A -2806,CCN(CC)CP(=O)(O)O,pK5,5.79,25,"I=1(KNO3), concentration constants",E3bg,Uncertain,C18,,,"methylphosphonic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2806,,A -2806,CCN(CC)CP(=O)(O)O,pK6,12.32,25,"I=1(KNO3), concentration constants",E3bg,Uncertain,C18,,,"methylphosphonic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2806,,A -2808,O=P(O)(O)CN(CCO)CCO,pK1,4.98,20,I=0.1(NaClO4),E,,K12,,,"2-Azabutylphosphonic acid, 4-hydroxy-2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Methylphosphonic acid, N,N-bis (2-hydroxyethyl) amino-",serjeant,serjeant2808,,A -2808,O=P(O)(O)CN(CCO)CCO,pK2,9.46,20,I=0.1(NaClO4),E,,K12,,,"2-Azabutylphosphonic acid, 4-hydroxy-2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Methylphosphonic acid, N,N-bis (2-hydroxyethyl) amino-",serjeant,serjeant2808,,A -2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,pK1,5.06,25,"I=0.1(NaClO4), mixed constant",E3bg,Uncertain,B14,,"- Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Rhodizonic acid,serjeant,serjeant2810,,A -2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,pK1,4.1,30,Obtained from the points of discontinuity in the linear relations observed when the concentration - dependent reduction potential,E,Uncertain,P84,,"- Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Rhodizonic acid,serjeant,serjeant2810,,A -2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,pK2,4.5,30,Obtained from the points of discontinuity in the linear relations observed when the concentration - dependent reduction potential,E,Uncertain,P84,,"- Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Rhodizonic acid,serjeant,serjeant2810,,A -2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,pK1,4.25,not_stated,"C=0.00005, I=0.1(KCl)",O5,Uncertain,P14,,"- Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Rhodizonic acid,serjeant,serjeant2810,,A -2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,pK2,4.72,not_stated,"C=0.00005, I=0.1(KCl)",O5,Uncertain,P14,,"- Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Rhodizonic acid,serjeant,serjeant2810,,A -2811,CC#CC#CC(=O)O,pK1,1.94,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Hexadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2811,,A -2812,O=C1C=C(O)C(=O)C=C1O,pK1,2.81,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2812,,A -2812,O=C1C=C(O)C(=O)C=C1O,pK2,5.22,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2812,,A -2812,O=C1C=C(O)C(=O)C=C1O,pK1,2.73,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2812,,A -2812,O=C1C=C(O)C(=O)C=C1O,pK2,5.18,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2812,,A -2813,O=C(O)c1ccc(=O)oc1,pK1,3.26,25,,C2,Approximate,S10,,,"2H-Pyran-5-carboxylic acid, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2813,,A -2814,O=C(O)c1cc(=O)cco1,pK1,1.5,25,,C2,Approximate,S10,,,"4H-Pyran-2-carboxylic acid, 4-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2814,,A -2815,O=C(O)c1ccoc1C(=O)O,pK1,2.45,,Conditions not stated,E3bg,Uncertain,O1,,,"2,3-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2815,,A -2815,O=C(O)c1ccoc1C(=O)O,pK2,7.25,,Conditions not stated,E3bg,Uncertain,O1,,,"2,3-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2815,,A -2816,O=C(O)c1coc(C(=O)O)c1,pK1,2.63,,Conditions not stated,E3bg,Uncertain,O1,,,"2,4-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2816,,A -2816,O=C(O)c1coc(C(=O)O)c1,pK2,3.77,,Conditions not stated,E3bg,Uncertain,O1,,,"2,4-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2816,,A -2818,O=C(O)c1cocc1C(=O)O,pK1,2.51,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2818,,A -2818,O=C(O)c1cocc1C(=O)O,pK2,7.43,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2818,,A -2818,O=C(O)c1cocc1C(=O)O,pK1,1.44,25,C=0.005-0.09,E3bg,Approximate,M11,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2818,,A -2818,O=C(O)c1cocc1C(=O)O,pK2,7.84,25,C=0.005-0.09,E3bg,Approximate,M11,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2818,,A -2820,O=C(O)c1cc(=O)c(O)co1,pK2,7.29,,"I=0.5(NaCl), mixed constant",E3bg and O5,Approximate,C46,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6.0,Comenic acid,serjeant,serjeant2820,,A -2820,O=C(O)c1cc(=O)c(O)co1,pK1(CO),-2.34,25,"In aq.H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6.0,Comenic acid,serjeant,serjeant2820,,A -2820,O=C(O)c1cc(=O)c(O)co1,pK2,7.75,25 (assumed),I=0.01-0.5(NaCl),E3bg,Approximate,C47,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6.0,Comenic acid,serjeant,serjeant2820,,A -2820,O=C(O)c1cc(=O)c(O)co1,pK2,7.68,room temp,Mixed constant,E3bg,Uncertain,E9,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6.0,Comenic acid,serjeant,serjeant2820,,A -2821,O=C1C(O)=C(O)C(=O)C(O)=C1O,pK1,4.8,30,"Method as for No.2810, Ref.P84",E,Uncertain,P84,,,"1,4-Benzoquinone, 2,3,5,6-tetrahydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2821,,A -2821,O=C1C(O)=C(O)C(=O)C(O)=C1O,pK2,6.8,30,"Method as for No.2810, Ref.P84",E,Uncertain,P84,,,"1,4-Benzoquinone, 2,3,5,6-tetrahydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2821,,A -2822,N#Cc1cc2[nH]nnc2nc1N,pK1,-0.06,20,C=0.000055,O6,Uncertain,A34,,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carbonitrile, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2822,,A -2822,N#Cc1cc2[nH]nnc2nc1N,pK2,6.53,20,C=0.000055,O5,Approximate,A34,,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carbonitrile, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2822,,A -2823,N#CC1C=CC=C1,pK1,9.78,,Conditions not stated,O5,Uncertain,W10a,,,"2,4-Cyclopentadiene-1-carbonitrile","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2823,,A -2825,Oc1ccccc1,pK1,9.994,25,"m=0.0004-0.0008, I=0.01-0.05",O5a,Reliable,F12,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,10.02,25,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.97,25,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.9,30,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.78,40,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.66,50,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.55,60,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.86,25,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.98,25,C=0.004-0.04,CAL,Approximate,F8,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.78,25,I=0.1(KCl),E3bg,Approximate,E20,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.8,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.98,25,C=0.0002,O5,Approximate,M19,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.78,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,10.04,20,C=0.01,E3bg,Approximate,D31,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.79,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,D31,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.85,,"I=0.027(NaClO4), mixed constant",E3bg,Approximate,M5,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,10.00,25,"I=0.027(NaClO4), mixed constant",O5,Uncertain,W12,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK2(D2O),10.62,25,"I=0.027(NaClO4), mixed constant",O5,Uncertain,W12,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK(excited),3.62,,pk of electronically excited singlet state calculated assuming pk=9.99 in ground state,FLU/05,Very uncertain,B25,,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,10.334,5,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,10.248,10,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,10.167,15,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,10.091,20,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.952,30,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.853,38,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.92,20,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.80,30,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.74,35,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.69,40,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.64,45,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.59,50,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.54,55,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2825,Oc1ccccc1,pK1,9.49,60,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,- Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2825,,A -2826,Oc1ccccc1O,pK1,9.34,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK2,~12.6,30 (assumed),"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK1,9.37,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK2,13.7,20 (assumed),"I=0.1(KNO3), mixed constants",E3bg,Uncertain,B31,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK1,9.43,20,"I=0.1-0.15(NaClO4), mixed constants",E3bg,Approximate,P30,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK2,~13,20 (assumed),Dianion oxidizes readily in air,O5,Uncertain,P30,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK1,9.45,25,Dianion oxidizes readily in air,"E3bg, R3d",Approximate,T38,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK2,12.8,25 (assumed),Dianion oxidizes readily in air,"E3bg, R3d",Uncertain,T38,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK1,9.229,25,"C=0.02, I=1.0(KNO3), concentration constants",E3bg,Approximate,T69,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK2,13.05,25 (assumed),"C=0.02, I=1.0(KNO3), concentration constants",E3bg,Uncertain,T69,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK1,9.30,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2826,Oc1ccccc1O,pK1,9.23,31.5,"I=0.2 (KCl), mixed constant",E3bg,Approximate,S33,,- Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Catechol,serjeant,serjeant2826,,A -2827,Oc1cccc(O)c1,pK1,9.20,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Resorcinol,serjeant,serjeant2827,,A -2827,Oc1cccc(O)c1,pK2,11.27,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Resorcinol,serjeant,serjeant2827,,A -2827,Oc1cccc(O)c1,pK1,9.30,20-25,I=0.1(KNO3),E3bg,Uncertain,B29,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Resorcinol,serjeant,serjeant2827,,A -2827,Oc1cccc(O)c1,pK2,11.06,20-25,I=0.1(KNO3),E3bg,Uncertain,B29,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Resorcinol,serjeant,serjeant2827,,A -2827,Oc1cccc(O)c1,pK1,9.32,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Resorcinol,serjeant,serjeant2827,,A -2828,Oc1ccc(O)cc1,pK1,10.01,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK2,11.66,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK1,9.91,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK2,11.56,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK1,9.91,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK2,11.56,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK1,9.97,13.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK2,11.49,13.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK1,9.91,18.7,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK2,11.44,19.6,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK1,9.85,25,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK2,11.39,25.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2828,Oc1ccc(O)cc1,pK1,9.82,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hydroquinone,serjeant,serjeant2828,,A -2829,CC#CC=CC(=O)O,pK1(trans),4.2,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Hexen-4-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2829,,A -2830,CC=CC#CC(=O)O,pK1,2.67,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,4-Hexen-2-ynoic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2830,,A -2831,C=CC#CCC(=O)O,pK1,3.39,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,5-Hexen-3-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2831,,A -2832,Oc1cccc(O)c1O,pK1,9.28,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyrogallol,serjeant,serjeant2832,,A -2832,Oc1cccc(O)c1O,pK2,11.34,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyrogallol,serjeant,serjeant2832,,A -2832,Oc1cccc(O)c1O,pK1,9.05,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyrogallol,serjeant,serjeant2832,,A -2832,Oc1cccc(O)c1O,pK2,11.19,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyrogallol,serjeant,serjeant2832,,A -2832,Oc1cccc(O)c1O,pK3,~14,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyrogallol,serjeant,serjeant2832,,A -2832,Oc1cccc(O)c1O,pK1,9.12,31.5,"I=0.2(KCl), mixed constant",E3bg,Approximate,S33,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyrogallol,serjeant,serjeant2832,,A -2833,Oc1ccc(O)c(O)c1,pK1,9.08,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,4-Benzenetriol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2833,,A -2833,Oc1ccc(O)c(O)c1,pK2,11.82,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,4-Benzenetriol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2833,,A -2834,Oc1cc(O)cc(O)c1,pK1,7.97,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3,5-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phloroglucinol,serjeant,serjeant2834,,A -2834,Oc1cc(O)cc(O)c1,pK2,9.23,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3,5-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phloroglucinol,serjeant,serjeant2834,,A -2835,Cc1occc(=O)c1O,pK1,8.36,25,"I=0.5(NaCl), concentration constant",E3bg & O5,Approximate,C46,,"- Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2835,,A -2835,Cc1occc(=O)c1O,pK1(CO),-0.71,25,"in aq. H2SO4, Ho scale",O6,Uncertain,B41,,"- Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2835,,A -2835,Cc1occc(=O)c1O,pK2,8.36,05,"I=0.5(NaCl), concentration constant",E3bg & O5,Approximate,B41,,"- Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2835,,A -2835,Cc1occc(=O)c1O,pK1(CO),-0.71,25,"in aq. H2SO4, Ho scale",O6,Uncertain,C47,,"- Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2835,,A -2835,Cc1occc(=O)c1O,pK2,8.66,25 (assumed),I=0.01-0.5(NaCl),"E3bg, R4",Approximate,C47,,"- Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2835,,A -2835,Cc1occc(=O)c1O,pK2,7.88,25,I=0.01-0.5(NaCl),E3bg,Approximate,M7,,"- Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2835,,A -2836,Cc1cc(=O)c(O)co1,pK1,7.98,25,I=0.5(NaCl),E3bg & O5,Approximate,C46,,,"4H-Pyran-4-one, 3-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Allomaltol,serjeant,serjeant2836,,A -2836,Cc1cc(=O)c(O)co1,pK1(CO),-0.72,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 3-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Allomaltol,serjeant,serjeant2836,,A -2836,Cc1cc(=O)c(O)co1,pK2,8.28,25,I=0.01-0.5,"E3bg, R4",Approximate,C47,,,"4H-Pyran-4-one, 3-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Allomaltol,serjeant,serjeant2836,,A -2836,Cc1cc(=O)c(O)co1,pK2,8.28,25,I=0.12,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Allomaltol,serjeant,serjeant2836,,A -2837,O=C(O)C1=C(C(=O)O)CC1,pK1,1.12,25,C=0.05-0.09,E3bg,Approximate,M11,,,"1-Cyclobutene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2837,,A -2837,O=C(O)C1=C(C(=O)O)CC1,pK2,7.63,25,C=0.05-0.09,E3bg,Approximate,M11,,,"1-Cyclobutene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2837,,A -2839,O=c1c(O)cocc1CO,pK1,7.75,20-25,I=0.1(KNO3),E3bg,Uncertain,B29,,,"4H-pyran-4-one, 3-hydroxy-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2839,,A -2840,Oc1c(O)c(O)c(O)c(O)c1O,pK1,9.0,30,Obtained from the points of discontinuity in the linear relation observed when the concentration dependent reduction potential is plotted against pH,E,Uncertain,P84,,,Benzenehexol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2840,,A -2841,O=C1CC(C(=O)O)C(C(=O)O)O1,pK1(cis),2.26,28,C=0.034,E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,serjeant2841,,A -2841,O=C1CC(C(=O)O)C(C(=O)O)O1,pK2(cis),4.50,28,C=0.034,E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,serjeant2841,,A -2841,O=C1CC(C(=O)O)C(C(=O)O)O1,pK1(trans),2.13,28 (assumed),"C=0.037, mixed constants",E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,serjeant2841,,A -2841,O=C1CC(C(=O)O)C(C(=O)O)O1,pK2(trans),3.95,28 (assumed),"C=0.037, mixed constants",E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,serjeant2841,,A -2842,Sc1ccccc1,pK1,6.615,25,m=0.0001,O5a,Reliable,D28,,- Other values in K57 and K58,Benzenethiol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiophenol,serjeant,serjeant2842,,A -2842,Sc1ccccc1,pK1,6.62,23,m=0.0001,O5,Approximate,D9,,- Other values in K57 and K58,Benzenethiol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiophenol,serjeant,serjeant2842,,A -2842,Sc1ccccc1,pK1,6.43,35,I=1.0,O5,Approximate,M81,,- Other values in K57 and K58,Benzenethiol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiophenol,serjeant,serjeant2842,,A -2843,O=C(O)C12CC(C1)C2,pK1,4.09,25,C=0.01,E3dg,Approximate,W28,,,Bicyclo[1.1.1]pentane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2843,,A -2844,CC1=C(O)C(C)C1=O,pK1,2.8,not_stated,C=0.1,E3bg,Uncertain,W44,,,"2-Cyclobutenone, 3-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2844,,A -2845,O=C1CCCCC1=O,pK1,10.3,20,40% enol form,E3bh,Approximate,S52,,,"1,2-Cyclohexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2845,,A -2846,O=C1CCCC(=O)C1,pK1,5.25,25,,E3bh,Approximate,S47,,,"1,3-Cyclohexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2846,,A -2847,O=CC1CCCC1=O,pK1,5.83,20,C=0.01,E3bg,Uncertain,S42,,,"cyclopentanecarbaldehyde, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2847,,A -2848,CC1CC=C(O)C1=O,pK1,9.6,20,100% enol,E3bh,Approximate,S52,,,"2-Cyclopentenone, 2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2848,,A -2849,CC1(C(=O)O)CC1C(=O)O,pK1(cis),3.67,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2849,,A -2849,CC1(C(=O)O)CC1C(=O)O,pK2(cis),6.47,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2849,,A -2849,CC1(C(=O)O)CC1C(=O)O,pK1(trans),3.93,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2849,,A -2849,CC1(C(=O)O)CC1C(=O)O,pK2(trans),5.30,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2849,,A -2851,C#CCCCC(=O)O,pK1,4.59,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,5-Hexynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2851,,A -2852,O=C1CCC(C(=O)O)C1,pK1,4.25,20,C=0.001-0.002,E3bg,Approximate,I4,,,"cyclopentanecarboxylic acid, 3-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2852,,A -2853,CCC1=C(O)COC1=O,pK1,4.15,25,Conditions not stated,C,Reliable,B49,,,"furan-2(5H)-one, 3-ethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Tetronic acid, 3-ethyl",serjeant,serjeant2853,,A -2853,CCC1=C(O)COC1=O,pK1,4.0,,Conditions not stated,,Uncertain,C45,,,"furan-2(5H)-one, 3-ethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Tetronic acid, 3-ethyl",serjeant,serjeant2853,,A -2854,CC1=C(O)C(C)OC1=O,pK1,4.0,,Conditions not stated,,Uncertain,C45,,,"furan-2(5H)-one, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2854,,A -2856,O=C(O)C1CCC1C(=O)O,pK1(cis),4.16,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2856,,A -2856,O=C(O)C1CCC1C(=O)O,pK2(cis),6.23,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2856,,A -2856,O=C(O)C1CCC1C(=O)O,pK1(trans),3.94,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2856,,A -2856,O=C(O)C1CCC1C(=O)O,pK2(trans),5.55,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2856,,A -2857,O=C(O)C1CC(C(=O)O)C1,pK1(cis),4.08,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2857,,A -2857,O=C(O)C1CC(C(=O)O)C1,pK2(cis),5.12,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2857,,A -2857,O=C(O)C1CC(C(=O)O)C1,pK1(trans),4.11,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2857,,A -2857,O=C(O)C1CC(C(=O)O)C1,pK2(trans),5.15,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2857,,A -2858,CCOC(=O)C=CC(=O)O,pK1(H2O trans),3.396,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2858,,A -2858,CCOC(=O)C=CC(=O)O,pK1(D2O trans),3.847,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2858,,A -2858,CCOC(=O)C=CC(=O)O,pK1(H2O cis),3.077,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2858,,A -2858,CCOC(=O)C=CC(=O)O,pK1(D2O cis),3.532,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2858,,A -2859,CC(=O)C(CC(=O)O)C(=O)O,pK1,2.86,25,"I=0.1, concentration constants",E3ag,Approximate,P20,,,"butanedioic acid, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2859,,A -2859,CC(=O)C(CC(=O)O)C(=O)O,pK2,4.57,25,"I=0.1, concentration constants",E3ag,Approximate,P20,,,"butanedioic acid, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2859,,A -2860,CC(C)(C(=O)O)C(=O)C(=O)O,pK1,1.77,25,,"E3bg, R3d",Approximate,G12,,,"butanedioic acid, 2,2-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2860,,A -2860,CC(C)(C(=O)O)C(=O)C(=O)O,pK2,4.62,25,,"E3bg, R3d",Approximate,G12,,,"butanedioic acid, 2,2-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2860,,A -2862,CC(O)(CC(=O)C(=O)O)C(=O)O,pK1,1.73,25,"I=1.0(NaCl), mixed constants. Determined by titration of mixtures of monomeric pyruvate and dimeric pyruvate of known composition",E3bg,Approximate,T3,,,"pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2862,,A -2862,CC(O)(CC(=O)C(=O)O)C(=O)O,pK2,3.72,25,"I=1.0(NaCl), mixed constants. Determined by titration of mixtures of monomeric pyruvate and dimeric pyruvate of known composition",E3bg,Approximate,T3,,,"pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2862,,A -2863,O=C(O)CC(CC(=O)O)C(=O)O,pK1,3.47,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,C9,,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tricarballylic acid,serjeant,serjeant2863,,A -2863,O=C(O)CC(CC(=O)O)C(=O)O,pK2,4.54,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,C9,,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tricarballylic acid,serjeant,serjeant2863,,A -2863,O=C(O)CC(CC(=O)O)C(=O)O,pK3,5.89,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,C9,,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tricarballylic acid,serjeant,serjeant2863,,A -2864,O=C(O)CC(C(=O)O)C(O)C(=O)O,pK1,3.287,25,,"E3ah, R4",Approximate,H45,,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Isocitric acid,serjeant,serjeant2864,,A -2864,O=C(O)CC(C(=O)O)C(O)C(=O)O,pK2,4.714,25,,"E3ah, R4",Approximate,H45,,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Isocitric acid,serjeant,serjeant2864,,A -2864,O=C(O)CC(C(=O)O)C(O)C(=O)O,pK3,6.396,25,,"E3ah, R4",Approximate,H45,,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Isocitric acid,serjeant,serjeant2864,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK1,2.96,20,I=0.1(NaClO4),E3bg,Approximate,T41,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK2,4.38,20,I=0.1(NaClO4),E3bg,Approximate,T41,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK3,5.68,20,I=0.1(NaClO4),E3bg,Approximate,T41,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK1,2.63,25 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,R4,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK2,4.11,25 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,R4,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK3,5.34,25 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,R4,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK1,2.87,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,C9,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK2,4.35,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,C9,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK3,5.68,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,C9,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK1(D2O),3.44,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7",E3bg,Uncertain,L38,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK2(D2O),5.02,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7",E3bg,Uncertain,L38,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,pK3(D2O),6.55,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7",E3bg,Uncertain,L38,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Citric acid,serjeant,serjeant2865,,A -2870,O=C1CCCCC1,pK1(enol),11.3,25,,KIN,Uncertain,B55,,,Cyclohexanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2870,,A -2870,O=C1CCCCC1,pK1(keto),16.7,25,,KIN,Uncertain,B55,,,Cyclohexanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2870,,A -2871,CCC(=O)CC(C)=O,pK1,9.63,5,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",O5,Approximate,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2871,,A -2871,CCC(=O)CC(C)=O,pK1,9.38,25,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",,,C5,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2871,,A -2871,CCC(=O)CC(C)=O,pK1,9.28,45,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",,,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2871,,A -2871,CCC(=O)CC(C)=O,pK1(enol),8.49,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2871,,A -2871,CCC(=O)CC(C)=O,pK1(keto),9.32,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2871,,A -2871,CCC(=O)CC(C)=O,pK1,9.36,20,C=0.01,E3bg & O5,Approximate,R52,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2871,,A -2872,CC(=O)CCC(C)=O,pK1,18.7,,,KIN,Uncertain,B47,,,"2,5-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2872,,A -2873,CCC/C=C/C(=O)O,pK1(cis),4.63,25,,E3bg,Approximate,M10,,,2-Hexenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2873,,A -2873,CCC/C=C/C(=O)O,pK2(trans),4.75,25,,E3bg,Approximate,M10,,,2-Hexenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2873,,A -2874,CC(=O)C(C)C(C)=O,pK1,10.95,15,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2874,,A -2874,CC(=O)C(C)C(C)=O,pK1,10.87,25,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2874,,A -2874,CC(=O)C(C)C(C)=O,pK1,10.8,35,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2874,,A -2874,CC(=O)C(C)C(C)=O,pK1,10.74,45,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2874,,A -2874,CC(=O)C(C)C(C)=O,pK1,10.7,20,C=0.01,E3bg & O5,Approximate,R52,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2874,,A -2874,CC(=O)C(C)C(C)=O,pK1,11.06,20,C=0.008-0.023,E3bg,Uncertain,S42,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2874,,A -2874,CC(=O)C(C)C(C)=O,pK1(H2O enol),9.16,25,I=0.2,KIN,Uncertain,D1,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2874,,A -2874,CC(=O)C(C)C(C)=O,pK2(D2O enol),9.82,25,I=0.2,KIN,Uncertain,D1,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2874,,A -2875,O=C(O)C1(O)CCCC1,pK1,4.155,25,"I=0.1(NaClO4), concentration constant",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2875,O=C(O)C1(O)CCCC1,pK1,3.97,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,P77,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2875,O=C(O)C1(O)CCCC1,pK1,4.041,25,"I=0.1(NaClO4), concentration constant -I=2.00",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2875,O=C(O)C1(O)CCCC1,pK1,3.924,25,"I=0.1(NaClO4), concentration constant -I=1.00",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2875,O=C(O)C1(O)CCCC1,pK1,3.900,25,"I=0.1(NaClO4), concentration constant -I=0.50",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2875,O=C(O)C1(O)CCCC1,pK1,3.928,25,"I=0.1(NaClO4), concentration constant -I=0.20",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2875,O=C(O)C1(O)CCCC1,pK1,3.967,25,"I=0.1(NaClO4), concentration constant -I=0.10",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2875,O=C(O)C1(O)CCCC1,pK1,4.005,25,"I=0.1(NaClO4), concentration constant -I=0.05",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2875,O=C(O)C1(O)CCCC1,pK1,4.050,25,"I=0.1(NaClO4), concentration constant -I=0.02",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2875,O=C(O)C1(O)CCCC1,pK1,4.076,25,"I=0.1(NaClO4), concentration constant -I=0.01",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2875,,A -2876,CCOC(=O)CC(C)=O,pK1,10.64,25.7,,O5,Uncertain,R53,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethyl acetoacetate,serjeant,serjeant2876,,A -2876,CCOC(=O)CC(C)=O,pK1,10.68,25,C=0.003,E3bg,Approximate,E1l,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethyl acetoacetate,serjeant,serjeant2876,,A -2876,CCOC(=O)CC(C)=O,pK1,10.49,20,C=0.02,E3bg,Uncertain,S42,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethyl acetoacetate,serjeant,serjeant2876,,A -2876,CCOC(=O)CC(C)=O,pK1,10.7,,C=0.02,KIN,Uncertain,B47,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Ethyl acetoacetate,serjeant,serjeant2876,,A -2877,CC(=O)CCCC(=O)O,pK1,4.8,25,,E3bg,Uncertain,C57,,,"hexanoic acid, 5-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2877,,A -2878,O=C(O)C1CCCCO1,pK1,3.80,20,,E3bg,Approximate,D55,,,Tetrahydropyran-2-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2878,,A -2879,CC(C(=O)O)C(C)C(=O)O,pK1(DL),3.92,25,C=0.0005-0.0013,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2879,,A -2879,CC(C(=O)O)C(C)C(=O)O,pK2(DL),6.00,25,C=0.0005-0.0013,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2879,,A -2879,CC(C(=O)O)C(C)C(=O)O,pK1(meso),3.77,25 (assumed),C=0.0006-0.0015,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2879,,A -2879,CC(C(=O)O)C(C)C(=O)O,pK2(meso),5.36,25 (assumed),C=0.0006-0.0015,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2879,,A -2879,CC(C(=O)O)C(C)C(=O)O,pK1(DL),3.82,25,m=0.01,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2879,,A -2879,CC(C(=O)O)C(C)C(=O)O,pK2(DL),5.93,25,m=0.01,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2879,,A -2879,CC(C(=O)O)C(C)C(=O)O,pK1(meso),3.67,25 (assumed),Equation relating pK to temperature is given together with thermodynamic quantities,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2879,,A -2879,CC(C(=O)O)C(C)C(=O)O,pK2(meso),5.30,25 (assumed),Equation relating pK to temperature is given together with thermodynamic quantities,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2879,,A -2880,O=C(O)CCCCC(=O)O,pK1,4.42,20,C=0.005,E3bg/R3a,Approximate,D43,Values in mixed solvents are also given,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK2,5.41,20,C=0.005,E3bg/R3a,Approximate,D43,Values in mixed solvents are also given,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK1,4.44,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK2,5.44,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK1,4.28,25,"I=0.1(NaClO4), concentration constant","E3bg, R3c",Uncertain,Y12,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK2,5.00,25,"I=0.1(NaClO4), concentration constant","E3bg, R3c",Uncertain,Y12,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK1,4.42,25-30,C=0.0005,"E3bg, R3d",Uncertain,H52,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK2,5.41,25-30,C=0.0005,"E3bg, R3d",Uncertain,H52,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK1,4.42,20,"Recalculated from data of J.C. Speakman, J. Chem. Soc., 1940, 855",,Approximate,L59,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK2,5.43,20,"Recalculated from data of J.C. Speakman, J. Chem. Soc., 1940, 855",,Approximate,L59,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK1,4.44,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2880,O=C(O)CCCCC(=O)O,pK2,5.45,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Adipic acid,serjeant,serjeant2880,,A -2881,CC(CCC(=O)O)C(=O)O,pK1,4.36,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2881,,A -2881,CC(CCC(=O)O)C(=O)O,pK2,5.37,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2881,,A -2882,CC(CC(=O)O)CC(=O)O,pK1,4.35,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2882,,A -2882,CC(CC(=O)O)CC(=O)O,pK2,5.44,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2882,,A -2882,CC(CC(=O)O)CC(=O)O,pK1,4.27,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2882,,A -2882,CC(CC(=O)O)CC(=O)O,pK2,5.37,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2882,,A -2883,CCC(C)(C(=O)O)C(=O)O,pK1,2.2,20,"C=0.005 -Values are also given in mixed solvents","E3bg, R3d",Uncertain,D44,,,"propanedioic acid, 2-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2883,,A -2883,CCC(C)(C(=O)O)C(=O)O,pK2,6.55,20 (assumed),"C=0.005 -Values are also given in mixed solvents","E3bg, R3d",Approximate,D44,,,"propanedioic acid, 2-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2883,,A -2884,CC(C)C(C(=O)O)C(=O)O,pK1,2.92,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2884,,A -2884,CC(C)C(C(=O)O)C(=O)O,pK2,5.88,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2884,,A -2884,CC(C)C(C(=O)O)C(=O)O,pK1(D2O),3.43,25 (assumed),C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2884,,A -2884,CC(C)C(C(=O)O)C(=O)O,pK2(D2O),6.36,25 (assumed),C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2884,,A -2884,CC(C)C(C(=O)O)C(=O)O,pK1,2.94,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2884,,A -2884,CC(C)C(C(=O)O)C(=O)O,pK2,5.88,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2884,,A -2885,CCCC(C(=O)O)C(=O)O,pK1,3.00,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2885,,A -2885,CCCC(C(=O)O)C(=O)O,pK2,5.84,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2885,,A -2886,CC(C)(OCC(=O)O)C(=O)O,pK1,3.44,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2886,,A -2886,CC(C)(OCC(=O)O)C(=O)O,pK2,4.87,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2886,,A -2887,CC(OC(C)C(=O)O)C(=O)O,pK1(meso),3.15,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"2,2'-Oxydipropionic acid",serjeant,serjeant2887,,A -2887,CC(OC(C)C(=O)O)C(=O)O,pK2(meso),5.245,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"2,2'-Oxydipropionic acid",serjeant,serjeant2887,,A -2887,CC(OC(C)C(=O)O)C(=O)O,pK1(DL),3.09,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"2,2'-Oxydipropionic acid",serjeant,serjeant2887,,A -2887,CC(OC(C)C(=O)O)C(=O)O,pK2(DL),4.60,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"2,2'-Oxydipropionic acid",serjeant,serjeant2887,,A -2888,CCCC(O)(C(=O)O)C(=O)O,pK1,2.54,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2888,,A -2888,CCCC(O)(C(=O)O)C(=O)O,pK2,4.64,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2888,,A -2889,O=C(O)COCCOCC(=O)O,pK1,3.15,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,6-Dioxaoctanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Ethylenedioxydiacetic acid,serjeant,serjeant2889,,A -2889,O=C(O)COCCOCC(=O)O,pK2,3.97,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,6-Dioxaoctanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Ethylenedioxydiacetic acid,serjeant,serjeant2889,,A -2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,pK1,3.08,25,"I=1.0(NaNO3), concentration constants",E3bg,Uncertain,B107,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Mucic acid,serjeant,serjeant2890,,A -2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,pK2,3.63,25,"I=1.0(NaNO3), concentration constants",E3bg,Uncertain,B107,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Mucic acid,serjeant,serjeant2890,,A -2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,pK1,3.29,,"I=1.0(NaNO3), concentration constants",E3,,M26,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Mucic acid,serjeant,serjeant2890,,A -2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,pK2,4.41,,"I=1.0(NaNO3), concentration constants",E3,,M26,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Mucic acid,serjeant,serjeant2890,,A -2896,CCC(C)(C)C(=O)O,pK1,4.93,25,,CAL,Uncertain,C54,,,"butanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2896,,A -2897,CCCCCC(=O)O,pK1,4.8,25,I=0.01 (KCl),E3bg,Uncertain,C57,,,Hexanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2897,,A -2897,CCCCCC(=O)O,pK1,4.85,not_stated,I=0.01 (KCl),E3bg,Uncertain,C21,,,Hexanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2897,,A -2898,CCCC(C)C(=O)O,pK1,4.742,10,,E3bg,Approximate,C54,,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2898,,A -2898,CCCC(C)C(=O)O,pK1,4.782,25,,E3bg,Approximate,C54,,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2898,,A -2898,CCCC(C)C(=O)O,pK1,4.877,40,,E3bg,Approximate,C54,,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2898,,A -2899,CCC(C)CC(=O)O,pK1,4.752,10,,E3bg,Approximate,C54,,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2899,,A -2899,CCC(C)CC(=O)O,pK1,4.766,25,,E3bg,Approximate,C54,,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2899,,A -2899,CCC(C)CC(=O)O,pK1,4.821,40,,E3bg,Approximate,C54,,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2899,,A -2905,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,pK1,3.76,17,,E,,L60,,,D-gluconic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2905,,A -2906,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,pK1,13.29,25,,KIN,Uncertain,M126,,,D-Mannitol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2906,,A -2907,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,pK1,13.00,60,,KIN,Uncertain,R58,,,Sorbitol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2907,,A -2908,CCCCCCS,pK1,10.3,25,Mixed constant,SOL,Uncertain,D4,,,Hexanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2908,,A -2909,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,pK1,4.5,not_stated,,O5,Uncertain,P9,,,"phenol, pentachloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2909,,A -2910,Oc1c(F)c(F)c(F)c(F)c1F,pK1,5.53,25,Mixed constant,E3d,Uncertain,B79,,,"phenol, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2910,,A -2910,Oc1c(F)c(F)c(F)c(F)c1F,pK1,5.2,not_stated,Mixed constant,O5,Uncertain,P9,,,"phenol, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2910,,A -2911,O=C1C=C(F)C(=O)C(F)=C1F,pK1,1.73,25,Mixed constant,O5,Approximate,W2,,,"1,4-Benzoquinone, 2,3,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2911,,A -2912,O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl,pK1(CO),-8.8,25+0.2,"In aq.H2SO4, H o scale",O6,Uncertain,B41,,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2912,,A -2912,O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl,pK2(OH),1.05,25+0.2,"I=0.5(NaCl), concentration constant",E3bg,Uncertain,B41,,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2912,,A -2912,O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl,pK2,1.09,25,Mixed constant,O5,Approximate,W2,,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2912,,A -2913,O=C1C(O)=C(Br)C(=O)C(Br)=C1Br,pK1,1.1,25,Mixed constant,O5,Approximate,W2,,,"1,4-Benzoquinone, 3,5,6-tribromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2913,,A -2914,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,pK1,5.80,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"1,2-Benzenediol, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2914,,A -2914,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,pK2,10.10,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"1,2-Benzenediol, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2914,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK1,0.66,25,"I=0.5(NaCl-Hcl), concentration constants",O5,Approximate,B40,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK2,2.37,25,"I=0.5(NaCl-Hcl), concentration constants",O5,Approximate,B40,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK1,0.76,25,"I=0.5(NaClO4), concentration constants",O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK2,2.58,25,"I=0.5(NaClO4), concentration constants",O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK1,0.97,25 (assumed),I=2.0(NaClO4),O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK2,2.55,25 (assumed),I=2.0(NaClO4),O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK1,1.0,25,"C=0.00003, I=1.0(NaClO4), mixed constants",O5,Uncertain,B86,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK2,2.64,25 (assumed),"C=0.00003, I=1.0(NaClO4), mixed constants",O5,Approximate,B86,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK1,0.81,25,"I=0.15, concentration constants",O6,Uncertain,C1,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK2,2.72,25,"I=0.15, concentration constants",O6,Uncertain,C1,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK1,0.56,20,"C=0.00002, I=0.1, concentration constants",O5,Uncertain,N21,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK2,2.97,20 (assumed),"C=0.00002, I=0.1, concentration constants",O5,Approximate,N21,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK1,0.73,25,"C=0.00002, I=0.1, concentration constants",O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK2,3.08,25,"C=0.00002, I=0.1, concentration constants",O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,pK2,2.75,25,I=0.37(NaClO4),O5,Uncertain,L13,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chloranilic acid,serjeant,serjeant2915,,A -2917,O=C1C(O)=C(F)C(=O)C(O)=C1F,pK1,1.40,25,Mixed constants,O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-difluoro-3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2917,,A -2917,O=C1C(O)=C(F)C(=O)C(O)=C1F,pK2,3.30,25,Mixed constants,O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-difluoro-3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2917,,A -2918,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],pK2,-0.5,25,Conditions not stated,,Uncertain,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2918,,A -2918,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],pK1,-3.0,25,Conditions not stated,O6,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2918,,A -2918,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],pK2,-0.5,25,Conditions not stated,O6,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2918,,A -2919,Oc1c(Cl)cc(Cl)cc1Cl,pK1,6.23,25,C=0.0016,E3bg,Approximate,F17,,,"phenol, 2,4,6-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2919,,A -2921,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,pK1,0.33,25,C=0.00005,O5,Approximate,D20,,- Other values in M100 and P16,"phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picric acid,serjeant,serjeant2921,,A -2921,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,pK1,0.27,20,"C=0.0001, aq.HClO4, Ho values",O6,Uncertain,T58,,- Other values in M100 and P16,"phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picric acid,serjeant,serjeant2921,,A -2921,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,pK1,0.373,25,I=0.1,O6,Uncertain,W30,,- Other values in M100 and P16,"phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picric acid,serjeant,serjeant2921,,A -2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,pK1,0.06,25,"C=0.00005, I=0.1(NH4ClO4)",O6,Uncertain,W30,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Styphnic acid,serjeant,serjeant2922,,A -2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,pK2,4.227,25 (assumed),"C=0.00008, I=0.05-0.005",O5,Approximate,W30,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Styphnic acid,serjeant,serjeant2922,,A -2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,pK1,1.74,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Styphnic acid,serjeant,serjeant2922,,A -2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,pK2,4.86,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Styphnic acid,serjeant,serjeant2922,,A -2923,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,pK1,1.26,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Phloroglucinol, trinitro",serjeant,serjeant2923,,A -2923,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,pK2,4.16,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Phloroglucinol, trinitro",serjeant,serjeant2923,,A -2923,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,pK3,7.66,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Phloroglucinol, trinitro",serjeant,serjeant2923,,A -2924,O=c1ncc2nccnc2[nH]1,pK3,13.03,20,Equilibrium between hydrated mononanion and dianion,O5,Uncertain,B170,,,Pteridin-2(1H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2924,,A -2924,O=c1ncc2nccnc2[nH]1,pK3,14.11,20,Equilibrium between the anhydrous/hydrated monoanion mixture and dianion,O5,Uncertain,B170,,,Pteridin-2(1H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2924,,A -2925,O=c1cnc2ncncc2[nH]1,pK3,12.70,20,Equilibrium between hydrated monoanion and dianion,O5,Uncertain,B170,,,Pteridin-6(5H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2925,,A -2925,O=c1cnc2ncncc2[nH]1,pK3,14.2,20,Equilibrium between the anhydrous/hydrated monoanion mixture and dianion,O5,Uncertain,B170,,,Pteridin-6(5H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2925,,A -2926,Oc1cccc(Cl)c1Cl,pK1,7.696,25,C=0.0001,O5a,Approximate,R28,,,"phenol, 2,3-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2926,,A -2927,Oc1ccc(Cl)cc1Cl,pK1,7.892,25,C=0.00006,O5a,Approximate,R28,,,"phenol, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2927,,A -2927,Oc1ccc(Cl)cc1Cl,pK1,7.7,25,"C=0.0001-0.002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2927,,A -2928,Oc1cc(Cl)ccc1Cl,pK1,7.508,25,C=0.00005,O5a,Approximate,R28,,,"phenol, 2,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2928,,A -2929,Oc1c(Cl)cccc1Cl,pK1,6.786,25,C=0.00005,O5a,Reliable,P1,,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2929,,A -2929,Oc1c(Cl)cccc1Cl,pK1,6.791,25,C=0.00005,O5a,Reliable,R28,,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2929,,A -2929,Oc1c(Cl)cccc1Cl,pK1,6.81,25,C=0.005,E3bg,Approximate,F17,,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2929,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.585,25,C=0.00006,O5a,Approximate,R28,,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.63,25,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.930,5,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.848,10,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.774,15,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.701,20,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.566,30,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.500,35,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.437,40,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.38,45,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2930,Oc1ccc(Cl)c(Cl)c1,pK1,8.329,50,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2930,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,8.185,25,C=0.0002,O5a,Reliable,R28,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,8.179,25,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,8.447,5,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,8.376,10,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,8.311,15,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,8.243,20,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,8.120,30,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,8.063,35,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,8.013,40,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,7.965,45,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2931,Oc1cc(Cl)cc(Cl)c1,pK1,7.922,50,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2931,,A -2932,Oc1ccc(Br)cc1Br,pK1,7.790,25,C 0.0002,O5a,Reliable,R29,,,"phenol, 2,4-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2932,,A -2933,Oc1c(Br)cccc1Br,pK1,6.674,25,"C, 0.000032",O5a,Approximate,R29,,,"phenol, 2,6-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2933,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,8.056,25,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,8.375,5,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,8.284,10,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,8.200,15,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,8.125,20,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,7.995,30,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,7.941,35,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,7.893,40,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,7.850,45,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2934,Oc1cc(Br)cc(Br)c1,pK1,7.813,50,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2934,,A -2935,Oc1cc(I)cc(I)c1,pK1,8.103,25,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2935,Oc1cc(I)cc(I)c1,pK1,8.432,5,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2935,Oc1cc(I)cc(I)c1,pK1,8.338,10,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2935,Oc1cc(I)cc(I)c1,pK1,8.252,15,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2935,Oc1cc(I)cc(I)c1,pK1,8.175,20,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2935,Oc1cc(I)cc(I)c1,pK1,8.040,30,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2935,Oc1cc(I)cc(I)c1,pK1,7.983,35,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2935,Oc1cc(I)cc(I)c1,pK1,7.933,40,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2935,Oc1cc(I)cc(I)c1,pK1,7.889,45,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2935,Oc1cc(I)cc(I)c1,pK1,7.851,50,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2935,,A -2936,O=c1cccc2[nH]onc1-2,pK1,6.83,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoxadiazol-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2936,,A -2937,O=c1ccc2no[nH]c-2c1,pK1,7.28,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoxadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2937,,A -2938,O=c1ccc2no[nH]c-2c1,pK1,7.28,25,,O,,D6,,,"2,1,3-Benzoxadiazol-6(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2938,,A -2939,O=c1cccc2[nH]onc1-2,pK1,6.83,25,,O,,D6,,,"2,1,3-Benzoxadiazol-7(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2939,,A -2940,O=c1[nH]c(=O)c2nccnc2[nH]1,pK1,7.95,20,C=0.001,E3bg,Approximate,P41,,,"Pteridine-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2940,,A -2940,O=c1[nH]c(=O)c2nccnc2[nH]1,pK1,7.91,20,C=0.01,E3bg,Approximate,A24,,,"Pteridine-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2940,,A -2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,pK1,5.58,20,Anhydrous. C=0.001,O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2941,,A -2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,pK2,8.64,20,Anhydrous. C=0.001,O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2941,,A -2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,pK1,8.55,20 (assumed),"Equilibrium pK, partial covalent hydration",O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2941,,A -2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,pK2,9.69,20 (assumed),"Equilibrium pK, partial covalent hydration",O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2941,,A -2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,pK1,8.84,20,Covalently hydrated species,,Approximate,I5,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2941,,A -2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,pK2,10.29,20,Covalently hydrated species,,Approximate,I5,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2941,,A -2942,O=c1cnc2c[nH]c(=O)[nH]c-2n1,pK1,5.83,20,C=0.005,E3bg,Approximate,A29,,,"Pteridine-2,7(1H,3H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2942,,A -2942,O=c1cnc2c[nH]c(=O)[nH]c-2n1,pK2,10.07,20,C=0.005,E3bg,Approximate,A29,,,"Pteridine-2,7(1H,3H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2942,,A -2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,pK1,6.05,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2943,,A -2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,pK2,9.51,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2943,,A -2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,pK1,6.40,20 (assumed),Equilibrium partial covalent hydration,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2943,,A -2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,pK2,9.51,20 (assumed),Equilibrium partial covalent hydration,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2943,,A -2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,pK1,8.34,20 (assumed),Covalently hydrated species,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2943,,A -2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,pK2,10.08,20 (assumed),Covalently hydrated species,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2943,,A -2944,O=c1cnc2c(=O)nc[nH]c2[nH]1,pK1,6.08,20,C=0.0013,E3bg,Approximate,A22,,,"Pteridine-4,7(1H,8H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2944,,A -2944,O=c1cnc2c(=O)nc[nH]c2[nH]1,pK2,9.62,20,C=0.0013,E3bg,Approximate,A22,,,"Pteridine-4,7(1H,8H)-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2944,,A -2945,Oc1cc(Cl)c(O)c(Cl)c1,pK1,7.38,13.6,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2945,,A -2945,Oc1cc(Cl)c(O)c(Cl)c1,pK1,7.34,20.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2945,,A -2945,Oc1cc(Cl)c(O)c(Cl)c1,pK1,7.30,26.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2945,,A -2945,Oc1cc(Cl)c(O)c(Cl)c1,pK2,10.16,12.7,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2945,,A -2945,Oc1cc(Cl)c(O)c(Cl)c1,pK2,10.06,19.4,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2945,,A -2945,Oc1cc(Cl)c(O)c(Cl)c1,pK2,9.99,25.1,Thermodynamic quantities are derived from these results,O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2945,,A -2946,O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1,pK1,5.85,20,,E3bg,Approximate,P43,,,"Pteridine-2,4,6(1H,3H,5H)-trione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2946,,A -2946,O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1,pK2,9.43,20,,E3bg,Approximate,P43,,,"Pteridine-2,4,6(1H,3H,5H)-trione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2946,,A -2948,O=C(O)c1n[nH]c2c(=O)nc[nH]c12,pK1,3.6,,Conditions not stated,E3bg,Uncertain,R27,,,"1H-Pyrazolo[4,3-d]pyrimidine-3-carboxylic acid, 4,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2948,,A -2949,O=C(O)c1csccc1=O,pK1,4.1,25,,C2,Uncertain,S11,,,"1-Thiacyclohexa-2,5-diene-3-carboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2949,,A -2950,O=C(O)c1nccnc1C(=O)O,pK1,0.9,,Conditions not stated,O5 & E3bg,Uncertain,M56,,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2950,,A -2950,O=C(O)c1nccnc1C(=O)O,pK2,2.20,,Conditions not stated,O5 & E3bg,Uncertain,M56,,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2950,,A -2950,O=C(O)c1nccnc1C(=O)O,pK2,3.57,,Conditions not stated,O,,S12,,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2950,,A -2951,O=C(O)c1cnc(C(=O)O)cn1,pK1,2.29,,,O,,S12,,,"2,5-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2951,,A -2952,O=C(O)c1cnncc1C(=O)O,pK1,3.30,,Conditions not stated,E3bg,Uncertain,M56,,,"4,5-Pyridazinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2952,,A -2953,O=C(O)c1cscc1C(=O)O,pK1,2.81,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Thiophenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2953,,A -2953,O=C(O)c1cscc1C(=O)O,pK2,6.93,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Thiophenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2953,,A -2954,O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-],pK1,4.96,25,C=0.0002,O5,Approximate,R34,,,"phenol, 2,3-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2954,,A -2954,O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-],pK1,4.98,25 (assumed),C=0.0002,E3bg,Approximate,R34,,,"phenol, 2,3-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2954,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,4.073,25,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,4.1,25,C=0.0002,O5,Approximate,M19,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,3.93,25 (assumed),I=0.1,O5,Approximate,M19,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,4.07,25,"C=0.002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,4.12,25,"C=0.002, I=0.5, mixed constant",E3bg,Approximate,G21,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1(D2O),4.68,25 (assumed),"C=0.002, I=0.5, mixed constant",E3bg,Approximate,G21,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,4.07,25,I<0.07,O3,Approximate,B51,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1(D2O),4.59,25 (assumed),Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,4.06,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1(D2O),4.55,25 (assumed),Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,4.017,35,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,3.947,50,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,3.910,60,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,3.873,75,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,pK1,3.854,90,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2955,,A -2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,pK1,5.21,25,C=0.0001,O5,Approximate,R34,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2956,,A -2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,pK1,5.04,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2956,,A -2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,pK1,5.212,25,"C=0.00001-0.0001, I=0.1, mixed constant",,,S88,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2956,,A -2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,pK1,5.2,25,I<0.07,O3,Approximate,B51,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2956,,A -2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,pK1(D2O),5.73,25 (assumed),Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2956,,A -2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,pK1,5.19,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2956,,A -2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,pK1(D2O),5.7,25 (assumed),Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2956,,A -2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,pK1,3.695,25,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2957,,A -2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,pK1,3.73,25,I<0.07,O3,Approximate,B51,,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2957,,A -2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,pK1(D2O),4.22,25 (assumed),Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2957,,A -2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,pK1,3.652,35,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2957,,A -2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,pK1,3.611,50,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2957,,A -2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,pK1,3.593,60,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2957,,A -2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,pK1,3.582,75,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2957,,A -2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,pK1,3.578,90,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2957,,A -2958,O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-],pK1,5.42,25,C=0.00007,O5,Approximate,R34,,,"phenol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2958,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.684,25,m=0.0004,O5a,Reliable,R31,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1(D2O),7.305,25,m=0.0004,O5a,Reliable,R31,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.69,25,C=0.0005,O5,Approximate,R34,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.66,25 (assumed),C=0.0005,E3bg,Approximate,R34,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.732,25,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.937,5,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.884,10,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.831,15,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.780,20,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.686,30,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.644,35,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.604,40,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.567,45,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.531,50,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.495,55,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,pK1,6.466,60,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2959,,A -2960,O=C(O)c1cc([N+](=O)[O-])cc[n+]1[O-],pK1,1.78,,C=0.04 or 0.001 (?),E,,K51,,,"2-Pyridinecarboxylic acid, N-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2960,,A -2961,O=C(O)c1c[n+]([O-])ccc1[N+](=O)[O-],pK(N+-OH),0.50,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2961,,A -2962,O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-],pK1,4.02,30,"I=0.1(NaClO4), mixed constant",E,Uncertain,M59,,,"1,2-Benzenediol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2962,,A -2962,O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-],pK2,8.24,30,"I=0.1(NaClO4), mixed constant",E,Uncertain,M59,,,"1,2-Benzenediol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2962,,A -2963,O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,pK1,3.32,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2963,,A -2963,O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,pK2,9.86,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2963,,A -2964,O=C1C(O)=C(S(=O)(=O)O)C(=O)C(O)=C1S(=O)(=O)O,pK1,0.75,25,"I=0.5(HCl-NaCl), concentration constants",,Uncertain,B42,,,"1,4-Cyclohexadiene-1,4-disulfonic acid, 2,5-dihydroxy-3,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Euthiochronic acid,serjeant,serjeant2964,,A -2964,O=C1C(O)=C(S(=O)(=O)O)C(=O)C(O)=C1S(=O)(=O)O,pK2,3.81,25,"I=0.5(HCl-NaCl), concentration constants",,Uncertain,B42,,,"1,4-Cyclohexadiene-1,4-disulfonic acid, 2,5-dihydroxy-3,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Euthiochronic acid,serjeant,serjeant2964,,A -2968,O=Cc1ccccn1,pK1,3.84,25,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2968,,A -2968,O=Cc1ccccn1,pK2,12.68,25,C=0.0002 (pK of hydrated aldehyde),O5,Uncertain,G43,,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2968,,A -2968,O=Cc1ccccn1,pK1,4.13,5,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2968,,A -2968,O=Cc1ccccn1,pK1,4.00,15,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2968,,A -2968,O=Cc1ccccn1,pK1,3.76,30,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2968,,A -2968,O=Cc1ccccn1,pK1,3.57,40,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2968,,A -2968,O=Cc1ccccn1,pK1,3.42,50,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2968,,A -2968,O=Cc1ccccn1,pK1,3.25,60,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2968,,A -2969,O=Cc1cccnc1,pK1,13.0,30,"I=0.1 (KCl), mixed constant (pK of hydrated species)",E3bg,Very uncertain,E18,,,3-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2969,,A -2970,O=Cc1ccncc1,pK1,12.05,30,"I=0.1 (KCl), mixed constant (pK of hydrated species)",E3bg,Uncertain,E18,,,4-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant2970,,A -2971,Nc1nc(=O)c2nccnc2[nH]1,pK1,2.20,20,,E3bg & O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2971,,A -2971,Nc1nc(=O)c2nccnc2[nH]1,pK2,7.86,20,,E3bg & O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2971,,A -2972,Cc1n[nH]c2ncnc(=O)c-2n1,pK1,7.00,20,"C<0.0001, I=0.01, mixed constant",O5,Approximate,B141,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant2972,,A -2973,Oc1ccccc1Cl,pK1,8.555,25,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.527,25,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.48,25,"C=0.00004, I=0.01",CAL,Approximate,O6,Thermodynamic quantities are also given,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.25,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.53,25,C~0.0002,O5,Approximate,B77,,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.34,25,"C~0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK(excited),3.3,,pK of electronically excited singlet state calculated assuming pK=8.5 in ground state,FLU/O5,Very uncertain,B25,,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.827,5,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.747,10,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.675,15,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.611,20,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.507,30,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.465,35,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.430,40,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.400,45,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.377,50,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.770,5,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.698,10,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.634,15,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.572,20,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.473,30,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2973,Oc1ccccc1Cl,pK1,8.404,35,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2973,,A -2974,Oc1cccc(Cl)c1,pK1,9.119,25,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,9.08,25,m=0.00018,CAL,Approximate,O6,Thermodynamic quantities are also given,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,9.13,25,C=0.0002,O5,Approximate,B77,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,8.76,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,8.8,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,9.13,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK(excited),4.0,,"pK of electronically excited singlet state, calculated assuming pK=0.1 in ground state",FLU/05,Very uncertain,B25,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,9.332,10,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,9.258,15,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,9.186,20,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,9.055,30,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,8.995,35,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,8.938,40,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,8.883,45,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,8.833,50,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,8.784,55,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2974,Oc1cccc(Cl)c1,pK1,8.739,60,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2974,,A -2975,Oc1ccc(Cl)cc1,pK1,9.406,25.9,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.38,25,C=0.004-0.04,CAL,Approximate,"F8, O6",Thermodynamic quantities are also given,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.42,25,C=0.0002,O5,Approximate,B77,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.16,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.1,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.35,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,3.5,,pK of electronically excited singlet state calculated assuming pK=9.4 in ground state,FLU/05,Very uncertain,B25,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.564,15.9,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.261,37.6,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.164,47.2,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.041,57.2,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2975,Oc1ccc(Cl)cc1,pK1,9.045,59.3,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2975,,A -2976,Oc1ccccc1Br,pK1,8.452,25,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.44,25,C=0.00029,O5,Approximate,B77,,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.22,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.33,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.705,5,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.634,10,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.569,15,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.508,20,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.400,30,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.352,35,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.308,40,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.268,45,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2976,Oc1ccccc1Br,pK1,8.23,50,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2976,,A -2977,Oc1cccc(Br)c1,pK1,9.031,25,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,9.03,25,C=0.0003,O5,Approximate,B77,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,9.00,25,C=0.00023,O3,Approximate,A67,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,8.75,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,9.06,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,9.249,10,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,9.172,15,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,9.099,20,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,8.967,30,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,8.907,35,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,8.853,40,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,8.801,45,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,8.753,50,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,8.708,55,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2977,Oc1cccc(Br)c1,pK1,8.666,60,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2977,,A -2978,Oc1ccc(Br)cc1,pK1,9.366,23.6,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.36,25,C=0.0003,O5,Approximate,B77,,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.06,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.17,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.35,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1(D2O),9.94,25 (assumed),"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1(excited),2.9,,pK of electronically excited singlet state calculated assuming in ground state,FLU/05,Very uncertain,B25,,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.641,5.7,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.581,9.4,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.481,15.1,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.244,31.9,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.152,39.7,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.073,45.3,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,9.019,50.8,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,8.971,56.0,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2978,Oc1ccc(Br)cc1,pK1,8.947,58.6,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,- Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2978,,A -2979,Oc1ccccc1I,pK1,8.513,25,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.51,25,C=0.00012,O5,Approximate,B77,,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.44,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.765,5,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.694,10,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.628,15,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.568,20,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.463,30,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.418,35,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.377,40,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.340,45,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2979,Oc1ccccc1I,pK1,8.306,50,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2979,,A -2980,Oc1cccc(I)c1,pK1,9.033,25,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,9.06,25,C=0.00023,O5,Approximate,B77,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,8.74,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,9.261,10,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,9.180,15,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,9.104,20,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,8.967,30,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,8.905,35,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,8.848,40,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,8.794,45,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,8.744,50,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,8.697,55,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2980,Oc1cccc(I)c1,pK1,8.653,60,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2980,,A -2981,Oc1ccc(I)cc1,pK1,9.327,24.5,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2981,Oc1ccc(I)cc1,pK1,9.3,25,C=0.00023,O5,Approximate,B77,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2981,Oc1ccc(I)cc1,pK1,9.21,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2981,Oc1ccc(I)cc1,pK1,9.538,10.0,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2981,Oc1ccc(I)cc1,pK1,9.519,11.7,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2981,Oc1ccc(I)cc1,pK1,9.444,16.5,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2981,Oc1ccc(I)cc1,pK1,9.206,33.8,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2981,Oc1ccc(I)cc1,pK1,9.126,41.9,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2981,Oc1ccc(I)cc1,pK1,9.053,50.0,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2981,Oc1ccc(I)cc1,pK1,8.994,55.7,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2981,,A -2982,Oc1ccccc1F,pK1,8.7,25,C=0.00045,O5,Approximate,B77,,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2982,,A -2982,Oc1ccccc1F,pK1,8.49,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2982,,A -2982,Oc1ccccc1F,pK1,8.73,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,C80,Thermodynamic quantities are also given,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2982,,A -2983,Oc1cccc(F)c1,pK1,9.21,25,C=0.00045,O5,Approximate,B77,,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2983,,A -2983,Oc1cccc(F)c1,pK1,9.29,25,C=0.00045,O5,Approximate,C80,Thermodynamic quantities are also given,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2983,,A -2983,Oc1cccc(F)c1,pK1,8.81,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2983,,A -2984,Oc1ccc(F)cc1,pK1,9.91,25,C=0.0002,O5,Approximate,B77,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2984,,A -2984,Oc1ccc(F)cc1,pK1,9.89,25,C=0.0002,O5,Approximate,C80,Thermodynamic quantities are also given,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2984,,A -2984,Oc1ccc(F)cc1,pK1,9.75,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2984,,A -2984,Oc1ccc(F)cc1,pK1,9.46,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2984,,A -2984,Oc1ccc(F)cc1,pK(excited),3.5,,pK of electronically excited singlet state calculated assuming pK=9.8 in ground state,FLU/05,Very uncertain,B25,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2984,,A -2986,O=Nc1ccc(O)cc1,pK1,6.361,25,"m=0.00007, I=0.01-0.04",O5a,Reliable,F12,,,"phenol, 4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2986,,A -2987,O=C(O)c1ccccn1,pK1,1.03,25,"C=0.01, I=0.11(NaClO4), mixed constants",E3bg,Uncertain,D61,,- Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picolinic acid,serjeant,serjeant2987,,A -2987,O=C(O)c1ccccn1,pK2,5.30,25 (assumed),"C=0.01, I=0.11(NaClO4), mixed constants",E3bg,Approximate,D61,,- Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picolinic acid,serjeant,serjeant2987,,A -2987,O=C(O)c1ccccn1,pK1,1.07,25,"C=0.05, I=0.5(NaClO4), concentration constants",E3bg,Uncertain,M105,,- Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picolinic acid,serjeant,serjeant2987,,A -2987,O=C(O)c1ccccn1,pK2,5.25,25 (assumed),"C=0.05, I=0.5(NaClO4), concentration constants",E3bg,Approximate,M105,,- Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picolinic acid,serjeant,serjeant2987,,A -2987,O=C(O)c1ccccn1,pK1,1.36,25,I=3.0(KBr),E3bg,Uncertain,P6,,- Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picolinic acid,serjeant,serjeant2987,,A -2987,O=C(O)c1ccccn1,pK2,5.80,25 (assumed),I=3.0(KBr),E3bg,Approximate,P6,,- Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picolinic acid,serjeant,serjeant2987,,A -2987,O=C(O)c1ccccn1,pK1,1.5,18+2,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,- Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picolinic acid,serjeant,serjeant2987,,A -2987,O=C(O)c1ccccn1,pK2,5.43,18+2,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,- Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picolinic acid,serjeant,serjeant2987,,A -2987,O=C(O)c1ccccn1,pK2,5.20,25,"C=0.01 or 0.001, I=0.1(KNO3), concentration constant",E3bg,Approximate,T28,,- Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Picolinic acid,serjeant,serjeant2987,,A -2988,O=C(O)c1cccnc1,pK2,4.78,25,"C=0.00015, I=1.0, mixed constant",O5,Uncertain,S19,,,3-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Nicotinic acid,serjeant,serjeant2988,,A -2988,O=C(O)c1cccnc1,pK2,4.89,,"C=0.00015, I=1.0, mixed constant",E,,K51,,,3-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Nicotinic acid,serjeant,serjeant2988,,A -2989,O=C(O)c1ccncc1,pK1,4.90,,,E,,K51,,,4-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isonicotinic acid,serjeant,serjeant2989,,A -2992,Oc1ccc(Cl)cc1O,pK1,8.62,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,,- Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2992,,A -2992,Oc1ccc(Cl)cc1O,pK2,12.55,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,,- Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2992,,A -2992,Oc1ccc(Cl)cc1O,pK1,8.43,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,,- Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2992,,A -2992,Oc1ccc(Cl)cc1O,pK2,11.54,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,,- Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2992,,A -2992,Oc1ccc(Cl)cc1O,pK1,8.7,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,,- Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2992,,A -2992,Oc1ccc(Cl)cc1O,pK2,12.4,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,,- Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2992,,A -2993,Oc1ccc(O)c(Cl)c1,pK1,8.91,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2993,,A -2993,Oc1ccc(O)c(Cl)c1,pK2,10.86,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2993,,A -2993,Oc1ccc(O)c(Cl)c1,pK1,8.81,23,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2993,,A -2993,Oc1ccc(O)c(Cl)c1,pK2,10.78,23,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2993,,A -2994,Oc1ccc(Br)cc1O,pK1,8.7,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"1,2-Benzenediol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2994,,A -2994,Oc1ccc(Br)cc1O,pK2,12.4,25 (assumed),"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"1,2-Benzenediol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2994,,A -2995,Oc1ccc(O)c(Br)c1,pK1,8.78,13,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2995,,A -2995,Oc1ccc(O)c(Br)c1,pK2,10.77,13,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2995,,A -2995,Oc1ccc(O)c(Br)c1,pK1,8.67,22,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2995,,A -2995,Oc1ccc(O)c(Br)c1,pK2,10.68,22,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2995,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.23,25,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.22,25,C=0.004-0.04,CAL,Approximate,F8,Thermodynamic quantities are also given,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.21,25,C=0.004-0.04,O5,Approximate,B77,,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.25,25,C=0.0002,O5,Approximate,M19,,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.06,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.08,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.04,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.08,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.22,25,"C=0.0002, I=0.5, mixed constant",E3bg,Approximate,G21,,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1(D2O),7.82,25 (assumed),"C=0.0002, I=0.5, mixed constant",E3bg,Approximate,G21,,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.499,5,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.424,10,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.353,15,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.293,20,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.180,30,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.135,35,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.085,40,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,7.043,45,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,6.993,50,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,6.966,55,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2996,O=[N+]([O-])c1ccccc1O,pK1,6.931,60,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,"- Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2996,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.355,25,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.36,25,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.35,25,C=0.004-0.04,CAL,Approximate,F8,Thermodynamic quantities are also given,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.12,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.04,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.23,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.18,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.663,5,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.547,10,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.475,15,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.423,20,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.284,30,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.232,35,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.167,40,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.111,45,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.624,5,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.553,10,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.485,15,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.421,20,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.303,30,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.249,35,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.198,40,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.149,45,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2997,O=[N+]([O-])c1cccc(O)c1,pK1,8.103,50,C=0.00038,O5a,Reliable,B97,,- Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2997,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.156,25,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.14,25,C=0.004-0.04,CAL,Approximate,F8,Thermodynamic quantities are given,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.151,25,m=0.00007,O5a,Reliable,F12,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.16,25,C=0.0002,O5,Approximate,M19,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,6.98,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.02,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,6.89,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,6.96,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.14,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,G21,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1(D2O),7.72,25 (assumed),"I=0.5(KNO3), mixed constant",E3bg,Approximate,G21,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.501,0,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.425,5,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.35,10,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.281,15,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.216,20,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.101,30,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.046,35,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,7.001,40,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,6.958,45,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,6.914,50,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,6.875,55,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2998,O=[N+]([O-])c1ccc(O)cc1,pK1,6.839,60,,O5,Reliable,A47,,- Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2998,,A -2999,O=C(O)c1ncccc1O,pK2,5.17,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2999,,A -2999,O=C(O)c1ncccc1O,pK3,10.76,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant2999,,A -3001,O=C(O)c1ccncc1O,pK1,0.10,25,"I=0.1 (KCl), mixed constants",O5,Approximate,F35a,,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3001,,A -3001,O=C(O)c1ccncc1O,pK3,11.30,25,"I=0.1 (KCl), mixed constants",O5,Approximate,F35a,,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3001,,A -3001,O=C(O)c1ccncc1O,pK2,4.83,25 (assumed),"I=0.1 (KCl), mixed constants",E3bg,Approximate,F35a,,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3001,,A -3002,O=C(O)c1cccc[n+]1[O-],pK1,3.64,,,E,,K51,,,2-Pyridinecarboxylic acid N-oxide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Picolinic acid N-oxide,serjeant,serjeant3002,,A -3004,O=C(O)c1cc[n+]([O-])cc1,pK1,2.90,,,E,,K51,,,4-Pyridinecarboxylic acid N-oxide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Isonicotinic acid N-oxide,serjeant,serjeant3004,,A -3008,O=c1cc(CCl)occ1O,pK2,7.40,25,"I=0.5(NaCl), mixed constant",E3bg & O5,Approximate,C46,,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chlorokojic acid,serjeant,serjeant3008,,A -3008,O=c1cc(CCl)occ1O,pK1(CO),-1.71,25,"In aq.H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chlorokojic acid,serjeant,serjeant3008,,A -3008,O=c1cc(CCl)occ1O,pK2(OH),7.70,25 (assumed),I=0.01-0.5(NaCl),E3bg,Approximate,C47,,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chlorokojic acid,serjeant,serjeant3008,,A -3009,O=c1cc(CI)occ1O,pK2,7.50,25,"I=0.5(NaCl), mixed constant",E3bg & O5,Approximate,C46,,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Iodokojic acid,serjeant,serjeant3009,,A -3009,O=c1cc(CI)occ1O,pK1(CO),-1.60,25,"In aq. H2SO4 solution, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Iodokojic acid,serjeant,serjeant3009,,A -3009,O=c1cc(CI)occ1O,pK2(OH),7.80,25 (assumed),I=0.01-0.5(NaCl),E3bg,Approximate,C47,,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Iodokojic acid,serjeant,serjeant3009,,A -3010,O=[N+]([O-])c1cccc(O)c1O,pK1,6.50,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3010,,A -3010,O=[N+]([O-])c1cccc(O)c1O,pK2,11.48,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3010,,A -3010,O=[N+]([O-])c1cccc(O)c1O,pK1,6.49,25,I=0.1(NaClO4),O5,Uncertain,S128,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3010,,A -3010,O=[N+]([O-])c1cccc(O)c1O,pK2,11.83,25,I=0.1(NaClO4),O5,Uncertain,S128,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3010,,A -3010,O=[N+]([O-])c1cccc(O)c1O,pK1,6.76,20,"I=0.1, mixed constants",E3bg,Uncertain,N24,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3010,,A -3010,O=[N+]([O-])c1cccc(O)c1O,pK2,11.78,20,"I=0.1, mixed constants",E3bg,Uncertain,N24,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3010,,A -3011,O=[N+]([O-])c1ccc(O)c(O)c1,pK1,6.78,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,,- Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3011,,A -3011,O=[N+]([O-])c1ccc(O)c(O)c1,pK2,10.90,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,,- Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3011,,A -3011,O=[N+]([O-])c1ccc(O)c(O)c1,pK1,6.59,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,,- Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3011,,A -3011,O=[N+]([O-])c1ccc(O)c(O)c1,pK2,10.75,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,,- Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3011,,A -3011,O=[N+]([O-])c1ccc(O)c(O)c1,pK1,7.19,19,I=0.1,E3bg,Uncertain,S128,,- Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3011,,A -3011,O=[N+]([O-])c1ccc(O)c(O)c1,pK2,11.29,19,I=0.1,E3bg,Uncertain,S128,,- Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3011,,A -3011,O=[N+]([O-])c1ccc(O)c(O)c1,pK1,6.63,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,- Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3011,,A -3011,O=[N+]([O-])c1ccc(O)c(O)c1,pK2,10.59,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,- Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3011,,A -3012,O=[N+]([O-])c1c(O)cccc1O,pK1,6.37,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3012,,A -3012,O=[N+]([O-])c1c(O)cccc1O,pK2,9.46,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3012,,A -3013,O=[N+]([O-])c1ccc(O)cc1O,pK1,6.15,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3013,,A -3013,O=[N+]([O-])c1ccc(O)cc1O,pK2,9.37,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3013,,A -3014,O=[N+]([O-])c1cc(O)cc(O)c1,pK1,6.59,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3014,,A -3014,O=[N+]([O-])c1cc(O)cc(O)c1,pK2,9.24,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3014,,A -3015,O=[N+]([O-])c1cc(O)ccc1O,pK1,7.57,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3015,,A -3015,O=[N+]([O-])c1cc(O)ccc1O,pK1,7.47,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3015,,A -3015,O=[N+]([O-])c1cc(O)ccc1O,pK2,10.11,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3015,,A -3015,O=[N+]([O-])c1cc(O)ccc1O,pK1,7.37,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3015,,A -3015,O=[N+]([O-])c1cc(O)ccc1O,pK1,7.47,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3015,,A -3015,O=[N+]([O-])c1cc(O)ccc1O,pK2,10.11,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3015,,A -3016,O=C(O)c1c[n+]([O-])ccc1O,pK(N+-OH),3.08,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3016,,A -3017,Nc1[nH]c(=O)c(C(=O)O)nc1C=O,pK1,3.71,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"2-Pyrazinecarboxylic acid, 5-amino-6-formyl-3,4-dihydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3017,,A -3017,Nc1[nH]c(=O)c(C(=O)O)nc1C=O,pK2,7.63,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"2-Pyrazinecarboxylic acid, 5-amino-6-formyl-3,4-dihydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3017,,A -3020,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK1,1.00,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 2-amino-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3020,,A -3021,Sc1cccc(Cl)c1,pK1,5.780,25,m=0.0001,O5a,Reliable,D28,,,"benzenethiol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3021,,A -3022,Sc1ccc(Cl)cc1,pK1,6.135,25,m=0.001,O5a,Reliable,D28,,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3022,,A -3022,Sc1ccc(Cl)cc1,pK1,5.7,35,I=1.0,O5,Approximate,M81,,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3022,,A -3022,Sc1ccc(Cl)cc1,pK1,5.9,,Conditions not stated,O5,Uncertain,D9,,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3022,,A -3023,Sc1ccc(Br)cc1,pK1,6.02,25,m=0.0001,O5a,Reliable,D28,,,"benzenethiol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3023,,A -3025,ON=Cc1cccnc1,pK1(NH),4.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,3-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3025,,A -3025,ON=Cc1cccnc1,pK2(NOH),10.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,3-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3025,,A -3025,ON=Cc1cccnc1,pK2,10.2,not_stated,C=0.04,E3bg,Uncertain,W36,,,3-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3025,,A -3026,ON=Cc1ccncc1,pK1(NH),4.9,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,4-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3026,,A -3026,ON=Cc1ccncc1,pK2(NOH),9.6,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,4-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3026,,A -3026,ON=Cc1ccncc1,pK2,10.2,not_stated,C=0.04,E3bg,Uncertain,W36,,,4-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3026,,A -3027,NC(=O)c1ccncc1,pK1,11.47,25,"C=0.0002, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,4-Pyridinecarboxamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isonicotinamide,serjeant,serjeant3027,,A -3027,NC(=O)c1ccncc1,pK1,11.58,25,"C=0.0002, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,4-Pyridinecarboxamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isonicotinamide,serjeant,serjeant3027,,A -3028,Cn1cnc2nc[nH]c2c1=O,pK1,8.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purin-6(1H)-one, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3028,,A -3029,Cn1cnc2nc[nH]c(=O)c21,pK1,9.4,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purin-6(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3029,,A -3030,Cn1cnc2c(=O)[nH]cnc21,pK1,10.3,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purin-6(1H)-one, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3030,,A -3031,Cn1cnc(=O)c2[nH]cnc21,pK1,8.4,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purin-6(3H)-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3031,,A -3034,Cn1c(=O)[nH]c2ncncc21,pK1,8.0,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(7H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3034,,A -3035,Cn1c(=O)[nH]c2cncnc21,pK1,9.2,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(7H)-one, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3035,,A -3036,Cn1[nH]cc2c(=O)ncnc1-2,pK1,9.26,20,C=0.0001 in 0.01M buffer,O5,Approximate,L78,,,"1H-Pyrazolo[3,4-d]pyrimidin-4(2H)-one, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3036,,A -3037,Cc1cc(=O)n2[nH]cnc2n1,pK1,6.22,20,I=0.1(KNO3),E3bg,Approximate,O22,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3037,,A -3037,Cc1cc(=O)n2[nH]cnc2n1,pK1,6.19,25,I=0.1(KNO3),,,F3,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3037,,A -3037,Cc1cc(=O)n2[nH]cnc2n1,pK1,6.09,35,I=0.1(KNO3),,,F3,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3037,,A -3037,Cc1cc(=O)n2[nH]cnc2n1,pK1,6.01,45,I=0.1(KNO3),,,F3,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3037,,A -3038,Cc1n[nH]c2nc(N)nc(=O)c-2n1,pK1,1.14,20,"I=0.01, mixed constants",O5,Uncertain,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3038,,A -3038,Cc1n[nH]c2nc(N)nc(=O)c-2n1,pK2,6.95,20,"I=0.01, mixed constants",O5,Uncertain,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3038,,A -3039,NC(=O)c1cc2[nH]nnc2nc1N,pK1,5.35,20,C=0.00025,O5,Approximate,A34,,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carboxamide, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3039,,A -3041,Cc1cnc(C(=O)O)cn1,pK1,2.85,,,O,,S12,,,"2-Pyrazinecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3041,,A -3042,ON=Cc1ncccc1O,pK(-OH group),8.1,25,C=0.04,E3bg,Uncertain,W36,,,"2-Pyridinecarbaldehyde oxime, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3042,,A -3043,O=C(NO)c1ccccn1,pK1,8.5,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,2-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,Picolinoylhydroxamic acid,serjeant,serjeant3043,,A -3043,O=C(NO)c1ccccn1,pK1,8.7,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,2-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,Picolinoylhydroxamic acid,serjeant,serjeant3043,,A -3044,O=C(NO)c1cccnc1,pK2,8.09,25,I=0.1(NaClO4),O5,Approximate,R48,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Nicotinohydroxamic acid,serjeant,serjeant3044,,A -3044,O=C(NO)c1cccnc1,pK1,3.75,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Nicotinohydroxamic acid,serjeant,serjeant3044,,A -3044,O=C(NO)c1cccnc1,pK2,7.60,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Nicotinohydroxamic acid,serjeant,serjeant3044,,A -3044,O=C(NO)c1cccnc1,pK2,8.30,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Nicotinohydroxamic acid,serjeant,serjeant3044,,A -3044,O=C(NO)c1cccnc1,pK2,8.3,not_stated,"C=0.04, I=0.1(KCl)",E3bg,Uncertain,H2,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7.0,Nicotinohydroxamic acid,serjeant,serjeant3044,,A -3045,O=C(NO)c1ccncc1,pK1,7.85,25,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,G38,,,4-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Isonicotinoylhydroxamic acid,serjeant,serjeant3045,,A -3045,O=C(NO)c1ccncc1,pK1,7.8,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,4-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Isonicotinoylhydroxamic acid,serjeant,serjeant3045,,A -3046,O=C1CNC2=CNC(=O)NC2=N1,pK1,5.84,20,I=0.01,O5,Approximate,A31,,,"pteridine-2,7(1H,3H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3046,,A -3047,O=C1CNc2[nH]cnc(=O)c2N1,pK1,9.14,20,I=0.01,O5,Approximate,A31,,,"pteridine-4,6(1H,5H)-dione, 7,8-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3047,,A -3048,O=C1CNc2c([nH]cnc2=O)N1,pK1,8.45,20,C=0.002,E3bg,Approximate,A31,,,"pteridine-4,7(1H,8H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3048,,A -3049,O=C1Nc2nccnc2C(O)N1,pK1,11.05,20,C=0.0001,O5,Approximate,A28,,,"pteridin-2(1H)-one, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3049,,A -3050,O=C1Nc2cncnc2NC1O,pK1,9.9,20,C=0.0001,O5,Approximate,A28,,,"pteridin-6(5H)-one, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3050,,A -3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,pK1,7.9,20,Conditions not stated,E3bg/O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3051,,A -3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,pK2,12.2,20,Conditions not stated,E3bg/O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3051,,A -3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,pK1,7.9,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3051,,A -3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,pK2,11.8,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3051,,A -3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,pK1,8.45,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3052,,A -3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,pK2,11.92,20 (assumed),Conditions not stated,O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3052,,A -3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,pK1,8.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3052,,A -3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,pK2,11.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3052,,A -3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,pK1,8.42,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3053,,A -3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,pK2,>13,20 (assumed),Conditions not stated,O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3053,,A -3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,pK1,8.4,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3053,,A -3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,pK2,10.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3053,,A -3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,pK1,6.12,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3054,,A -3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,pK2,>13,20 (assumed),Conditions not stated,O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3054,,A -3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,pK1,5.9,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3054,,A -3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,pK2,10.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3054,,A -3057,Cn1c(=O)[nH]c2cnc(=O)[nH]c21,pK1,8.74,20,C=0.0020,E3bg,Approximate,B128,,,"purine-2,8(3H,7H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3057,,A -3057,Cn1c(=O)[nH]c2cnc(=O)[nH]c21,pK2,11.5,20 (assumed),C=0.0020,E3bg,Uncertain,B128,,,"purine-2,8(3H,7H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3057,,A -3058,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO,pK1,12.1,25,,E3bg,Very uncertain,M4,,,"1,6-Hexanediol, 2,2,3,3,4,4,5,5-octafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3058,,A -3058,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO,pK2,12.8,25,,E3bg,Very uncertain,M4,,,"1,6-Hexanediol, 2,2,3,3,4,4,5,5-octafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3058,,A -3059,O=C(O)Cc1cccs1,pK1,3.89,25,,,Uncertain,I3,,,"acetic acid, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3059,,A -3060,O=S(O)c1ccccc1,pK1,1.29,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3060,,A -3060,O=S(O)c1ccccc1,pK1,2.76,25,I=0.005,E3bg,Uncertain,D23,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3060,,A -3060,O=S(O)c1ccccc1,pK1,1.84,25,Some oxidation said to occur on drying,E3bg,Uncertain,B180,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3060,,A -3060,O=S(O)c1ccccc1,pK1,2.16,25 (assumed),Some oxidation said to occur on drying,E3bg,Uncertain,B180,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3060,,A -3061,Cc1csc(C(=O)O)c1,pK1,3.59,25,"C=0.005, mixed constant -Value in mixed solvent also given",E3bg,Approximate,B188,,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3061,,A -3061,Cc1csc(C(=O)O)c1,pK1,3.56,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3061,,A -3061,Cc1csc(C(=O)O)c1,pK1,3.76,25,C=0.01,,,I3,,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3061,,A -3062,Cc1ccc(C(=O)O)s1,pK1,3.7,25,"C=0.005, mixed constant",E3bg,Approximate,B188,Value in mixed solvent is also given,,"2-Thiophenecarboxylic acid, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3062,,A -3062,Cc1ccc(C(=O)O)s1,pK1,3.76,25,"C=0.005, mixed constant",,,I3,,,"2-Thiophenecarboxylic acid, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3062,,A -3063,O=[Se](O)c1ccccc1,pK1,4.7,25,"I=0.005, in 4% methanolic solution",E3bg,Approximate,D23,,,Benzeneseleninic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3063,,A -3064,Cc1ccc(C(=O)O)[se]1,pK1,3.82,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3064,,A -3065,O=C1CC2C(=O)NC(=O)C2N1,pK(cis),8.15,,,E3bg,Uncertain,C62,,,"3,6-Diazabicyclo[3.3.0]octane-2,4,7-trione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3065,,A -3066,COC(=O)c1cnc(=O)[nH]c1,pK1,0.65,,Conditions not stated,,Uncertain,S136,,,"Methyl (1,2-dihydro-2-oxopyrimidin-5-yl)carboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3066,,A -3066,COC(=O)c1cnc(=O)[nH]c1,pK2,7.29,,Conditions not stated,,Uncertain,S136,,,"Methyl (1,2-dihydro-2-oxopyrimidin-5-yl)carboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3066,,A -3067,Nc1ccc(O)c([N+](=O)[O-])c1,pK1,7.81,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-amino-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3067,,A -3068,Nc1cc[n+]([O-])cc1C(=O)O,pK(N*-OH),3.98,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3068,,A -3069,O=C1Nc2cnc(=O)[nH]c2NC1O,pK1,9.44,20,C=0.0001,O5,Approximate,A28,,,"pteridine-2,6(1H,5H)-dione, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3069,,A -3069,O=C1Nc2cnc(=O)[nH]c2NC1O,pK2,11.50,20,C=0.0001,O5,Approximate,A28,,,"pteridine-2,6(1H,5H)-dione, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3069,,A -3070,O=C1CNc2[nH]c(=O)[nH]c(=O)c2N1,pK1,7.07,20,I=0.01,O5,Approximate,A31,,,"pteridine-2,4,6(1H,3H,5H)-trione, 7,8-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3070,,A -3074,COc1ccc(C(=O)O)s1,pK1,3.8,25,"C=0.005, mixed constant -Value in mixed solvent also given",E3bg,Approximate,B188,,,5-methoxy-2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3074,,A -3075,O=C(O)Cc1c[nH]c(=O)[nH]c1=O,pK1,4.31,not_stated,,O5,Uncertain,F22,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3075,,A -3075,O=C(O)Cc1c[nH]c(=O)[nH]c1=O,pK2,9.97,not_stated,,O5,Uncertain,F22,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3075,,A -3075,O=C(O)Cc1c[nH]c(=O)[nH]c1=O,pK3,ca 14.2,not_stated,,O5,Uncertain,F22,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3075,,A -3076,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,pK1,4.25,,Conditions not stated,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3076,,A -3076,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,pK2,8.28,,Conditions not stated,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3076,,A -3077,COC(=O)c1cc(=O)[nH]c(=O)[nH]1,pK1,7.93,25,Titrant (CH3)4 NOH,E3bg,Approximate,J16,,,"Methyl (1,2,3,6-tetrahydro-2,6-dioxopyrimidin-4-yl)carboxylate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Methyl orotate,serjeant,serjeant3077,,A -3080,O=S(=O)(O)c1ccccc1O,pK2,9.35,25,"I=0.1(KCl), concentration constant",E3bg,Uncertain,A1,,,"benzenesulfonic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3080,,A -3081,O=S(=O)(O)c1ccc(O)cc1,pK2,8.95,25,"I=0.1 (KCl), concentration constant",E3bg,Uncertain,A1,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3081,,A -3081,O=S(=O)(O)c1ccc(O)cc1,pK2,8.56,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3081,,A -3081,O=S(=O)(O)c1ccc(O)cc1,pK2,8.97,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3081,,A -3081,O=S(=O)(O)c1ccc(O)cc1,pK2(D2O),9.52,25 (assumed),"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3081,,A -3082,O=S(=O)(O)c1ccc(O)c(O)c1,pK2,8.26,20,I=0.1(KNO3),E3bg,Approximate,B30,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3082,,A -3082,O=S(=O)(O)c1ccc(O)c(O)c1,pK3,12.8,20 (assumed),I=0.1(KNO3),E3bg,Uncertain,B30,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3082,,A -3082,O=S(=O)(O)c1ccc(O)c(O)c1,pK2,8.50,20-25,I=0.1(KNO3),E3bg,Uncertain,B29,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3082,,A -3082,O=S(=O)(O)c1ccc(O)c(O)c1,pK3,12.8,20-25,I=0.1(KNO3),E3bg,Uncertain,B29,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3082,,A -3082,O=S(=O)(O)c1ccc(O)c(O)c1,pK2,8.26,30,"I=0.1 (KCl), mixed constants -Data from potassium salt",E3bg,Approximate,M112,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3082,,A -3082,O=S(=O)(O)c1ccc(O)c(O)c1,pK3,12.16,30,"I=0.1 (KCl), mixed constants -Data from potassium salt",E3bg,Approximate,M112,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3082,,A -3082,O=S(=O)(O)c1ccc(O)c(O)c1,pK2,8.1,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3082,,A -3082,O=S(=O)(O)c1ccc(O)c(O)c1,pK3,12.2,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3082,,A -3083,O=S(=O)(O)c1cc(O)c(O)c(O)c1,pK2,8.39,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B27,,,"benzenesulfonic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3083,,A -3083,O=S(=O)(O)c1cc(O)c(O)c(O)c1,pK3,11.4,20 (assumed),"I=0.1(KNO3), mixed constants",E3bg,Uncertain,B27,,,"benzenesulfonic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3083,,A -3086,NC(=S)c1ccccn1,pK1,12.55,25,C=0.0001,O5,Approximate,T42,,,2-Pyridinecarbothioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5.0,Picolinethioamide,serjeant,serjeant3086,,A -3086,NC(=S)c1ccccn1,pK1,12.44,25 (assumed),"C=0.0001, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,2-Pyridinecarbothioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5.0,Picolinethioamide,serjeant,serjeant3086,,A -3088,S=C1NCc2nccnc2N1,pK1,10.95,20,C=0.0001,O5,Approximate,A30,,,"pteridine-2(1H)-thione, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3088,,A -3089,Cn1cnc2nc[nH]c2c1=S,pK1,8.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 1-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3089,,A -3090,Cc1nc2nc[nH]c2c(=S)[nH]1,pK1,8.2,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3090,,A -3093,Cn1cnc2c(=S)[nH]cnc21,pK1,7.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3093,,A -3094,Cn1cnc(=S)c2[nH]cnc21,pK1,7.8,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purine-6(3H)-thione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3094,,A -3095,Nc1ccccc1O,pK1,9.75,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3095,,A -3095,Nc1ccccc1O,pK1,10.05,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"phenol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3095,,A -3096,Nc1cccc(O)c1,pK1,9.86,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3096,,A -3096,Nc1cccc(O)c1,pK1,9.96,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"phenol, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3096,,A -3097,Nc1ccc(O)cc1,pK1,10.46,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3097,,A -3097,Nc1ccc(O)cc1,pK1,10.44,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3097,,A -3098,NNC(=O)c1cccnc1,pK(NH),11.49,,,O,,T44,,,"3-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Nicotinic acid hydrazide,serjeant,serjeant3098,,A -3099,NNC(=O)c1ccncc1,pK1(NHNH2),1.75,,,O,,Z14,,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Isonicotinic acid hydrazide,serjeant,serjeant3099,,A -3099,NNC(=O)c1ccncc1,pK2(=N-),3.57,,,O,,Z14,,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Isonicotinic acid hydrazide,serjeant,serjeant3099,,A -3099,NNC(=O)c1ccncc1,pK3(-NH),10.75,,,O,,Z14,,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Isonicotinic acid hydrazide,serjeant,serjeant3099,,A -3101,Cc1nn2c(C)n[nH]c2nc1=O,pK1,5.85,25,C=0.013,E3bg,Approximate,K9,,,"1,2,4-Triazolo[4,3-b]-1,2,4-triazin-7(1H)-one, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3101,,A -3102,O=C1NC(=O)C2CCC12,pK(cis),9.63,,Conditions not stated,E3bg,Uncertain,C62,,,"3-Azabicyclo[3.2.0]heptane-2,4-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3102,,A -3103,Nc1cccc(O)c1O,pK1,7.70,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3103,,A -3103,Nc1cccc(O)c1O,pK2,10.50,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3103,,A -3103,Nc1cccc(O)c1O,pK3,11.90,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3103,,A -3104,Nc1ccc(O)c(O)c1,pK1,8.12,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3104,,A -3104,Nc1ccc(O)c(O)c1,pK2,10.65,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3104,,A -3104,Nc1ccc(O)c(O)c1,pK3,12.11,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3104,,A -3105,Nc1c(O)cccc1O,pK1,8.09,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3105,,A -3105,Nc1c(O)cccc1O,pK2,9.35,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3105,,A -3105,Nc1c(O)cccc1O,pK3,11.58,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3105,,A -3106,Nc1ccc(O)cc1O,pK1,7.91,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3106,,A -3106,Nc1ccc(O)cc1O,pK2,9.16,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3106,,A -3106,Nc1ccc(O)cc1O,pK3,11.24,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3106,,A -3107,Nc1cc(O)cc(O)c1,pK1,7.88,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3107,,A -3107,Nc1cc(O)cc(O)c1,pK2,9.23,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3107,,A -3107,Nc1cc(O)cc(O)c1,pK3,11.16,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3107,,A -3108,Nc1cc(O)ccc1O,pK2,10.18,14,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3108,,A -3108,Nc1cc(O)ccc1O,pK3,11.30,14,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3108,,A -3108,Nc1cc(O)ccc1O,pK2,10.05,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3108,,A -3108,Nc1cc(O)ccc1O,pK3,11.25,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3108,,A -3108,Nc1cc(O)ccc1O,pK1,8.01,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3108,,A -3108,Nc1cc(O)ccc1O,pK2,10.05,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3108,,A -3108,Nc1cc(O)ccc1O,pK3,11.25,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3108,,A -3109,Cc1cc[nH]c1C(=O)O,pK1,5.1,,,E,,S55,,,"2-Pyrrolecarboxylic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3109,,A -3110,Cc1c[nH]c(C(=O)O)c1,pK1,4.6,,,E,,S55,,,"2-Pyrrolecarboxylic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3110,,A -3111,Cc1ccc(C(=O)O)[nH]1,pK1,4.88,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3111,,A -3111,Cc1ccc(C(=O)O)[nH]1,pK1,5,,C=0.01,E,,S55,,,"2-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3111,,A -3112,Cc1[nH]ccc1C(=O)O,pK1,5.8,,Conditions not stated,E,,S55,,,"3-Pyrrolecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3112,,A -3112,Cc1[nH]ccc1C(=O)O,pK1,5.75,,Conditions not stated,,Uncertain,K22,,,"3-Pyrrolecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3112,,A -3113,Cc1c[nH]cc1C(=O)O,pK1,5.65,,,E,,S55,,,"3-Pyrrolecarboxylic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3113,,A -3114,Cc1cc(C(=O)O)c[nH]1,pK1,5.35,,,E,,S55,,,"3-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3114,,A -3115,CNc1[nH]c(=O)cnc1C=O,pK1,6.44,20,C=0.0025,E3bg,Approximate,B136,,,"2-Pyrazinecarbaldehyde, 4,5-dihydro-3-methylamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3115,,A -3116,COc1nc(=O)c2c(nnn2C)[nH]1,pK1,7.17,20,C=0.000039,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3116,,A -3117,COc1nc2nn(C)nc2c(=O)[nH]1,pK1,7.69,20,C=0.000039,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3117,,A -3119,OB(O)c1ccccc1,pK1,8.83,25,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.835,25.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,9.00,0.2,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.97,5,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.93,10,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.90,15,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.86,20,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.81,30,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.79,35,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.78,40,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.77,45,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.77,50,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.855,19.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.850,20.0,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.823,25.9,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.805,33.0,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.795,33.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.788,36.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.788,38.0,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3119,OB(O)c1ccccc1,pK1,8.767,38.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3119,,A -3121,Cn1c(C(N)=O)cc(=O)[nH]c1=O,pK1,9.1,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxamide, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3121,,A -3122,O=P(O)(O)c1ccccc1,pK2,7.43,25,I=0.009-1.8,"E3bg, R4",Approximate,M34,,,Phenylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3122,,A -3123,O=[As](O)(O)c1ccccc1,pK1,3.65,25,C=0.01,E3bg,Approximate,E10,,,Phenylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3123,,A -3123,O=[As](O)(O)c1ccccc1,pK2,8.77,25,C=0.01,E3bg,Approximate,E10,,,Phenylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3123,,A -3124,Nc1c(C(=O)O)ncn1CC(=O)O,pK1,3.25,20,"C=0.0001, I=0.10(NaCl), mixed constants",O5,Uncertain,L58,,,"acetic acid, 2-(5-amino-4-carboxyimidazol-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3124,,A -3124,Nc1c(C(=O)O)ncn1CC(=O)O,pK2,6.83,20,"C=0.0001, I=0.10(NaCl), mixed constants",O5,Uncertain,L58,,,"acetic acid, 2-(5-amino-4-carboxyimidazol-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3124,,A -3125,CCOC(=O)c1n[nH]c(=O)[nH]c1=O,pK1,6.34,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"Ethyl 2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3125,,A -3126,CN1C(=O)C(=NO)C(=O)N(C)C1=O,pK1,4.72,,Conditions not stated,O5,Uncertain,T13,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3126,,A -3127,CCOc1nc(=O)[nH]cc1[N+](=O)[O-],pK1,6.6,20,C=0.0025,E3bg,Uncertain,B129,,,"pyrimidin-2(1H)-one, 4-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3127,,A -3128,CCOc1nc(=O)c([N+](=O)[O-])c[nH]1,pK1,4.88,20,C=0.0025,E3bg,Approximate,B129,,,"pyrimidin-4(1H)-one, 2-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3128,,A -3131,CC1(C(=O)O)CC1(Cl)C(=O)O,pK1(cis),2.92,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3131,,A -3131,CC1(C(=O)O)CC1(Cl)C(=O)O,pK2(cis),5.25,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3131,,A -3131,CC1(C(=O)O)CC1(Cl)C(=O)O,pK1(trans),2.72,20 (assumed),,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3131,,A -3131,CC1(C(=O)O)CC1(Cl)C(=O)O,pK2(trans),4.27,20 (assumed),,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3131,,A -3133,O=[As](O)(O)c1ccccc1O,pK1,4.04,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3133,,A -3133,O=[As](O)(O)c1ccccc1O,pK2,7.92,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3133,,A -3133,O=[As](O)(O)c1ccccc1O,pK3,13.27,25 (assumed),C=0.01,O5,Uncertain,E10,,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3133,,A -3134,O=[As](O)(O)c1ccc(O)cc1,pK1,3.85,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3134,,A -3134,O=[As](O)(O)c1ccc(O)cc1,pK2,8.63,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3134,,A -3134,O=[As](O)(O)c1ccc(O)cc1,pK3,10.13,25 (assumed),C=0.01,O5,Approximate,E10,,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3134,,A -3135,O=[As](O)(O)c1ccc(O)cc1O,pK1,4.11,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3135,,A -3135,O=[As](O)(O)c1ccc(O)cc1O,pK2,7.98,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3135,,A -3135,O=[As](O)(O)c1ccc(O)cc1O,pK3,9.82,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3135,,A -3136,O=C1CCC(=O)N1CC([N+](=O)[O-])[N+](=O)[O-],pK1,2.92,20,,O5,Approximate,T58a,,,"2,5-Pyrrolidinedione, 1-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3136,,A -3137,N#CCCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,0.9,20,"In aq.HClO4, Ho scale",O6,Uncertain,T58a,,,"hexanenitrile, 4,4,6,6-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3137,,A -3138,O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,pK1,3.03,25,C=0.01,E3bg,Uncertain,F5,,,"butanedioic acid, 2-(2,2,2-trinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3138,,A -3138,O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,pK2,4.42,25,C=0.01,E3bg,Uncertain,F5,,,"butanedioic acid, 2-(2,2,2-trinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3138,,A -3139,CC(=O)OC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,pK1,2.02,25,C=0.01,E3bg,Approximate,F5,,,"butanoic acid, 2-acetoxy-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3139,,A -3140,Nc1ccccc1S,pK1,3.00,20,,E3bg,Uncertain,D8,,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3140,,A -3140,Nc1ccccc1S,pK2,6.59,20,,E3bg,Uncertain,D8,,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3140,,A -3140,Nc1ccccc1S,pK2,6.5,25,,E,Uncertain,V13,,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3140,,A -3141,SCc1ccccn1,pK1,8.82,25,1% ethanol,E3bg,Uncertain,K57,,,"methanethiol, 2-pyridyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3141,,A -3142,Cc1cc(C(=O)O)nn1C,pK1,4.24,,room temp. C=0.01,E3bg,Uncertain,H1,,,"3-Pyrazolecarboxylic acid, 1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3142,,A -3143,Cc1cc(C(=O)O)n(C)n1,pK1,3.31,,room temp. C=0.01,E3bg,Uncertain,H1,,,"5-Pyrazolecarboxylic acid, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3143,,A -3144,CCc1c[nH]c(=O)[nH]c1=O,pK1,9.9,20,,O5,Uncertain,S138,,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3144,,A -3145,CNc1[nH]c(=O)cnc1C(N)=O,pK1,7.48,20,C=0.0025,E3bg,Approximate,B136,,,"2-Pyrazinecarboxamide, 4,5-dihydro-3-methylamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3145,,A -3146,CC(=O)N1C(=O)NC(=O)C1C,pK1,7.2,not_stated,I=0.1,O5,Uncertain,S110,,,"imidazolidine-2,4-dione, 1-acetyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3146,,A -3147,O=c1[nH]cc(CCO)c(=O)[nH]1,pK1,9.68,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidine-2,4(1H,3H)-dione, 5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3147,,A -3148,CC(=O)NC1CC(=O)NC1=O,pK1,8.85,,Conditions not stated,E3bg,Uncertain,C62,,,"2,5-Pyrrolidinedione, 3-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3148,,A -3149,CN1C(=N)C(=NO)C(=O)N(C)C1=O,pK1,not_stated,,Titration of Na-salt,E3bg,Very uncertain,B176,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxyimino-6-imino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3149,,A -3150,N#CCN(CC(=O)O)CC(=O)O,pK1,3.06,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-cyanomethyl",serjeant,serjeant3150,,A -3150,N#CCN(CC(=O)O)CC(=O)O,pK2,4.34,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-cyanomethyl",serjeant,serjeant3150,,A -3152,CC(=O)OC(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-],pK1,1.85,25,C=0.01,E3bg,Uncertain,F5,,,"butanoic acid, 2-acetoxy-3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3152,,A -3153,CC(=O)NC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,pK1,2.35,25,"C=0.01 -Decomposition reported, see No.2409",E3bg,Very uncertain,F5,,,"butanoic acid, 2-acetylamino-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3153,,A -3153,CC(=O)NC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,pK2,3.43,25,"C=0.01 -Decomposition reported, see No.2409",E3bg,Very uncertain,F5,,,"butanoic acid, 2-acetylamino-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3153,,A -3154,CN(C)c1cc[nH]c(=O)n1,pK1,4.15,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3154,,A -3154,CN(C)c1cc[nH]c(=O)n1,pK2,12.8,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3154,,A -3155,CNc1ccn(C)c(=O)n1,pK1,4.4,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3155,,A -3156,CC(C)C(C#N)C(=O)O,pK1,2.014,25,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3156,,A -3156,CC(C)C(C#N)C(=O)O,pK1,2.299,5,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3156,,A -3156,CC(C)C(C#N)C(=O)O,pK1,2.320,10,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3156,,A -3156,CC(C)C(C#N)C(=O)O,pK1,2.343,15,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3156,,A -3156,CC(C)C(C#N)C(=O)O,pK1,2.365,20,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3156,,A -3156,CC(C)C(C#N)C(=O)O,pK1,2.427,30,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3156,,A -3156,CC(C)C(C#N)C(=O)O,pK1,2.452,35,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3156,,A -3156,CC(C)C(C#N)C(=O)O,pK1,2.481,40,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3156,,A -3156,CC(C)C(C#N)C(=O)O,pK1,2.511,45,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3156,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK1,2.000,15,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK2,6.371,15,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK3,9.670,15,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK1,2.061,40,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK2,5.992,40,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK3,9.082,40,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK2,6.05,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK3,9.16,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK2,5.87,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK3,8.85,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK2,5.60,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK3,8.60,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3158,NC(Cc1c[nH]cn1)C(=O)O,pK4,14.37,25,"In ao. KOH, H_ scale",O7,Uncertain,Y3,,- Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3158,,A -3159,NC(Cn1cccn1)C(=O)O,pK1,2.2,,Conditions not stated,,Uncertain,N33,,,"propanoic acid, 2-amino-3-(1-pyrazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3159,,A -3160,Nc1nc(=O)[nH]cc1CCO,pK1,4.52,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3160,,A -3160,Nc1nc(=O)[nH]cc1CCO,pK2,13,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3160,,A -3161,Cc1cn(C)c(=O)nc1NO,pK1,2.9,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3161,,A -3161,Cc1cn(C)c(=O)nc1NO,pK2,11.1,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3161,,A -3162,Cc1cc(NO)nc(=O)n1C,pK1,3.65,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3162,,A -3162,Cc1cc(NO)nc(=O)n1C,pK2,10.7,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3162,,A -3163,CC(C)c1n[nH]c(=O)[nH]c1=O,pK1,7.45,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3163,,A -3164,CCCc1n[nH]c(=O)[nH]c1=O,pK1,7.5,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3164,,A -3166,CN(C=O)c1c(N)[nH]c(N)nc1=O,pK1,3.8,,Conditions not stated,E3bg,Uncertain,H3,,,"pyrimidin-4(1H)-one, 2,6-diamino-5-(N-methylformamido)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3166,,A -3167,CCC1(C)OC(=O)NC1=O,pK1,6.1,,Conditions not stated,O5,Uncertain,B189,,,"oxazolidine-2,4-dione, 5-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3167,,A -3168,CC1(C(=O)O)CC=CN1O,pK1,2.95,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrroline-5-carboxylic acid, 1-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3168,,A -3170,Cn1c(NO)cc(=O)n(C)c1=O,pK1,9.58,20,C=0.001,E3bg,Approximate,P51,,,"pyrimidine-2,6(1H,3H)-dione, 4-hydroxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3170,,A -3171,CCOC(=O)C(Br)C=O,pK1,8.5,,,KIN,Uncertain,B47,,,Ethyl 2-bromo-3-oxopropanoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3171,,A -3172,CCOC(=O)/C(=N/O)C(C)=O,pK1,7.2,30,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,E18,,,Ethyl 2-hydroxyimino-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3172,,A -3173,CC(=O)OCC(=O)C=NO,pK1,8.72,25,"C=0.0025-0.005, I=0.1(KNO3) probably a mixed constant",E,,U9,,,3-Hydroxyimino-2-oxopropyl acetate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3173,,A -3174,N#CCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5,20,,O5,Approximate,T58a,,,"hexanenitrile, 6,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3174,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK1,0.8,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Uncertain,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK2,1.71,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Uncertain,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK3,2.47,20 (assumed),"C=0.008, I=0.1(KCl), concentration constants",E3bg,Approximate,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK4,9.71,20 (assumed),"C=0.008, I=0.1(KCl), concentration constants",E3bg,Approximate,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK2,1.65,20,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK3,2.940,20,Molality scale,E1b,Reliable,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK4,10.334,20,Molality scale,E1b,Reliable,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK2,1.9,20,I=0.1(KNO3),E3bg,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK3,2.5,20,I=0.1(KNO3),E3bg,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK4,9.73,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK2,1.7,20 (assumed),I=1.0 [(CH3)4NCl],E3bh,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK3,2.4,20 (assumed),I=1.0 [(CH3)4NCl],E3bh,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK4,9.67,20 (assumed),concentration constants,E3bh,Approximate,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK2,2.30,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK3,3.00,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK4,10.76,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK2,1.69,0,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK2,1.65,10,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK2,1.66,30,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK2,1.69,40,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK3,2.953,0,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK3,2.948,10,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK3,2.956,30,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK3,2.978,40,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK4,10.594,0,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK4,10.454,10,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3175,O=C(O)CN(CC(=O)O)CC(=O)O,pK4,10.230,30,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Nitrilotriacetic acid,serjeant,serjeant3175,,A -3176,O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O,pK2,2.57,25,"I=1.0(KCl), concentration constants",E3bg,Approximate,C19,,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nitrilotriacetic acid N-oxide,serjeant,serjeant3176,,A -3176,O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O,pK3,7.89,25,"I=1.0(KCl), concentration constants",E3bg,Approximate,C19,,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nitrilotriacetic acid N-oxide,serjeant,serjeant3176,,A -3176,O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O,pK1,<2,25 (assumed),"I=1.0(KCl), concentration constants",E3bg,Approximate,C19,,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nitrilotriacetic acid N-oxide,serjeant,serjeant3176,,A -3177,NC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.16,20,,O5,Approximate,T58a,,,"hexanamide, 4,4,6,6-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3177,,A -3178,Cc1n[nH]c(N(C)C)nc1=O,pK1,1.6,25,,O5,Uncertain,P70,,,"1,2,4-Triazin-5(2H)-one, 3-dimethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3178,,A -3179,CC(CC(=O)O)C1(C)N=N1,pK1,4.5,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Hexanoic acid, 5,5-(NN')azo",serjeant,serjeant3179,,A -3181,CC1(C)CNC(=O)NC1=O,pK1,11.92,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3181,,A -3182,CC1NC(=O)NC(=O)C1C,pK(cis),11.73,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3182,,A -3182,CC1NC(=O)NC(=O)C1C,pK(trans),11.67,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3182,,A -3183,CC1(C)CC(=O)NC(=O)N1,pK1,11.44,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3183,,A -3186,CC(=O)OCC(C=NO)=NO,pK1,9.78,25,C=0.0024-0.005 I=0.1(KNO3) probably mixed constant,E,,U9,,,"2,3-Bis(hydroxyimino)propyl acetate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3186,,A -3187,O=C(O)CCSCCC(=O)O,pK1,3.84,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2.0,"3,3'-Thiodipropionic-acid",serjeant,serjeant3187,,A -3187,O=C(O)CCSCCC(=O)O,pK2,4.66,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2.0,"3,3'-Thiodipropionic-acid",serjeant,serjeant3187,,A -3187,O=C(O)CCSCCC(=O)O,pK1,4.09,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2.0,"3,3'-Thiodipropionic-acid",serjeant,serjeant3187,,A -3187,O=C(O)CCSCCC(=O)O,pK2,4.91,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2.0,"3,3'-Thiodipropionic-acid",serjeant,serjeant3187,,A -3188,CC(C)(SCC(=O)O)C(=O)O,pK1,3.74,25,"C<0.001 -Microscopic constants are calculated from -data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3188,,A -3188,CC(C)(SCC(=O)O)C(=O)O,pK2,4.30,25,"C<0.001 -Microscopic constants are calculated from -data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3188,,A -3189,CC(SC(C)C(=O)O)C(=O)O,pK1,3.40,25+0.5,"C<0.001, mixture of stereoisomers",E3bg,Uncertain,S93,,,"3-Thiapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3189,,A -3189,CC(SC(C)C(=O)O)C(=O)O,pK2,4.84,25+0.5,"C<0.001, mixture of stereoisomers",E3bg,Uncertain,S93,,,"3-Thiapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3189,,A -3190,CCOC(=O)CSCC(=O)O,pK1,3.66,25,C=0.00075,E3bg,Approximate,S93,,,"3-Thiapentanoic acid, 5-ethoxy-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3190,,A -3192,O=C(O)CCSSCCC(=O)O,pK1,3.88,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3192,,A -3192,O=C(O)CCSSCCC(=O)O,pK2,4.47,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3192,,A -3192,O=C(O)CCSSCCC(=O)O,pK1,4.02,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3192,,A -3192,O=C(O)CCSSCCC(=O)O,pK2,4.77,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3192,,A -3193,NC(=O)CN(CC(=O)O)CC(=O)O,pK1,2.3,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-carbamoylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Iminodiacetic acid N-carbamoylmethyl,serjeant,serjeant3193,,A -3193,NC(=O)CN(CC(=O)O)CC(=O)O,pK2,6.6,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-carbamoylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Iminodiacetic acid N-carbamoylmethyl,serjeant,serjeant3193,,A -3193a,O=C(O)CCN(CCC(=O)O)[N+](=O)[O-],pK1,3.78,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"4-Azaheptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3193a,,A -3193a,O=C(O)CCN(CCC(=O)O)[N+](=O)[O-],pK2,5.02,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"4-Azaheptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3193a,,A -3195,CC(=O)C(=NO)C(C)C,pK1,9.5,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Pentanone, 3-hydroxyimino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3195,,A -3196,O=C(O)[C@@H]1CCCCN1,pK1,2.29,20,C=0.004,E3bg,Approximate,C3,,,2-Piperidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Pipecolic acid,serjeant,serjeant3196,,A -3196,O=C(O)[C@@H]1CCCCN1,pK2,10.77,20,C=0.004,E3bg,Approximate,C3,,,2-Piperidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Pipecolic acid,serjeant,serjeant3196,,A -3197,CC1(C)CCC(=O)N1O,pK1,8.7,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrrolidinone, 1-hydroxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3197,,A -3198,NCCCC1NC(=O)NC1=O,pK1,8.8,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3198,,A -3198,NCCCC1NC(=O)NC1=O,pK2,10.5,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3198,,A -3199,CC(Cl)CCCC(=O)O,pK1,4.6,25,,E3bg,Uncertain,C57,,,"hexanoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3199,,A -3200,CCOC(=O)C(N)C(C)=O,pK1,5.20,22,,E3bg,Uncertain,L7,,,Ethyl 2-amino-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3200,,A -3200,CCOC(=O)C(N)C(C)=O,pK2,11.0,22,,E3bg,Uncertain,L7,,,Ethyl 2-amino-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3200,,A -3201,O=C1NC(=O)C(CCCNO)N1,pK1,5.6,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-hydroxyaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3201,,A -3201,O=C1NC(=O)C(CCCNO)N1,pK2,9.0,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-hydroxyaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3201,,A -3202,CCN(CC(=O)O)CC(=O)O,pK1,2.55,21,"I=0.1, concentration constants",E3bg,Approximate,V10,,,"3-Azapentanedioic acid, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Iminodiacetic acid N-ethyl,serjeant,serjeant3202,,A -3202,CCN(CC(=O)O)CC(=O)O,pK2,8.56,21,"I=0.1, concentration constants",E3bg,Approximate,V10,,,"3-Azapentanedioic acid, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Iminodiacetic acid N-ethyl,serjeant,serjeant3202,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK1,3.27,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK2,7.90,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK1,3.18,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are given,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK2,7.87,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are given,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK1,3.30,25,"I=0.16 (KCl), mixed constants",E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK2,7.96,25,"I=0.16 (KCl), mixed constants",E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK1,3.71,25,"I=3.0(NaClO4), concentration constants",E3bg,Approximate,O26,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK2,8.55,25,"I=3.0(NaClO4), concentration constants",E3bg,Approximate,O26,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK2,8.57,0.35,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK2,7.74,30,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3203,NCC(=O)NCC(=O)NCC(=O)O,pK2,7.51,48.8,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycylglycine,serjeant,serjeant3203,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK1,2.16,25,"C=0.001, I=0.1, mixed constants",E3bg,Approximate,Z5,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK2,8.72,25,"C=0.001, I=0.1, mixed constants",E3bg,Approximate,Z5,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK3(OH),13.7,25 (assumed),"C=0.04, I=0.7",E3bg,Uncertain,Z5,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK1,2.44,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK2,9.92,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK1,2.20,25,I=0.1(KNO3),E3bg,Approximate,R2,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK2,8.72,25,I=0.1(KNO3),E3bg,Approximate,R2,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK1,2.22,25 (assumed),I=1.0(KNO3),E3bg,Approximate,R2,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK2,8.67,25 (assumed),I=1.0(KNO3),E3bg,Approximate,R2,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK1,2.2,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S40,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK2,8.73,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK1,1.91,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T31,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3204,O=C(O)CN(CCO)CC(=O)O,pK2,8.72,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T31,,- Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,serjeant3204,,A -3206,S=C(S)NC1CCCC1,pK1,3,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-cyclopentyl",serjeant,serjeant3206,,A -3206,S=C(S)NC1CCCC1,pK1,2.84,21 (assumed),(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-cyclopentyl",serjeant,serjeant3206,,A -3207,S=C(S)N1CCCCC1,pK1,6.32,15,From pH measurements on the Na-salt,,,P86,,,Piperidinecarbodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3207,,A -3207,S=C(S)N1CCCCC1,pK1,5.64,25,From pH measurements on the Na-salt,,,P86,,,Piperidinecarbodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3207,,A -3207,S=C(S)N1CCCCC1,pK1,7.7,40,From pH measurements on the Na-salt,,,P86,,,Piperidinecarbodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3207,,A -3209,CC(C)(C)COC(=S)S,pK1,1.62,not_stated,,O5,Uncertain,Z2,,,"methanedithioic acid, neopentyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Xantic acid, neopentyl",serjeant,serjeant3209,,A -3210,CCCCCOC(=S)S,pK1,1.8,not stated,,O5,Uncertain,Z2,,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, pentyl",serjeant,serjeant3210,,A -3210,CCCCCOC(=S)S,pK1,2.96,0,Extrapolated to zero time,E3d,,G5,,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, pentyl",serjeant,serjeant3210,,A -3210,CCCCCOC(=S)S,pK1,3.44,,Extrapolated to zero time,,,H27,,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, pentyl",serjeant,serjeant3210,,A -3211,CC(=O)C(CN(C)C)=NO,pK1,7.05,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3211,,A -3211,CC(=O)C(CN(C)C)=NO,pK1,6.92,25,"C=0.0025-0.005, I=0.1(KNO3) probably mixed constants",E,,U9,,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3211,,A -3211,CC(=O)C(CN(C)C)=NO,pK2,10.35,25,"C=0.0025-0.005, I=0.1(KNO3) probably mixed constants",E,,U9,,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3211,,A -3215,NCCN(CC(=O)O)CC(=O)O,pK1,5.58,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-aminoethyl)",serjeant,serjeant3215,,A -3215,NCCN(CC(=O)O)CC(=O)O,pK2,11.05,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-aminoethyl)",serjeant,serjeant3215,,A -3216,CC(C)(C)CC([N+](=O)[O-])[N+](=O)[O-],pK1,5.05,20,,O5,Approximate,T58a,,,"butane, 3,3-dimethyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3216,,A -3217,O=C(O)CNCCNCC(=O)O,pK1,6.48,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,EDDA; Ethylenediminodiacetic acid,serjeant,serjeant3217,,A -3217,O=C(O)CNCCNCC(=O)O,pK2,9.57,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,EDDA; Ethylenediminodiacetic acid,serjeant,serjeant3217,,A -3217,O=C(O)CNCCNCC(=O)O,pK1,6.42,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,EDDA; Ethylenediminodiacetic acid,serjeant,serjeant3217,,A -3217,O=C(O)CNCCNCC(=O)O,pK2,9.46,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,EDDA; Ethylenediminodiacetic acid,serjeant,serjeant3217,,A -3217,O=C(O)CNCCNCC(=O)O,pK1,6.55,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,EDDA; Ethylenediminodiacetic acid,serjeant,serjeant3217,,A -3217,O=C(O)CNCCNCC(=O)O,pK2,9.62,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,EDDA; Ethylenediminodiacetic acid,serjeant,serjeant3217,,A -3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.6,5,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3218,,A -3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.41,20,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3218,,A -3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.23,40,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3218,,A -3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.07,60,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3218,,A -3220,O=C(O)CN(CCO)CC(=O)NO,pK1,5.69,20,"C=0.1(NaClO4), mixed constant",E3bg,Uncertain,M24,,,"3-Azapentanoic acid, 5-hydroxyamino-3(2-hydroxyethyl)-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3220,,A -3220,O=C(O)CN(CCO)CC(=O)NO,pK2,9.18,20,"C=0.1(NaClO4), mixed constant",E3bg,Uncertain,M24,,,"3-Azapentanoic acid, 5-hydroxyamino-3(2-hydroxyethyl)-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3220,,A -3221,CN1CCN(C(=S)S)CC1,pK1,6.03,15,From pH measurements on Na-salt,,Uncertain,P86,,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3221,,A -3221,CN1CCN(C(=S)S)CC1,pK1,6.62,25,From pH measurements on Na-salt,,Uncertain,P86,,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3221,,A -3221,CN1CCN(C(=S)S)CC1,pK1,7.42,40,From pH measurements on Na-salt,,Uncertain,P86,,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3221,,A -3222,CCCCCC(=O)NO,pK1,9.75,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,Hexanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant3222,,A -3222,CCCCCC(=O)NO,pK1,9.48,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,Hexanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant3222,,A -3223,CCCC[C@H](N)C(=O)O,pK2,9.92,20,"C=0.001, mixed constant",E3bg,Approximate,P28,,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Norleucine,serjeant,serjeant3223,,A -3223,CCCC[C@H](N)C(=O)O,pK2,9.86,,I=0.1,E3bg,Approximate,M102,,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Norleucine,serjeant,serjeant3223,,A -3224,NCCCCCC(=O)O,pK2,10.77,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3224,,A -3224,NCCCCCC(=O)O,pK2,10.85,25,"I=0.5(NaCl), mixed constant",E3bg,Approximate,S109,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3224,,A -3225,CC[C@H](C)[C@H](N)C(=O)O,pK1,2.66,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isoleucine,serjeant,serjeant3225,,A -3225,CC[C@H](C)[C@H](N)C(=O)O,pK2,9.70,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isoleucine,serjeant,serjeant3225,,A -3225,CC[C@H](C)[C@H](N)C(=O)O,pK2,9.86,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isoleucine,serjeant,serjeant3225,,A -3225,CC[C@H](C)[C@H](N)C(=O)O,pK2(DL),9.76,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isoleucine,serjeant,serjeant3225,,A -3225,CC[C@H](C)[C@H](N)C(=O)O,pK2(D[-]),9.73,25 (assumed),I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isoleucine,serjeant,serjeant3225,,A -3225,CC[C@H](C)[C@H](N)C(=O)O,pK2(L[+]),9.69,25 (assumed),I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isoleucine,serjeant,serjeant3225,,A -3226,CC(C)C[C@H](N)C(=O)O,pK2(DL),9.71,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Leucine,serjeant,serjeant3226,,A -3226,CC(C)C[C@H](N)C(=O)O,pK2(D[-]),9.69,25 (assumed),I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Leucine,serjeant,serjeant3226,,A -3226,CC(C)C[C@H](N)C(=O)O,pK2(D[+]),9.76,25 (assumed),I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Leucine,serjeant,serjeant3226,,A -3226,CC(C)C[C@H](N)C(=O)O,pK2,9.54,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Leucine,serjeant,serjeant3226,,A -3226,CC(C)C[C@H](N)C(=O)O,pK2,9.92,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Leucine,serjeant,serjeant3226,,A -3228,CN(C)CC(O)CC(=O)O,pK1,3.81,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-dimethylamino-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Norcarnitine,serjeant,serjeant3228,,A -3229,NC(=O)NCCC[C@H](N)C(=O)O,pK2,9.71,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,C63,,,"pentanoic acid, 2-amino-5-ureido-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Citrulline,serjeant,serjeant3229,,A -3230,O=P(O)(O)C1CCCCC1,pK1,2.2,19,C=0.05,E3bg,Uncertain,L21,,,Cyclohexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3230,,A -3230,O=P(O)(O)C1CCCCC1,pK2,8.3,19,C=0.05,E3bg,Uncertain,L21,,,Cyclohexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3230,,A -3231,O=C(O)CN(CCO)CCO,pK1,1.68,20,I=0.1(NaClO4),O5,Approximate,S102,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,serjeant3231,,A -3231,O=C(O)CN(CCO)CCO,pK2,8.14,20,I=0.1(NaClO4),O5,Approximate,S102,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,serjeant3231,,A -3231,O=C(O)CN(CCO)CCO,pK1,2.50,25,"I=0.5, concentration constants",E3bg,Approximate,T52,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,serjeant3231,,A -3231,O=C(O)CN(CCO)CCO,pK2,8.11,25,"I=0.5, concentration constants",E3bg,Approximate,T52,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,serjeant3231,,A -3231,O=C(O)CN(CCO)CCO,pK1(COOH),1.99,,"I=0.5, concentration constants",,,J15,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,serjeant3231,,A -3231,O=C(O)CN(CCO)CCO,pK2(NH+),8.41,,"I=0.5, concentration constants",,,J15,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,serjeant3231,,A -3232,CCOP(=O)(CC(=O)O)OCC,pK1,3.3,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,"acetic acid, 2-(diethoxyphosphinyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3232,,A -3233,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,pK1,9.24,20,,E,,G15,,,"gluconic acid, 2-amino-2-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant3233,,A -3235,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,pK1,5.84,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Fructose 6-(dihydrogen phosphate),"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant3235,,A -3237,CC(C)CCNC(=S)S,pK1,2.91,21,C=0.01-0.00001 concentration constant,O5,Uncertain,T66,,,"methanedithioic acid, isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-isopentyl",serjeant,serjeant3237,,A -3237,CC(C)CCNC(=S)S,pK1,2.73,21 (assumed),(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-isopentyl",serjeant,serjeant3237,,A -3238,CNC(C)(C)C(C)=NO,pK1,9.24,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-methyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3238,,A -3239,CCN(CC)CC(=O)NO,pK1,7.2,25(?),"C=0.02, I=0.1 (KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, 2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3239,,A -3242,NC(CCCCNO)C(=O)O,pK2,5.7,25,,E3bg,Uncertain,R40,,,"hexanoic acid, 2-amino-6-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3242,,A -3242,NC(CCCCNO)C(=O)O,pK3,9.5,25,,E3bg,Uncertain,R40,,,"hexanoic acid, 2-amino-6-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3242,,A -3245,NCCCC[C@H](N)C(=O)NO,pK1,7.93,,"I=0.2(NaCl), mixture of D and L isomers",E3bg,Uncertain,C72,,,"hexanohydroxamic acid, 2,6-diamino-","['OPSIN_name1', 'OPSIN_nickname1']",2.0,Lysine hydroxamic acid,serjeant,serjeant3245,,A -3246,CCCP(=O)(O)CCC,pK1,3.26,20,"C=0.0004-0.05, concentration constant",C2,Approximate,K63,,,Dipropylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant3246,,A -3247,CCCCCCP(=O)(O)O,pK1,2.4,17,C=0.02,E3bg,Uncertain,L21,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3247,,A -3247,CCCCCCP(=O)(O)O,pK2,8.2,17,C=0.02,E3bg,Uncertain,L21,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3247,,A -3247,CCCCCCP(=O)(O)O,pK1,2.6,not_stated,C=0.02,E3bg,Uncertain,C38,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3247,,A -3247,CCCCCCP(=O)(O)O,pK2,7.9,not_stated,C=0.02,E3bg,Uncertain,C38,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3247,,A -3248,CCCOP(=O)(O)OCCC,pK1,1.59,25,m=0.04,E3bg,Uncertain,K67,,,Dipropyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3248,,A -3248,CCCOP(=O)(O)OCCC,pK1,1.52,not_stated,"C=0.005, I<0.025, 7% ethanol",E3bg,Uncertain,M57,,,Dipropyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3248,,A -3248,CCCOP(=O)(O)OCCC,pK1,1.52,20,7% ethanol,E,,K3,,,Dipropyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3248,,A -3249,CC(C)P(=S)(S)C(C)C,pK1,1.64,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Di-isopropylphosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3249,,A -3253,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,pK1,-0.7,not_stated,"In aq.HClO4 solutions, Ho scale",O6,Uncertain,P16,,,"phenol, 3,5-dichloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3253,,A -3254,O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O,pK1,-0.2,not_stated,"In aq.HClO4 solutions, Ho scale",O6,Uncertain,P16,,,"phenol, 3-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3254,,A -3255,O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1O,pK1,-0.05,not_stated,"In aq.HClO4 solutions, Ho scale",O6,Uncertain,P16,,,"phenol, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3255,,A -3256,O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O,pK1,0.15,not_stated,"I=0.5(NaClO4), C=0.003",O6,Uncertain,P16,,,"phenol, 3-iodo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3256,,A -3257,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O,pK1,1.13,not stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 5-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3257,,A -3259,O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12,pK1,~5,,,O5,Uncertain,G20,,,"purin-6(1H)-one, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3259,,A -3259,O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12,pK2,10.9,,,O5,Uncertain,G20,,,"purin-6(1H)-one, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3259,,A -3260,Oc1c(Cl)cc(Br)cc1Cl,pK1,6.21,25,C=0.001,E3bg,Approximate,F17,,,"phenol, 4-bromo-2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3260,,A -3261,O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1,pK1,3.549,25,C=0.00002,O5a,Approximate,R31,,,"phenol, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3261,,A -3261,O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1,pK1,3.56,25,C=0.0032,E3bg,Approximate,F17,,,"phenol, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3261,,A -3262,O=[N+]([O-])c1cc(Br)cc(Br)c1O,pK1,4.708,25,C=0.00005,O5a,Reliable,R30,,,"phenol, 2,4-dibromo-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3262,,A -3263,O=[N+]([O-])c1cc(Br)c(O)c(Br)c1,pK1,3.392,25,C=0.00002,O5a,Approximate,R30,,,"phenol, 2,6-dibromo-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3263,,A -3264,O=[N+]([O-])c1cc(I)c(O)c(I)c1,pK1,3.324,25,C=0.000025,O5a,Approximate,R30,,,"phenol, 2,6-diiodo-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3264,,A -3265,O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1,pK1,2.1,25,C=0.00001,O5a,Approximate,R30,,,"phenol, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3265,,A -3265,O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1,pK1,2.01,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3265,,A -3266,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O,pK(H2O),2.96,25,I<0.07,O3,Approximate,B51,,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3266,,A -3266,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O,pK(D2O),3.45,25 (assumed),I<0.07,O3,Approximate,B51,,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3266,,A -3266,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O,pK(D2O),3.482,25,C=0.00008 in D2O,O5,Approximate,R36,,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3266,,A -3267,O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1,pK1,2.11,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"phenol, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3267,,A -3267,O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1,pK1,2.35,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3267,,A -3269,O=c1ccc2ns[nH]c-2c1,pK1,8.16,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzothiadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3269,,A -3271,O=c1ccc2n[se][nH]c-2c1,pK1,8.06,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoselenadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3271,,A -3272,Oc1ccc(Br)cc1Cl,pK1,7.64,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 4-bromo-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3272,,A -3273,O=C1C=CC(=NO)C(Cl)=C1,pK1,5.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3273,,A -3274,O=C1C=CC(=NO)C=C1Cl,pK1,5.6,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3274,,A -3275,O=C(O)c1cc(Cl)ccn1,pK1,4.09,,C=0.04 or 0.001(?),E,,K51,,,"2-Pyridinecarboxylic acid, 4-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3275,,A -3276,O=C(O)c1cccnc1Cl,pK1,2.54,,C=0.04 or 0.001(?),E,,K51,,,"3-Pyridinecarboxylic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3276,,A -3277,O=C(O)c1cnccc1Cl,pK1,4.4,,C=0.04 or 0.001(?),E,,K51,,,"3-Pyridinecarboxylic acid, 4-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3277,,A -3278,O=C(O)c1ccnc(Cl)c1,pK1,2.7,,C=0.04 or 0.001(?),E,,K51,,,"4-Pyridinecarboxylic acid, 2-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3278,,A -3279,O=C1C=CC(=NO)C(Br)=C1,pK1,5.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3279,,A -3280,O=C1C=CC(=NO)C=C1Br,pK1,5.55,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3280,,A -3281,O=[N+]([O-])c1ccc(O)c(Cl)c1,pK1,5.45,25,"C=0.000058, I=0.04-0.2",O5a,Approximate,B115,,,"phenol, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3281,,A -3281,O=[N+]([O-])c1ccc(O)c(Cl)c1,pK1,5.31,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3281,,A -3282,O=[N+]([O-])c1cccc(Cl)c1O,pK1,5.483,25,C=0.00004,O5a,Approximate,R30,,,"phenol, 2-chloro-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3282,,A -3283,O=[N+]([O-])c1ccc(Cl)cc1O,pK1,6.05,25,"C=0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 3-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3283,,A -3284,O=[N+]([O-])c1cc(Cl)ccc1O,pK1,6.458,25,C=0.00005,O5a,Approximate,P1,,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3284,,A -3284,O=[N+]([O-])c1cc(Cl)ccc1O,pK1,6.46,25,"C=0.000233, I=0.002-0.2",O5a,Approximate,B115,,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3284,,A -3284,O=[N+]([O-])c1cc(Cl)ccc1O,pK1,6.36,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3284,,A -3285,O=C(O)c1c[n+]([O-])ccc1Cl,pK(N*-OH),1.8,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3285,,A -3286,O=[N+]([O-])c1ccc(F)cc1O,pK1,6.07,25,"C=0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 5-fluoro-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3286,,A -3287,O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl,pK1,0.53,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3287,,A -3287,O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl,pK2,5.47,20 (assumed),I=0.02,E3bg,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3287,,A -3287,O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl,pK2,5.48,20 (assumed),I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3287,,A -3288,O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br,pK3,9.15,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"1,4-Benzenedisulfonic acid, 2,3-dibromo-5,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3288,,A -3288,O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br,pK4,12.6,25 (assumed),"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"1,4-Benzenedisulfonic acid, 2,3-dibromo-5,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3288,,A -3289,O=[N+]([O-])c1cccc(S)c1,pK1,5.241,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3289,,A -3290,O=[N+]([O-])c1ccc(S)cc1,pK1,4.715,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3290,,A -3290,O=[N+]([O-])c1ccc(S)cc1,pK1,4.42,35,I=1.0,O5,Approximate,M81,,,"benzenethiol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3290,,A -3291,Cn1c(Br)nc2c(=O)[nH]c(=O)[nH]c21,pK1,5.45,20,C=0.001,E3bg,Approximate,P49,,,"purine-2,6(1H,3H)-dione, 8-bromo-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3291,,A -3292,O=C(O)Cc1ccc(Cl)s1,pK1,3.89,25,,,Uncertain,I3,,,"acetic acid, 2-(5-chloro-2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3292,,A -3293,O=S(O)c1cccc(Cl)c1,pK1,2.68,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3293,,A -3294,O=S(O)c1ccc(Cl)cc1,pK1,2.76,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3294,,A -3294,O=S(O)c1ccc(Cl)cc1,pK1,1.81,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3294,,A -3295,O=[Se](O)c1ccc(Cl)cc1,pK1,4.3,25,"I=0.005, in 4% methanolic solution",E3bg,Approximate,D23,,,"benzeneseleninic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3295,,A -3296,O=S(O)c1ccc(Br)cc1,pK1,3.08,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3296,,A -3296,O=S(O)c1ccc(Br)cc1,pK1,1.89,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3296,,A -3297,O=[Se](O)c1ccc(Br)cc1,pK1,4.28,25,"I=0.005, in 4% methanolic solution",E3bg,Approximate,D23,,,"benzeneseleninic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3297,,A -3298,O=[N+]([O-])c1cccc(S(=O)O)c1,pK1,2.81,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3298,,A -3298,O=[N+]([O-])c1cccc(S(=O)O)c1,pK1,1.88,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3298,,A -3299,O=[N+]([O-])c1ccc(S(=O)O)cc1,pK1,1.86,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3299,,A -3299,O=[N+]([O-])c1ccc(S(=O)O)cc1,pK1,2.77,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3299,,A -3300,O=P(O)(O)Oc1ccc(Cl)cc1Cl,pK1,0.65,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3300,,A -3300,O=P(O)(O)Oc1ccc(Cl)cc1Cl,pK2,5.76,20 (assumed),I=0.02,E3bg,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3300,,A -3300,O=P(O)(O)Oc1ccc(Cl)cc1Cl,pK2,5.68,20 (assumed),I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3300,,A -3301,O=[N+]([O-])c1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1,pK2,4.5,1,Very unstable,E3bg,Uncertain,B172,,,"phenyl dihydrogen phosphate, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3301,,A -3302,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O,pK3,4.45,not stated,"C=0.0001, I=0.1(NaCl)",O5,Uncertain,B63,,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3302,,A -3302,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O,pK3,4.41,not stated (assumed),"C=0.001, I=0.1(NaCl)",E3bg,Approximate,B63,,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3302,,A -3302,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O,pK4,10.6,not stated (assumed),"C=0.0001, I=0.1(NaCl) Concentration constants",O5,Very uncertain,B63,,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3302,,A -3303,Nc1ccc(O)c(Cl)c1,pK2,9.16,25,"C=0.0001-0.0002, I, 0.1, mixed constant",O5,Approximate,S76,,,"phenol, 4-amino-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3303,,A -3304,Cc1cc(Cl)[nH]c(=O)c1,pK1,0.2,20,C=0.00005,O5,Approximate,S74,,,"pyridin-2(1H)-one, 6-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3304,,A -3304,Cc1cc(Cl)[nH]c(=O)c1,pK2,8.06,20,C=0.00005,O5,Approximate,S74,,,"pyridin-2(1H)-one, 6-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3304,,A -3305,OC1NC(=S)Nc2nccnc21,pK1,9.72,20,C=0.0001,O5,Approximate,A30,,,"pteridine-2(1H)-thione, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3305,,A -3306,Cn1c(=O)[nH]c2nc[nH]c2c1=S,pK1,6.7,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3306,,A -3306,Cn1c(=O)[nH]c2nc[nH]c2c1=S,pK2,11.0,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3306,,A -3307,Cn1c(=O)[nH]c(=S)c2[nH]cnc21,pK1,7.9,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3307,,A -3307,Cn1c(=O)[nH]c(=S)c2[nH]cnc21,pK2,11.2,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3307,,A -3308,Cn1cnc2[nH]c(=O)[nH]c(=S)c21,pK1,6.8,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-7-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3308,,A -3308,Cn1cnc2[nH]c(=O)[nH]c(=S)c21,pK2,12.1,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-7-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3308,,A -3309,Cn1cnc2c(=S)[nH]c(=O)[nH]c21,pK1,4.9,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-9-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3309,,A -3309,Cn1cnc2c(=S)[nH]c(=O)[nH]c21,pK2,12.6,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-9-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3309,,A -3311,Cn1c(S)nc2c[nH]c(=O)nc21,pK1,7.00,20,C=0.000025,O5,Uncertain,B128,,,"purin-2(1H)-one, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3311,,A -3311,Cn1c(S)nc2c[nH]c(=O)nc21,pK2,11.21,20,C=0.000025,O5,Uncertain,B128,,,"purin-2(1H)-one, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3311,,A -3313,CSc1nc2nc[nH]c2c(=O)[nH]1,pK1,2.4,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3313,,A -3313,CSc1nc2nc[nH]c2c(=O)[nH]1,pK2,7.6,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3313,,A -3313,CSc1nc2nc[nH]c2c(=O)[nH]1,pK3,12,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3313,,A -3317,O=C(O)Cc1c[nH]c(=S)[nH]c1=O,pK1,4.15,not_stated,,O5,Uncertain,F22,,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto,serjeant,serjeant3317,,A -3317,O=C(O)Cc1c[nH]c(=S)[nH]c1=O,pK2,8.44,not_stated,,O5,Uncertain,F22,,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto,serjeant,serjeant3317,,A -3317,O=C(O)Cc1c[nH]c(=S)[nH]c1=O,pK3,13.5,not_stated,,O5,Uncertain,F22,,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto,serjeant,serjeant3317,,A -3318,NS(=O)(=O)c1cccc([N+](=O)[O-])c1,pK1,9.2,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3318,,A -3319,NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,pK1,9.14,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3319,,A -3320,O=P(O)(O)Oc1ccc(Cl)cc1,pK1,0.7,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3320,,A -3320,O=P(O)(O)Oc1ccc(Cl)cc1,pK2,5.89,20 (assumed),I=0.02,E3bg,Approximate,P60,,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3320,,A -3320,O=P(O)(O)Oc1ccc(Cl)cc1,pK2,5.83,20 (assumed),I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3320,,A -3321,Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,pK3,17.47,20,"C=0.001, in aq.NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3321,,A -3322,Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-],pK3,17.65,20,"C=0.001, in aq.NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 4-amino-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3322,,A -3322a,O=[N+]([O-])c1ccccc1OP(=O)(O)O,pK2,5.6,32,C=0.01,E3bg,Uncertain,B173,,,"phenyl dihydrogen phosphate, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3322a,,A -3323,CSc1nc2nn(C)nc2c(=O)[nH]1,pK1,7.28,20,C=0.00004,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 2-methyl-5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3323,,A -3324,NS(=O)(=O)c1ccccc1,pK1,10,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,Benzenesulfonamide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3324,,A -3325,Nc1ccccc1S(=O)(=O)O,pK1,2.49,25,,O5,Approximate,S21,,,"benzenesulfonic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Orthanilic acid,serjeant,serjeant3325,,A -3326,Nc1cccc(S(=O)(=O)O)c1,pK1,3.75,25,,O5,Approximate,S21,,,"benzenesulfonic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Metanilic acid,serjeant,serjeant3326,,A -3326,Nc1cccc(S(=O)(=O)O)c1,pK1,3.738,25,,,,S88,,,"benzenesulfonic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Metanilic acid,serjeant,serjeant3326,,A -3327,Nc1ccc(S(=O)(=O)O)cc1,pK1,3.34,15,,O5,Approximate,S23,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sulfanilic acid,serjeant,serjeant3327,,A -3327,Nc1ccc(S(=O)(=O)O)cc1,pK1,3.25,25,,O5,Approximate,S23,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sulfanilic acid,serjeant,serjeant3327,,A -3327,Nc1ccc(S(=O)(=O)O)cc1,pK1,2.93,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sulfanilic acid,serjeant,serjeant3327,,A -3327,Nc1ccc(S(=O)(=O)O)cc1,pK1,3.228,25,"C=0.025, mixed constant",,,S88,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sulfanilic acid,serjeant,serjeant3327,,A -3328,Cn1nnc2[nH]c(S(C)(=O)=O)nc(=O)c21,pK1,2.96,20,C=0.00004,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 1-methyl-5-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3328,,A -3329,Cn1nc2nc(S(C)(=O)=O)[nH]c(=O)c2n1,pK1,3.54,20,C=0.000019,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 2-methyl-5-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3329,,A -3331,O=S(=O)(O)C(O)c1ccccn1,pK1,4.05,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3331,,A -3331,O=S(=O)(O)C(O)c1ccccn1,pK2,9.70,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3331,,A -3332,O=S(=O)(O)C(O)c1cccnc1,pK1,4.60,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3332,,A -3332,O=S(=O)(O)C(O)c1cccnc1,pK2,9.53,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3332,,A -3333,O=S(=O)(O)C(O)c1ccncc1,pK1,4.95,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3333,,A -3333,O=S(=O)(O)C(O)c1ccncc1,pK2,10.05,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3333,,A -3334,Cc1[nH]c(=S)[nH]c(=O)c1C,pK1,8.08,25,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3334,,A -3334,Cc1[nH]c(=S)[nH]c(=O)c1C,pK1,8.06,35,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3334,,A -3334,Cc1[nH]c(=S)[nH]c(=O)c1C,pK1,7.76,45,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3334,,A -3335,CCSc1nc(=O)cc[nH]1,pK1,7.01,25,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3335,,A -3336,Nc1ccc(S(N)(=O)=O)cc1,pK1,10.58,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3336,,A -3337,O=P(O)(O)OCc1ccccn1,pK2,4.42,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3337,,A -3337,O=P(O)(O)OCc1ccccn1,pK3,6.29,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3337,,A -3337,O=P(O)(O)OCc1ccccn1,pK2,4.15,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3337,,A -3337,O=P(O)(O)OCc1ccccn1,pK3,6.54,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3337,,A -3337,O=P(O)(O)OCc1ccccn1,pK1,1.8,25,I=0.1(KNO3),E3bg,Uncertain,M120,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3337,,A -3337,O=P(O)(O)OCc1ccccn1,pK2,4.42,25 (assumed),I=0.1(KNO3),E3bg,Approximate,M120,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3337,,A -3337,O=P(O)(O)OCc1ccccn1,pK3,6.30,25 (assumed),I=0.1(KNO3),E3bg,Approximate,M120,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3337,,A -3338,O=P(O)(O)OCc1cccnc1,pK1,4.86,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,3-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3338,,A -3338,O=P(O)(O)OCc1cccnc1,pK2,6.23,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,3-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3338,,A -3338,O=P(O)(O)OCc1cccnc1,pK1,4.43,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,3-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3338,,A -3338,O=P(O)(O)OCc1cccnc1,pK2,6.48,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,3-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3338,,A -3339,O=P(O)(O)OCc1ccncc1,pK1,5.14,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3339,,A -3339,O=P(O)(O)OCc1ccncc1,pK2,6.25,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3339,,A -3339,O=P(O)(O)OCc1ccncc1,pK1,4.73,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3339,,A -3339,O=P(O)(O)OCc1ccncc1,pK2,6.42,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3339,,A -3340,O=P(O)(O)OCc1ncccc1O,pK1,4.34,25,I=0.1,E3bg,Approximate,M114,,,"2-Pyridylmethyl dihydrogen phosphate, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3340,,A -3340,O=P(O)(O)OCc1ncccc1O,pK2,5.75,25,I=0.1,E3bg,Approximate,M114,,,"2-Pyridylmethyl dihydrogen phosphate, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3340,,A -3340,O=P(O)(O)OCc1ncccc1O,pK3,9.67,25,I=0.1,E3bg,Approximate,M114,,,"2-Pyridylmethyl dihydrogen phosphate, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3340,,A -3341,Nc1ncccc1COP(=O)(O)O,pK1,5.42,25,"C=0.002, I=0.1",E3bg,Approximate,M117,,,"3-Pyridylmethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3341,,A -3341,Nc1ncccc1COP(=O)(O)O,pK2,7.03,25,"C=0.002, I=0.1",E3bg,Approximate,M117,,,"3-Pyridylmethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3341,,A -3341,Nc1ncccc1COP(=O)(O)O,pK1,5.11,70,"C=0.002, I=0.1",E3bg,Approximate,M117,,,"3-Pyridylmethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3341,,A -3341,Nc1ncccc1COP(=O)(O)O,pK2,7.40,70,"C=0.002, I=0.1",E3bg,Approximate,M117,,,"3-Pyridylmethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3341,,A -3342,CC(C)C1NC(=S)NC1=O,pK1,8.7,18+-3,I=0.01,O5,Uncertain,E4,,,"imidazolidin-4-one, 5-isopropyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3342,,A -3343,CN1C(=O)C(C)(C)NC1=S,pK1,10.8,18+-3,I=0.01,O5,Uncertain,E4,,,"imidazolidin-4-one, 3,5,5-trimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3343,,A -3346,CC1(C)SCNC1C(=O)O,pK1,1.6,,I=0.1(KCl),E3bg,Uncertain,W13,,,"thiazolidine-4-carboxylic acid, 5,5-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3346,,A -3347,O=C(O)CN(CCS)CC(=O)O,pK1,2.14,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-mercaptoethyl)",serjeant,serjeant3347,,A -3347,O=C(O)CN(CCS)CC(=O)O,pK2,8.17,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-mercaptoethyl)",serjeant,serjeant3347,,A -3347,O=C(O)CN(CCS)CC(=O)O,pK3,10.79,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-mercaptoethyl)",serjeant,serjeant3347,,A -3348,O=C(O)CN(CCS(=O)(=O)O)CC(=O)O,pK1,1.9,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S36,,,"3-Azapentanedioic acid, 3-(2-sulfoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-sulfoethyl)",serjeant,serjeant3348,,A -3348,O=C(O)CN(CCS(=O)(=O)O)CC(=O)O,pK2,2.28,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-(2-sulfoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-sulfoethyl)",serjeant,serjeant3348,,A -3348,O=C(O)CN(CCS(=O)(=O)O)CC(=O)O,pK3,8.16,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-(2-sulfoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-sulfoethyl)",serjeant,serjeant3348,,A -3349,OCCNC(=S)C(=S)NCCO,pK1,10.71,25,"C=0.0001, I=0.5(NaClO4), mixed constant",O5,Approximate,P75,,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)",serjeant,serjeant3349,,A -3349,OCCNC(=S)C(=S)NCCO,pK1,11.04,25,I=0.05-0.5,"O5, R4",Approximate,P75,,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)",serjeant,serjeant3349,,A -3349,OCCNC(=S)C(=S)NCCO,pK2,13.92,25,"C=0.0001, I=0.5(NaClO4), mixed constant",O7,Uncertain,P75,,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)",serjeant,serjeant3349,,A -3350,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pK3,8.03,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid, 2,7-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Cystine,serjeant,serjeant3350,,A -3350,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,pK4,8.80,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid, 2,7-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Cystine,serjeant,serjeant3350,,A -3351,O=S(=O)(O)CCNC(=S)C(=S)NCCS(=O)(=O)O,pK1,11.73,25,By extrapolation from values at I=0.01-1.0(KCl),O5,Approximate,G28,,,"3,6-Diazaoctane-1,8-disulfonic acid, 4,5-dithioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiooxamide, N,N'-2-sulfoethyl",serjeant,serjeant3351,,A -3351,O=S(=O)(O)CCNC(=S)C(=S)NCCS(=O)(=O)O,pK2,13.33,25,"I=1.0(KCl), concentration constant",O5,Uncertain,G28,,,"3,6-Diazaoctane-1,8-disulfonic acid, 4,5-dithioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiooxamide, N,N'-2-sulfoethyl",serjeant,serjeant3351,,A -3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,pK2,2.72,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,NAPMP,serjeant,serjeant3352,,A -3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,pK3,3.48,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,NAPMP,serjeant,serjeant3352,,A -3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,pK4,5.59,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,NAPMP,serjeant,serjeant3352,,A -3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,pK5,10.41,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,NAPMP,serjeant,serjeant3352,,A -3353,O=C(O)CN(CCP(=O)(O)O)CC(=O)O,pK1,1.9,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S36,,,"3-Azapentanedioic acid, 3-(2-phosphonoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-phosphonoethyl)",serjeant,serjeant3353,,A -3353,O=C(O)CN(CCP(=O)(O)O)CC(=O)O,pK2,2.45,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-(2-phosphonoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-phosphonoethyl)",serjeant,serjeant3353,,A -3353,O=C(O)CN(CCP(=O)(O)O)CC(=O)O,pK3,6.54,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-(2-phosphonoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-phosphonoethyl)",serjeant,serjeant3353,,A -3353,O=C(O)CN(CCP(=O)(O)O)CC(=O)O,pK4,10.46,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-(2-phosphonoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-phosphonoethyl)",serjeant,serjeant3353,,A -3355,CCNC(=S)OC(C)C,pK(NH),11.52,20,C=0.01,E,,L61,,,"3-Oxa-5-azaheptane-4-thione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"O-Isopropyl thiocarbamate, N-ethyl",serjeant,serjeant3355,,A -3356,C[S+](C)CCC(N)C(=O)O,pK1,1.9,,Determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pk unit,,Uncertain,K34,,,"butanoic acid, 2-amino-4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,L-Methionine S-methyl,serjeant,serjeant3356,,A -3356,C[S+](C)CCC(N)C(=O)O,pK2,7.9,,Determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pk unit,"E3bg, O5",Uncertain,K34,,,"butanoic acid, 2-amino-4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,L-Methionine S-methyl,serjeant,serjeant3356,,A -3364,CC(C)OP(=S)(S)OC(C)C,pK1,1.82,20,C=0.005 in 7% ethanol,E3bg,Very uncertain,"K6, K5",,,"O,O-Di-isopropyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3364,,A -3365,CCCOP(=S)(S)OCCC,pK1,1.75,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Very uncertain,"K5, K6",,,"O,O-Dipropyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3365,,A -3368,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,pK1,1.46,,"C=0.0018, I=0.1 (KCl)",E3bg,Uncertain,W21,,,"2,5-Diazahexane-1,6-diphosphonic acid, 2,5-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethylenedinitriloetrakis(methylenephosphonic acid),serjeant,serjeant3368,,A -3368,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,pK2,2.72,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"2,5-Diazahexane-1,6-diphosphonic acid, 2,5-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethylenedinitriloetrakis(methylenephosphonic acid),serjeant,serjeant3368,,A -3368,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,pK3,5.05,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"2,5-Diazahexane-1,6-diphosphonic acid, 2,5-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethylenedinitriloetrakis(methylenephosphonic acid),serjeant,serjeant3368,,A -3368,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,pK4,6.18,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"2,5-Diazahexane-1,6-diphosphonic acid, 2,5-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethylenedinitriloetrakis(methylenephosphonic acid),serjeant,serjeant3368,,A -3368,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,pK5,6.63,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"2,5-Diazahexane-1,6-diphosphonic acid, 2,5-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethylenedinitriloetrakis(methylenephosphonic acid),serjeant,serjeant3368,,A -3368,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,pK6,7.43,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"2,5-Diazahexane-1,6-diphosphonic acid, 2,5-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethylenedinitriloetrakis(methylenephosphonic acid),serjeant,serjeant3368,,A -3368,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,pK7,9.22,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"2,5-Diazahexane-1,6-diphosphonic acid, 2,5-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethylenedinitriloetrakis(methylenephosphonic acid),serjeant,serjeant3368,,A -3368,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,pK8,10.60,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"2,5-Diazahexane-1,6-diphosphonic acid, 2,5-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethylenedinitriloetrakis(methylenephosphonic acid),serjeant,serjeant3368,,A -3370,NS(=O)(=O)c1ccc(Cl)cc1,pK1,9.77,20,"C=0.0025 1=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3370,,A -3371,O=S(=O)(NBr)c1ccccc1,pK1,4.95,25,C=0.00125,E3bg,Approximate,H16,,,"benzenesulfonamide, N-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3371,,A -3373,O=P(O)(O)OCc1cccnc1Cl,pK1,2.17,25,I=0.1(KNO3),E3bg,Approximate,M116,,,2-Chloropyridin-3-ylmethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3373,,A -3373,O=P(O)(O)OCc1cccnc1Cl,pK2,5.97,25,I=0.1(KNO3),E3bg,Approximate,M116,,,2-Chloropyridin-3-ylmethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3373,,A -3373,O=P(O)(O)OCc1cccnc1Cl,pK1,1.8,80,I=0.1(KNO3),E3bg,Approximate,M116,,,2-Chloropyridin-3-ylmethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3373,,A -3373,O=P(O)(O)OCc1cccnc1Cl,pK2,6.3,80,I=0.1(KNO3),E3bg,Approximate,M116,,,2-Chloropyridin-3-ylmethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3373,,A -3374,O=C(O)CN(CCF)CCCl,pK1,2.65,,Conditions not stated,,Uncertain,B84,,,"acetic acid, N-(2-chloroethyl)-N-(2-fluoroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3374,,A -3374,O=C(O)CN(CCF)CCCl,pK2,6.20,,Conditions not stated,,Uncertain,B84,,,"acetic acid, N-(2-chloroethyl)-N-(2-fluoroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3374,,A -3379,C#CC#CC#CC(=O)O,pK1,1.67,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4,6-Heptatriynoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3379,,A -3380,O=C(O)c1cc(=O)cc(C(=O)O)o1,pK2,2.36,25,"C=0.001, mixed constant",E3bg,Approximate,M86,,,"4H-Pyran-2,6-dicarboxylic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chelidonic acid,serjeant,serjeant3380,,A -3382,N#CC1=C(C#N)CC=C1,pK1,1.11,,Conditions not stated,O5,Uncertain,W10a,,,"1,3-Cyclopentadiene-1,2-dicarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3382,,A -3383,N#CC1=CCC(C#N)=C1,pK1,2.52,,Conditions not stated,O5,Uncertain,W10a,,,"1,3-Cyclopentadiene-1,3-dicarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3383,,A -3384,O=Cc1ccccc1,pK1,14.9,25,"C=0.0001, in 1% ethanol pk of hydrate","O7, R4",Uncertain,B111,,,Benzaldehyde,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3384,,A -3385,O=Cc1ccccc1O,pK1,8.374,25,"I=0.5(KCl), mixed constant",O5,Approximate,R35,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylaldehyde,serjeant,serjeant3385,,A -3385,O=Cc1ccccc1O,pK1,8.37,25,Variation with I: pK=8.37-0.78 (I^(1/2)),O5,Approximate,G40,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylaldehyde,serjeant,serjeant3385,,A -3385,O=Cc1ccccc1O,pK1,8.34,20,"I=0.1-0.15(NaClO4), - mixed constant",E3bg,Approximate,P30,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylaldehyde,serjeant,serjeant3385,,A -3385,O=Cc1ccccc1O,pK1,8.22,25,"I=0.5(KCl), mixed constant",E3bg,Approximate,L26,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylaldehyde,serjeant,serjeant3385,,A -3386,O=Cc1cccc(O)c1,pK1,8.983,25,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,8.994,25,I=0.0017. Equation relating pK to temperature for values from 14.90 to 55.96,E3d,Approximate,L52,Thermodynamic quantities are given,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,9.016,25,I=0.0017. Equation relating pK to temperature for values from 14.90 to 55.96,O5,Approximate,R35,,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,8.88,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK2,15.81,25,C=0.0001 in 1% ethanol solutions,O7,Uncertain,B111,,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,9.264,5,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,9.186,10,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,9.114,15,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,9.046,20,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,8.924,30,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,8.868,35,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,8.817,40,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,8.768,45,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,8.724,50,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,8.682,55,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3386,O=Cc1cccc(O)c1,pK1,8.643,60,m=0.00006,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"benzaldehyde, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3386,,A -3387,O=Cc1ccc(O)cc1,pK1,7.76,10,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3387,O=Cc1ccc(O)cc1,pK1,7.61,25,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3387,O=Cc1ccc(O)cc1,pK1,7.47,40,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3387,O=Cc1ccc(O)cc1,pK1,7.35,55,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3387,O=Cc1ccc(O)cc1,pK1,7.61,25,I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96,E3d,Approximate,L52,Thermodynamic quantities are also given,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3387,O=Cc1ccc(O)cc1,pK1,7.615,25,I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96,O5,Approximate,R35,,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3387,O=Cc1ccc(O)cc1,pK1,7.60,25,I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96,O5,Approximate,C70,,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3387,O=Cc1ccc(O)cc1,pK1,7.62,25,C=0.0002,O5,Approximate,M19,,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3387,O=Cc1ccc(O)cc1,pK1,7.45,25 (assumed),I=0.1,O5,Approximate,M19,,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3387,O=Cc1ccc(O)cc1,pK1,7.38,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given,- Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3387,,A -3388,O=C(O)c1ccccc1,pK1,4.205,25,"C=0.002-0.008, mixed constant","C2, R1b",Reliable,F18,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.204,25,Value calculated from thermodynamic data given in reference C61,O5a,Reliable,B91,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.205,25,m=0.005-0.02,E1cg,Reliable,K30,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.21,25,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.202,25,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.01,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,Y12,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.01,31,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,R11,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,3.99,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,W32,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.16,25,Probably mixed constant,O5,Uncertain,W12,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1(D2O),4.65,25 (assumed),Probably mixed constant,O5,Uncertain,W12,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK(benzoic acid-2_6-d2),4.20,25,"C=0.004-0.011, mixed constant",C1,Approximate,S120,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK(benzoic acid-d5),4.21,24.6,"C=0.002-0.008, mixed constant",C1,Approximate,S120,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.107,25,"C=0.002-0.008, mixed constant -P=500 (bar)","C2, R1b",Reliable,F18,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,500 (bar),A -3388,O=C(O)c1ccccc1,pK1,4.021,25,"C=0.002-0.008, mixed constant -P=1000 (bar)","C2, R1b",Reliable,F18,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,1000 (bar),A -3388,O=C(O)c1ccccc1,pK1,3.943,25,"C=0.002-0.008, mixed constant -P=1500 (bar)","C2, R1b",Reliable,F18,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,1500 (bar),A -3388,O=C(O)c1ccccc1,pK1,3.865,25,"C=0.002-0.008, mixed constant -P=2000 (bar)","C2, R1b",Reliable,F18,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,2000 (bar),A -3388,O=C(O)c1ccccc1,pK1,3.795,25,"C=0.002-0.008, mixed constant -P=2500 (bar)","C2, R1b",Reliable,F18,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,2500 (bar),A -3388,O=C(O)c1ccccc1,pK1,3.726,25,"C=0.002-0.008, mixed constant -P=3000 (bar)","C2, R1b",Reliable,F18,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,3000 (bar),A -3388,O=C(O)c1ccccc1,pK1,4.24,50,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.35,100,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.55,150,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.85,200,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,5.05,225,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.218,15,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.208,20,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.205,30,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.210,35,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3388,O=C(O)c1ccccc1,pK1,4.219,40,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results,"- Other values at high pressures given in C61 - - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3388,,A -3390,CCC#CC#CC(=O)O,pK1,1.9,25,"C=0.01 I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Heptadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3390,,A -3391,CC#CC#CCC(=O)O,pK1,3.23,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"3,5-Heptadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3391,,A -3392,O=Cc1cccc(O)c1O,pK1,7.73,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3392,,A -3392,O=Cc1cccc(O)c1O,pK2,10.91,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3392,,A -3393,O=Cc1ccc(O)cc1O,pK1,7.10,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3393,,A -3393,O=Cc1ccc(O)cc1O,pK2,9.42,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3393,,A -3393,O=Cc1ccc(O)cc1O,pK1,7.0,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3393,,A -3394,O=Cc1cc(O)ccc1O,pK1,8.28,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3394,,A -3394,O=Cc1cc(O)ccc1O,pK2,10.29,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3394,,A -3395,O=Cc1c(O)cccc1O,pK1,7.0,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzaldehyde, 2,6-dihydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3395,,A -3396,O=Cc1ccc(O)c(O)c1,pK1,7.190,25,"C=0.01, I=0.1(KCl), concentration constant",E3bg,Approximate,A69,,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3396,,A -3396,O=Cc1ccc(O)c(O)c1,pK1,7.27,,"C=0.01, I=0.1(KCl), concentration constant",E and O,,H15,,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3396,,A -3396,O=Cc1ccc(O)c(O)c1,pK2,11.4,,"C=0.01, I=0.1(KCl), concentration constant",E and O,,H15,,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3396,,A -3397,O=C(O)c1ccccc1O,pK1,3.08,1,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK2,13.55,1,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.99,25,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK2,12.95,25,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.91,45,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK2,12.48,45,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,3.015,20,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.991,30,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.978,40,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.975,50,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.93,25,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",O,,V5,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK2,13.65,25,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",O,,V5,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,3.093,5,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",C1,,V5,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.959,40,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",C1,,V5,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,3.047,70,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",C1,,V5,Thermodynamic quantities are derived from the results,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,3.00,25,C=0.0005-0.011,"C2, R1b",Approximate,C61,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.7,25,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK2,13.9,25,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M99,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.45,34.9,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK2,13.4,34.9,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M99,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.97,25,C=0.001,O5,Reliable,E24,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK2,13.6,25 (assumed),C=0.001,O7,Uncertain,E24,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.98,20,"I=0.1-0.15(NaClO4), mixed constants",E3bg,Approximate,P30,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK2,13.61,20 (assumed),"I=0.1-0.15(NaClO4), mixed constants",O7,Uncertain,P30,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,3.15,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK2,13.2,25 (assumed),"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.81,37,"I=0.15(KNO3), mixed constant",E3bg,Approximate,P34,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.82,25,I=0.1(NaClO4),E3bg,Approximate,P7,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.82,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,A18,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1(D2O),3.01,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,G21,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1(D2O),3.57,25 (assumed),"I=0.5(NaClO4), concentration constant",E3bg,Approximate,G21,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,,A -3397,O=C(O)c1ccccc1O,pK1,2.87,25,"C=0.0005-0.011 -P=1010 (atm)","C2, R1b",Approximate,C61,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,1010 (atm),A -3397,O=C(O)c1ccccc1O,pK1,2.76,25,"C=0.0005-0.011 -P=2010 (atm)","C2, R1b",Approximate,C61,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,2010 (atm),A -3397,O=C(O)c1ccccc1O,pK1,2.66,25,"C=0.0005-0.011 -P=2780 (atm)","C2, R1b",Approximate,C61,,- Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Salicylic acid,serjeant,serjeant3397,2780 (atm),A -3398,O=C(O)c1cccc(O)c1,pK1,3.96,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3398,,A -3398,O=C(O)c1cccc(O)c1,pK2,9.61,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3398,,A -3398,O=C(O)c1cccc(O)c1,pK1,4.3,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3398,,A -3398,O=C(O)c1cccc(O)c1,pK2,10.25,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3398,,A -3398,O=C(O)c1cccc(O)c1,pK1,4.08,25,C=0.0003-0.002,C1,Approximate,B123,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3398,,A -3398,O=C(O)c1cccc(O)c1,pK2,9.98,25,C=0.0003-0.002,O5,Approximate,C71,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3398,,A -3398,O=C(O)c1cccc(O)c1,pK2,9.73,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3398,,A -3399,O=C(O)c1ccc(O)cc1,pK1,4.67,25,Other values in A1 and E20,E1 and O5,Approximate,P4,Thermodynamic quantities are given,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK2,9.37,25,Other values in A1 and E20,E1 and O5,Approximate,P4,Thermodynamic quantities are given,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK1,4.60,1,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK2,9.39,1,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK1,4.50,25,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK2,9.11,25,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK1,4.42,45,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK2,9.02,45,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK1,4.36,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK2,8.99,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK1,4.53,25,C=0.0003-0.004,C1,Approximate,B123,,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK2,9.32,25,"I=0.11(KCl), mixed constant",E3bg,Approximate,H51,,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3399,O=C(O)c1ccc(O)cc1,pK2,9.39,25,"I=0.11(KCl), mixed constant",O5,Approximate,C70,,- Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3399,,A -3400,CC1=CC(=O)C=C(O)C1=O,pK1,4.04,20,"C=0.0001, mixed constant",O5,Uncertain,M128,,,"1,4-Benzoquinone, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3400,,A -3401,O=c1ccccc(O)c1O,pK1,6.72,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3401,,A -3401,O=c1ccccc(O)c1O,pK2,11.52,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3401,,A -3402,O=c1cccc(O)cc1O,pK1,5.76,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3402,,A -3402,O=c1cccc(O)cc1O,pK2,9.52,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3402,,A -3404,O=C(O)c1cccc(O)c1O,pK1,2.914,25,C=0.0002-0.0012,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3404,,A -3405,O=C(O)c1ccc(O)cc1O,pK1,3.11,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3405,O=C(O)c1ccc(O)cc1O,pK2,8.55,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3405,O=C(O)c1ccc(O)cc1O,pK3,14.0,25 (assumed),"C=0.005, I=0.25(NaClO4), mixed constants",O7,Uncertain,M74,,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3405,O=C(O)c1ccc(O)cc1O,pK1,3.30,25,"C=0.005, I=0.25(NaClO4), mixed constants",O5,Approximate,M65,,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3405,O=C(O)c1ccc(O)cc1O,pK2,9.12,25,"C=0.005, I=0.25(NaClO4), mixed constants",O5,Approximate,M65,,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3405,O=C(O)c1ccc(O)cc1O,pK3,15.6,25 (assumed),"C=0.005, I=0.25(NaClO4), mixed constants",O5,Uncertain,M65,,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3405,O=C(O)c1ccc(O)cc1O,pK1,3.33,30,I=0.01,O,,G59,Thermodynamic quantities are also given,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3405,O=C(O)c1ccc(O)cc1O,pK2,8.91,30,I=0.01,O,,G59,Thermodynamic quantities are also given,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3405,O=C(O)c1ccc(O)cc1O,pK1,3.325,25,C=0.00029-0.0051,"C1, R1a, K1a, K2e",Reliable,D40,,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3405,O=C(O)c1ccc(O)cc1O,pK1,3.10,25,I=0.1(NaClO4),E3bg,Approximate,P7,,- Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3405,,A -3406,O=C(O)c1cc(O)ccc1O,pK1,2.951,25,C=0.00028-0.0027,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3406,,A -3406,O=C(O)c1cc(O)ccc1O,pK1,2.98,25,"C=0.00022, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3406,,A -3407,O=C(O)c1c(O)cccc1O,pK1,1.051,25,C=0.00028-0.0021,"C1, R1a, K1a, K2e",Approximate,D40,,,"benzoic acid, 2,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3407,,A -3407,O=C(O)c1c(O)cccc1O,pK1,1.07,25,I=0.1(NaClO4),E3bg,Uncertain,P7,,,"benzoic acid, 2,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3407,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK1,4.26,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK2,8.64,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK3,13.1,25 (assumed),"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Uncertain,M74,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK1,4.38,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M112,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK2,8.67,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M112,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK3,11.94,30 (assumed),"I=0.1 (KCl), mixed constants",E3bg,Uncertain,M112,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK1,4.40,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK2,8.83,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK3,12.6,30 (assumed),"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,A80,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK1,4.491,25,C=0.00023-0.0016,"C1, R1a, K1a, K2e",Reliable,D40,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3408,O=C(O)c1ccc(O)c(O)c1,pK2,9.15,25,"I=0.1(KCl), concentration constant",E3bg,Uncertain,A1,,- Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3408,,A -3409,O=C(O)c1cc(O)cc(O)c1,pK1,4.039,25,C=0.0004-0.0016,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 3,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3409,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK1,3.13,20,"I=0.1(KNO3)., mixed constants",E3bg,Approximate,B27,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK2,8.84,20,"I=0.1(KNO3)., mixed constants",E3bg,Approximate,B27,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK3,12.4,20 (assumed),"I=0.1(KNO3)., mixed constants",E3bg,Uncertain,B27,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK1,4.27,25,I=0.1 (KCl),E,,A72,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK2,8.68,25,I=0.1 (KCl),E,,A72,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK1,4.46,30,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK2,8.78,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK1,4.49,40,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK1,4.53,50,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK1,4.56,60,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK1,4.64,70,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3410,O=C(O)c1cc(O)c(O)c(O)c1,pK1,4.77,80,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Gallic acid,serjeant,serjeant3410,,A -3411,COC(=O)c1occc1C(=O)O,pK1,3.09,,Conditions not stated,E3bg,Uncertain,O1,,,"3-Furancarboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3411,,A -3412,COC(=O)c1cocc1C(=O)O,pK1,3.75,25,C=0.005-0.009,E3bg,Approximate,M11,,,"3-Furancarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3412,,A -3412,COC(=O)c1cocc1C(=O)O,pK1,3.75,,Conditions not stated,E3bg,Uncertain,O1,,,"3-Furancarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3412,,A -3413,COc1coc(C(=O)O)cc1=O,pK1,1.53,25,,C1,Uncertain,S11,,,"4H-Pyran-2-carboxylic acid, 5-methoxy-4-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3413,,A -3414,c1ccc2[nH]cnc2c1,pK2,13.2,20,C=0.0001 in 0.01M buffer,O5,Uncertain,B127,,,Benzimidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3414,,A -3414,c1ccc2[nH]cnc2c1,pK2,12.86,25,C=0.0001,O5,Uncertain,T21,,,Benzimidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3414,,A -3414,c1ccc2[nH]cnc2c1,pK2,12.86,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,Benzimidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3414,,A -3415,c1ccc2[nH]ncc2c1,pK1,13.80,25,C=0.0001,O7,Uncertain,T21,,,1H-Indazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3415,,A -3415,c1ccc2[nH]ncc2c1,pK1,13.80,25,"In aq.KOH, H_ scale",O7,Uncertain,Y2,,,1H-Indazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3415,,A -3416,OCc1ccccc1,pK1,15.4,25,,KIN,Uncertain,M126,,,"methanol, phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Benzyl alcohol,serjeant,serjeant3416,,A -3417,Cc1ccccc1O,pK1,10.22,25,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.333,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.32,25,C=0.0002,O5,Approximate,H32,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.29,25,C=0.0002,O5,Approximate,B77,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.10,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK(excited),5.3,,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.15,30,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.095,35,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,9.99,45,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,9.90,55,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,9.82,65,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,9.78,70,"pK of electronically excited singlet state calculated assuming -pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.655,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.566,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.488,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.409,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.268,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3417,Cc1ccccc1O,pK1,10.169,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,o-Cresol,serjeant,serjeant3417,,A -3418,Cc1cccc(O)c1,pK1,10.098,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK1,10.09,25,C=0.00004,O5,Approximate,B77,,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK1,10.09,25,C=0.0002,O5,Approximate,H32,,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK1,9.82,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK(excited),4.2,,"pK of electronically excited singlet state calculated assuming -pk=10.09 in ground state",FLU/O5,Very uncertain,B25,,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK1,10.406,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK1,10.340,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK1,10.240,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK1,10.165,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK1,10.032,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3418,Cc1cccc(O)c1,pK1,9.936,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,- Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,m-Cresol,serjeant,serjeant3418,,A -3419,Cc1ccc(O)cc1,pK1,10.276,25,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.26,25,C=0.00005,O5,Approximate,B77,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.27,25,C=0.00017,O5,Approximate,H32,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.1,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.02,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.30,20,C=0.005,E3bg,Approximate,D31,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK(excited),4.1,,"pk of electronically calculated excited singlet state, assuming pk=10.26 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.597,5,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.501,10,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.423,15,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.349,20,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.214,30,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3419,Cc1ccc(O)cc1,pK1,10.118,38,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,p-Cresol,serjeant,serjeant3419,,A -3420,Cc1cccc(O)c1O,pK1,9.51,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3420,,A -3420,Cc1cccc(O)c1O,pK2,10.90,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3420,,A -3421,Cc1ccc(O)c(O)c1,pK1,9.67,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3421,,A -3421,Cc1ccc(O)c(O)c1,pK2,12.77,20 (assumed),"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3421,,A -3421,Cc1ccc(O)c(O)c1,pK1,9.7,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3421,,A -3421,Cc1ccc(O)c(O)c1,pK2,12.95,25 (assumed),"I=0.1 (KCl), concentration constants",O5,Uncertain,A1,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3421,,A -3421,Cc1ccc(O)c(O)c1,pK1,9.44,,"I=0.1 (KCl), concentration constants",E and O,,H15,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3421,,A -3421,Cc1ccc(O)c(O)c1,pK2,11.9,,"I=0.1 (KCl), concentration constants",E and O,,H15,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3421,,A -3422,Cc1c(O)cccc1O,pK1,9.61,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3422,,A -3422,Cc1c(O)cccc1O,pK2,11.98,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3422,,A -3423,Cc1ccc(O)cc1O,pK1,9.46,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3423,,A -3423,Cc1ccc(O)cc1O,pK2,11.42,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3423,,A -3424,Cc1cc(O)cc(O)c1,pK1,9.36,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3424,,A -3424,Cc1cc(O)cc(O)c1,pK2,11.66,20 (assumed),"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3424,,A -3424,Cc1cc(O)cc(O)c1,pK1,9.48,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3424,,A -3424,Cc1cc(O)cc(O)c1,pK2,11.2,20 (assumed),"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3424,,A -3425,Cc1cc(O)ccc1O,pK1,10.20,13.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK1,10.10,20.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK1,10.05,25.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK2,11.72,13.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK2,11.67,19.6,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK2,11.62,25.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK1,10.25,14,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK2,11.85,14,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK1,10.15,21,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK2,11.75,21,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK1,10.15,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3425,Cc1cc(O)ccc1O,pK2,11.75,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3425,,A -3426,OCc1ccccc1O,pK1,9.84,25,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3426,OCc1ccccc1O,pK(excited),2.9,,"pk of electronically excited singlet state, calculated assuming pk=9.92 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3426,OCc1ccccc1O,pK1,9.91,20,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3426,OCc1ccccc1O,pK1,9.77,30,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3426,OCc1ccccc1O,pK1,9.71,35,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3426,OCc1ccccc1O,pK1,9.65,40,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3426,OCc1ccccc1O,pK1,9.59,45,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3426,OCc1ccccc1O,pK1,9.53,50,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3426,OCc1ccccc1O,pK1,9.48,55,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3426,OCc1ccccc1O,pK1,9.42,60,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3426,,A -3427,OCc1cccc(O)c1,pK1,3.00,,"pk of electronically excited singlet state, calculated assuming pk=9.83 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3427,,A -3428,OCc1ccc(O)cc1,pK1,9.73,25,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3428,OCc1ccc(O)cc1,pK(excited),3.0,,"pK of the electronically excited singlet state -calculated assuming pk=9.82 in the ground state",FLU/O5,Very uncertain,B25,,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3428,OCc1ccc(O)cc1,pK1,9.79,20,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3428,OCc1ccc(O)cc1,pK1,9.68,30,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3428,OCc1ccc(O)cc1,pK1,9.63,35,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3428,OCc1ccc(O)cc1,pK1,9.58,40,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3428,OCc1ccc(O)cc1,pK1,9.53,45,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3428,OCc1ccc(O)cc1,pK1,9.48,50,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3428,OCc1ccc(O)cc1,pK1,9.43,55,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3428,OCc1ccc(O)cc1,pK1,9.39,60,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3428,,A -3429,COc1ccccc1O,pK1,9.98,25,"I=0.1(KCl), mixed constant -pk of electronically excited singlet state calcualted assuming pk=9.98 in ground state",O5,Approximate,B77,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3429,,A -3429,COc1ccccc1O,pK1,9.90,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3429,,A -3429,COc1ccccc1O,pK1,9.85,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3429,,A -3429,COc1ccccc1O,pK1,5.2,25,"I=0.1(KCl), mixed constant -pk of electronically excited singlet state calcualted assuming pk=9.98 in ground state","FLU/O5, E3bg",Very uncertain,B25,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3429,,A -3430,COc1cccc(O)c1,pK1,9.652,25,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.65,25,m=0.00026,O5,Approximate,B77,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.50,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.62,25,"I=0.1(KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1(D2O),10.20,25,"I=0.1(KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK(excited),2.7,,"pK of electronically excited singlet state -calculated assuming pk=9.65 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.936,5,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.858,10,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.784,15,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.716,20,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.593,30,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.537,35,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.486,40,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.438,45,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.393,50,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.352,55,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3430,COc1cccc(O)c1,pK1,9.313,60,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3430,,A -3431,COc1ccc(O)cc1,pK1,10.21,25,"pk of electronically excited singlet state, calculated assuming pk=10.20 in ground state",O5,Approximate,B77,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3431,,A -3431,COc1ccc(O)cc1,pK1,10.13,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3431,,A -3431,COc1ccc(O)cc1,pK1,10.00,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3431,,A -3431,COc1ccc(O)cc1,pK1,9.89,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3431,,A -3431,COc1ccc(O)cc1,pK1,10.12,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3431,,A -3431,COc1ccc(O)cc1,pK1,10.05,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3431,,A -3431,COc1ccc(O)cc1,pK(H2O),10.24,25,"I=0.1 (KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3431,,A -3431,COc1ccc(O)cc1,pK(D2O),10.85,25,"I=0.1 (KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3431,,A -3431,COc1ccc(O)cc1,pK(excited),4.7,,"pk of electronically excited singlet state, calculated assuming pk=10.20 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3431,,A -3432,COC(=O)C1=C(C(=O)O)CC1,pK1,3.19,25,C=0.005-0.009,E3bg,Approximate,M11,,,"1-Cyclobutene-1-carboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3432,,A -3433,O=C(O)C1=C(C(=O)O)CCC1,pK1,1.64,25,C=0.005-0.09,E3bg,Approximate,M11,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3433,,A -3433,O=C(O)C1=C(C(=O)O)CCC1,pK2,7.27,25,C=0.005-0.09,E3bg,Approximate,M11,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3433,,A -3433,O=C(O)C1=C(C(=O)O)CCC1,pK1,3.36,20,C=0.001-0.002,E3bg,Uncertain,I4,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3433,,A -3433,O=C(O)C1=C(C(=O)O)CCC1,pK2,7.18,20 (assumed),C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3433,,A -3434,O=C(O)C1=CCC(C(=O)O)C1,pK1,4.27,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,4-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3434,,A -3434,O=C(O)C1=CCC(C(=O)O)C1,pK2,5.10,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,4-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3434,,A -3435,O=C(O)C1=CCCC1C(=O)O,pK1,4.03,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,5-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3435,,A -3435,O=C(O)C1=CCCC1C(=O)O,pK2,5.92,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,5-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3435,,A -3436,O=C1CC(C(=O)O)C(C(=O)O)C1,pK1(cis),3.90,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3436,,A -3436,O=C1CC(C(=O)O)C(C(=O)O)C1,pK2(cis),5.60,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3436,,A -3436,O=C1CC(C(=O)O)C(C(=O)O)C1,pK1(trans),3.59,20 (assumed),C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3436,,A -3436,O=C1CC(C(=O)O)C(C(=O)O)C1,pK2(trans),5.34,20 (assumed),C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3436,,A -3437,Cc1ccccc1S,pK1,6.64,26-27,,O5,Uncertain,D9,,,"benzenethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3437,,A -3438,Cc1cccc(S)c1,pK1,6.660,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3438,,A -3438,Cc1cccc(S)c1,pK1,6.58,25,"m=0.0001, I<0.15",O5,Approximate,D9,,,"benzenethiol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3438,,A -3439,Cc1ccc(S)cc1,pK1,6.820,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3439,,A -3439,Cc1ccc(S)cc1,pK1,6.50,35,I=1.0,O5,Approximate,F13,,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3439,,A -3439,Cc1ccc(S)cc1,pK1,6.52,23,I=1.0,O5,Approximate,D9,,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3439,,A -3440,SCc1ccccc1,pK1,9.43,25,,O5,Approximate,K58,,,"methanethiol, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3440,,A -3441,O=C(O)C12CCC(C1)C2,pK1,4.46,25,C=0.01,E3d,Approximate,"W27, W28",,,Bicyclo[2.1.1]hexane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3441,,A -3442,O=CC1CCCCC1=O,pK1,6.35,20,C=0.008,E3bg,Approximate,S42,,,"cyclohexanecarbaldehyde, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3442,,A -3443,CC1CCC=C(O)C1=O,pK1,11.23,20,60% enol form,E3bh,Approximate,S52,,,"2-Cyclohexen-1-one, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3443,,A -3444,CC(=O)C1CCCC1=O,pK1,7.82,20,C=0.007-0.009,E3bg,Approximate,S42,,,"cyclopentanone, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3444,,A -3445,CC1=C(C(=O)O)C1(C)C,pK1,3.7,,Conditions not stated,,Uncertain,C65,,,"cyclopropene-1-carboxylic acid, 2,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3445,,A -3446,CCCCC#CC(=O)O,pK1,2.60,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Heptynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3446,,A -3447,C#CCCCCC(=O)O,pK1,4.57,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,6-Heptynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3447,,A -3448,CC(C)(C)C#CC(=O)O,pK1,2.66,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2-Pentynoic acid, 4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3448,,A -3449,O=C(O)CC1CCCC1=O,pK1,4.58,20,C=0.001-0.002,E3bg,Approximate,I4,,,"acetic acid, 2-(2-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3449,,A -3450,O=C(O)CC1CCC(=O)C1,pK1,4.64,20,C=0.001-0.002,E3bg,Approximate,I4,,,"acetic acid, 2-(3-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3450,,A -3451,O=C1CCC(C(=O)O)CC1,pK1,4.38,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3451,,A -3452,CCC(C(=O)O)=C(C)C(=O)O,pK1,3.2,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3452,,A -3452,CCC(C(=O)O)=C(C)C(=O)O,pK2,6.1,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3452,,A -3453,O=C(O)C1CCCC1C(=O)O,pK1(cis),4.42,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3453,,A -3453,O=C(O)C1CCCC1C(=O)O,pK2(cis),6.57,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3453,,A -3453,O=C(O)C1CCCC1C(=O)O,pK1(trans),4.14,20 (assumed),C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3453,,A -3453,O=C(O)C1CCCC1C(=O)O,pK2(trans),5.24,20 (assumed),C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3453,,A -3455,CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)O,pK1,2.61,10.3,"I=0.111, mixed constants",E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2.0,cis-Caronic acid,serjeant,serjeant3455,,A -3455,CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)O,pK2,8.17,10.3,"I=0.111, mixed constants",E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2.0,cis-Caronic acid,serjeant,serjeant3455,,A -3455,CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)O,pK1,2.30,25,I=0.115,E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2.0,cis-Caronic acid,serjeant,serjeant3455,,A -3455,CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)O,pK2,8.01,25,I=0.115,E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2.0,cis-Caronic acid,serjeant,serjeant3455,,A -3455,CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)O,pK1,2.38,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2.0,cis-Caronic acid,serjeant,serjeant3455,,A -3455,CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)O,pK2,8.25,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2.0,cis-Caronic acid,serjeant,serjeant3455,,A -3455,CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)O,pK1(D2O),3.04,25 (assumed),I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2.0,cis-Caronic acid,serjeant,serjeant3455,,A -3455,CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)O,pK2(D2O),8.57,25 (assumed),I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2.0,cis-Caronic acid,serjeant,serjeant3455,,A -3460,O=C(O)CCC1CCOC1=O,pK1,4.55,20,C=0.001-0.002,E3bg,Approximate,I4,,,"propanoic acid, 3-(2-oxo-3-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3460,,A -3461,O=C(O)C1CCCCC1,pK1,4.89,25,C=0.01,E3d,Approximate,W27,,,Cyclohexanecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3461,,A -3461,O=C(O)C1CCCCC1,pK1,4.90,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,Cyclohexanecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3461,,A -3462,CCCC(=O)CC(C)=O,pK1,9.43,5,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",O5,Approximate,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3462,,A -3462,CCCC(=O)CC(C)=O,pK1,9.23,25,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",,,C5,,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3462,,A -3462,CCCC(=O)CC(C)=O,pK1,9.14,45,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",,,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3462,,A -3462,CCCC(=O)CC(C)=O,pK(enol),8.43,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3462,,A -3462,CCCC(=O)CC(C)=O,pK(keto),9.15,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3462,,A -3463,CCC(=O)CC(=O)CC,pK1,9.55,20,"C=0.00002, I=0.1(NaClO4), mixed constant",O5,Approximate,K49,,,"3,5-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3463,,A -3463,CCC(=O)CC(=O)CC,pK1,9.83,20,C=0.01,E3bg and O5,Approximate,R52,,,"3,5-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3463,,A -3464,CCCC/C=C/C(=O)O,pK(cis),4.12,25,,E3bg,Approximate,M10,,,2-Heptenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3464,,A -3464,CCCC/C=C/C(=O)O,pK(trans),4.88,25,,E3bg,Approximate,M10,,,2-Heptenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3464,,A -3465,CC(=O)CC(=O)C(C)C,pK1,9.42,20,C=0.01,E3bg and O5,Approximate,R52,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3465,CC(=O)CC(=O)C(C)C,pK1,9.46,22,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3465,CC(=O)CC(=O)C(C)C,pK1,9.43,25,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3465,CC(=O)CC(=O)C(C)C,pK1,9.40,35,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3465,CC(=O)CC(=O)C(C)C,pK1,9.33,45,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3465,CC(=O)CC(=O)C(C)C,pK1,9.57,5,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are -derived from the results",O5,Approximate,C4,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3465,CC(=O)CC(=O)C(C)C,pK1,9.40,25,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are -derived from the results",,,C5,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3465,CC(=O)CC(=O)C(C)C,pK1,9.33,45,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are -derived from the results",,,C4,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3465,CC(=O)CC(=O)C(C)C,pK(enol),8.66,25,Calculated from absorbance data,,Uncertain,C5,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3465,CC(=O)CC(=O)C(C)C,pK(keto),9.31,25,Calculated from absorbance data,,Uncertain,C5,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3465,,A -3466,C=C(CCCC)C(=O)O,pK1,4.80,,Conditions not stated,E3bg,Uncertain,C21,,,"hexanoic acid, 2-methylene-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3466,,A -3467,CCC/C=C(\C)C(=O)O,pK1(trans),5.13,,Conditions not stated,E3bg,Uncertain,C21,,,"2-Hexenoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3467,,A -3467,CCC/C=C(\C)C(=O)O,pK2(cis),4.44,,Conditions not stated,E3bg,Uncertain,C21,,,"2-Hexenoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3467,,A -3468,CCC(C(C)=O)C(C)=O,pK1,11.41,15,C=0.01,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3468,,A -3468,CCC(C(C)=O)C(C)=O,pK1,11.34,25,Thermodynamic quantities are derived from these results,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3468,,A -3468,CCC(C(C)=O)C(C)=O,pK1,11.28,35,Thermodynamic quantities are derived from these results,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3468,,A -3468,CCC(C(C)=O)C(C)=O,pK1,11.25,45,Thermodynamic quantities are derived from these results,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3468,,A -3468,CCC(C(C)=O)C(C)=O,pK1,11.33,20,C=0.01,E3bg and O5,Approximate,R52,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3468,,A -3469,O=C(O)C1(O)CCCCC1,pK1,4.159,25,,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3469,,A -3469,O=C(O)C1(O)CCCCC1,pK1,4.051,25,I=2.00,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3469,,A -3469,O=C(O)C1(O)CCCCC1,pK1,3.932,25,I=1.00,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3469,,A -3469,O=C(O)C1(O)CCCCC1,pK1,3.910,25,I=0.50,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3469,,A -3469,O=C(O)C1(O)CCCCC1,pK1,3.939,25,I=0.20,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3469,,A -3469,O=C(O)C1(O)CCCCC1,pK1,3.979,25,I=0.10,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3469,,A -3469,O=C(O)C1(O)CCCCC1,pK1,4.013,25,I=0.05,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3469,,A -3469,O=C(O)C1(O)CCCCC1,pK1,4.059,25,I=0.02,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3469,,A -3469,O=C(O)C1(O)CCCCC1,pK1,4.081,25,I=0.01,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3469,,A -3470,O=C(O)C1CCCCC1O,pK1,4,25,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S30,,,"cyclohexanecarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3470,,A -3471,O=C(O)C1CCC(O)CC1,pK(trans),4.69,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3471,,A -3472,CCOC(=O)C(C)C(C)=O,pK1,12.42,25.7,,O5,Uncertain,R53,,,Ethyl 2-methyl-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3472,,A -3473,CCOC(=O)CC(=O)CC,pK1,11.07,25.7,,O5,Uncertain,R53,,,Ethyl 3-oxopentanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3473,,A -3474,CCOC(=O)C(CC)C(=O)O,pK(H2O),3.43,25,,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3474,,A -3474,CCOC(=O)C(CC)C(=O)O,pK(D2O),3.90,25,,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3474,,A -3475,CCOC(=O)CC(=O)OCC,pK1,12.9,,,KIN,Uncertain,B47,,,Diethyl propanedioate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Diethyl malonate,serjeant,serjeant3475,,A -3476,O=C(O)CCCCCC(=O)O,pK1,4.46,25,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pimelic acid,serjeant,serjeant3476,,A -3476,O=C(O)CCCCCC(=O)O,pK2,5.58,25,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pimelic acid,serjeant,serjeant3476,,A -3476,O=C(O)CCCCCC(=O)O,pK1,4.51,25,I=0.1(KNO3),E3bg,,N32,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pimelic acid,serjeant,serjeant3476,,A -3476,O=C(O)CCCCCC(=O)O,pK2,5.51,25,I=0.1(KNO3),E3bg,,N32,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pimelic acid,serjeant,serjeant3476,,A -3477,CC(C)(CC(=O)O)CC(=O)O,pK1,3.85,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3477,,A -3477,CC(C)(CC(=O)O)CC(=O)O,pK2,6.45,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3477,,A -3477,CC(C)(CC(=O)O)CC(=O)O,pK1,3.73,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3477,,A -3477,CC(C)(CC(=O)O)CC(=O)O,pK2,6.71,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3477,,A -3478,CC(C)(C)C(C(=O)O)C(=O)O,pK1,2.92,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3478,,A -3478,CC(C)(C)C(C(=O)O)C(=O)O,pK2,7.04,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3478,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.151,25,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.417,25,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,1.96,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,P78,,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,6.98,25 (assumed),pk2 is extrapolated value at C=0,E3bg,Approximate,P78,,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.15,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.05,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.21,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.33,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1(D2O),2.70,25 (assumed),"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2(D2O),7.74,25 (assumed),"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.123,5,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.129,10,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.136,15,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.144,20,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.160,30,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.172,35,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.187,40,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK1,2.207,45,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.401,5,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.400,10,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.401,15,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.408,20,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.428,30,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.441,35,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.458,40,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3479,CCC(CC)(C(=O)O)C(=O)O,pK2,7.472,45,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results,- Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3479,,A -3480,CCOC(=O)C(C)(C)C(=O)O,pK1,3.49,25,mixed constant,E3bg,Uncertain,L33,,,"propanoic acid, 2-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3480,,A -3480,CCOC(=O)C(C)(C)C(=O)O,pK1,3.55,37,mixed constant,E3bg,Uncertain,L33,,,"propanoic acid, 2-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3480,,A -3481,O=C(O)C1CC(O)C(O)C(O)C1,pK1,4.39,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dihydroshikimic acid,serjeant,serjeant3481,,A -3481,O=C(O)C1CC(O)C(O)C(O)C1,pK1,4.25,25 (assumed),I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dihydroshikimic acid,serjeant,serjeant3481,,A -3482,CC(OC(C)(C)C(=O)O)C(=O)O,pK1,3.32,25+0.5,C<0.001,E3bg,Uncertain,S93,,,"3-Oxapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3482,,A -3483,CCCCC(O)(C(=O)O)C(=O)O,pK1,2.59,,,,,G37,,,"propanedioic acid, 2-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3483,,A -3483,CCCCC(O)(C(=O)O)C(=O)O,pK2,4.75,,,,,G37,,,"propanedioic acid, 2-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3483,,A -3485,CCCCCCC(=O)O,pK1,4.794,10,,E3bg,Approximate,C54,,,Heptanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3485,,A -3485,CCCCCCC(=O)O,pK1,4.88,40,,E3bg,Approximate,C54,,,Heptanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3485,,A -3485,CCCCCCC(=O)O,pK1,4.8,25,,E3bg,Uncertain,C57,,,Heptanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3485,,A -3486,CCCCC(C)C(=O)O,pK1,5.04,not_stated,I=0.01(KCl),E3bg,Uncertain,C21,,,"hexanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3486,,A -3487,CCCC(C)(C)C(=O)O,pK1,5.021,10,,E3bg,Approximate,C54,,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3487,,A -3487,CCCC(C)(C)C(=O)O,pK1,4.969,25,,E3bg,Approximate,C54,,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3487,,A -3487,CCCC(C)(C)C(=O)O,pK1,5.088,40,,E3bg,Approximate,C54,,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3487,,A -3488,O=C(O)c1c(F)c(F)c(F)c(F)c1F,pK1,1.75,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3488,,A -3489,O=C(O)c1c(F)c(F)cc(F)c1F,pK1,1.87,25,Low solubility. Estimated from Hammett sigma constants,,,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3489,,A -3490,O=C(O)c1c(F)c(F)c(O)c(F)c1F,pK1,2.27,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3490,,A -3490,O=C(O)c1c(F)c(F)c(O)c(F)c1F,pK2,5.17,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3490,,A -3491,O=c1c(Br)cc(Br)cc(Br)c1O,pK1,4.27,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3491,,A -3492,Nc1c(F)c(F)c(C(=O)O)c(F)c1F,pK1(COOH),2.17,,"Low solubility. Estimated from OH -stretching frequencies",,Uncertain,R56,,,"benzoic acid, 4-amino-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3492,,A -3493,O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,pK1,-3.50,20,C=0.0001 (Ho in solutions),O6,Uncertain,T58,,,"methane, (2,4,6-trinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3493,,A -3494,O=Cc1cc(Cl)c(O)c(Cl)c1,pK1,4.25,25,C=0.0011,E3bg,Approximate,F18,,,"benzaldehyde, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3494,,A -3495,O=C(O)c1cccc(Cl)c1Cl,pK1,2.67,22,C=0.001,E3bg,Approximate,M60,,,"benzoic acid, 2,3-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3495,,A -3496,O=C(O)c1ccc(Cl)cc1Cl,pK1,2.680,25,C=0.00016-0.00052,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3496,,A -3496,O=C(O)c1ccc(Cl)cc1Cl,pK1,2.75,25,C=0.00005,O5,Approximate,D16,,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3496,,A -3496,O=C(O)c1ccc(Cl)cc1Cl,pK1,2.76,25,C=0.01,E3bg,Approximate,D16,,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3496,,A -3497,O=C(O)c1cc(Cl)ccc1Cl,pK1,2.466,25,C=0.00015-0.00018,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3497,,A -3498,O=C(O)c1c(Cl)cccc1Cl,pK1,1.594,25,C=0.00039-0.0022,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3498,,A -3498,O=C(O)c1c(Cl)cccc1Cl,pK1,1.82,25,C=0.002,E3bg,Approximate,D16,,,"benzoic acid, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3498,,A -3499,O=C(O)c1ccc(Cl)c(Cl)c1,pK1,3.64,25,"C=0.00004, I=0.002-0.0005",O5,Approximate,D16,,,"benzoic acid, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3499,,A -3500,O=C(O)c1cc(Cl)cc(Cl)c1,pK1,3.54,22,C=0.0005,E3bg,Approximate,M60,,,"benzoic acid, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3500,,A -3501,O=c1ccc(Br)cc(Br)c1O,pK1,5.18,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3501,,A -3502,O=c1c(Br)cccc(Br)c1O,pK1,4.68,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,7-dibromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3502,,A -3503,N#Cc1cc([N+](=O)[O-])ccc1O,pK1,4.1,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Phenol, 2-cyano-4-nitro",serjeant,serjeant3503,,A -3504,N#Cc1c(O)cccc1[N+](=O)[O-],pK1,5.2,30,I=0.1(KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Phenol, 2-cyano-3-nitro",serjeant,serjeant3504,,A -3505,O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O,pK1,5.93,20,C=0.01,E3bg,Approximate,A22,,,"6-Pteridinecarbaldehyde, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3505,,A -3505,O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O,pK2,9.31,20,C=0.01,E3bg,Approximate,A22,,,"6-Pteridinecarbaldehyde, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3505,,A -3506,O=C(O)c1nc2cnc[nH]c-2nc1=O,pK1,1.50,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"6-Pteridinecarboxylic acid, 1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3506,,A -3506,O=C(O)c1nc2cnc[nH]c-2nc1=O,pK2,6.73,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"6-Pteridinecarboxylic acid, 1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3506,,A -3507,O=C(O)c1cc(Cl)cc(Cl)c1O,pK1,2.204,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3507,,A -3507,O=C(O)c1cc(Cl)cc(Cl)c1O,pK1,2.166,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3507,,A -3507,O=C(O)c1cc(Cl)cc(Cl)c1O,pK1,2.138,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3507,,A -3507,O=C(O)c1cc(Cl)cc(Cl)c1O,pK1,2.120,50,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3507,,A -3508,O=C(O)c1cc(Cl)c(O)c(Cl)c1,pK(OH),5.97,25,"C=0.0012, mixed constant","E3bg,R3d",Approximate,F17,,,"benzoic acid, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3508,,A -3509,O=C(O)c1cc(Br)cc(Br)c1O,pK1,2.162,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3509,,A -3509,O=C(O)c1cc(Br)cc(Br)c1O,pK1,2.178,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3509,,A -3509,O=C(O)c1cc(Br)cc(Br)c1O,pK1,2.149,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3509,,A -3509,O=C(O)c1cc(Br)cc(Br)c1O,pK1,2.138,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3509,,A -3509,O=C(O)c1cc(Br)cc(Br)c1O,pK1,2.130,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3509,,A -3509,O=C(O)c1cc(Br)cc(Br)c1O,pK1,2.124,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3509,,A -3509,O=C(O)c1cc(Br)cc(Br)c1O,pK1,2.121,50,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3509,,A -3510,O=C(O)c1cc(I)cc(I)c1O,pK1,2.299,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3510,,A -3510,O=C(O)c1cc(I)cc(I)c1O,pK1,2.288,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3510,,A -3510,O=C(O)c1cc(I)cc(I)c1O,pK1,2.279,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3510,,A -3510,O=C(O)c1cc(I)cc(I)c1O,pK1,2.273,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3510,,A -3511,O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,pK1,ca. 3,20,C=0.0013,E3bg,Uncertain,A22,,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3511,,A -3511,O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,pK2,6.69,20,C=0.0013,E3bg,Approximate,A22,,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3511,,A -3511,O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,pK3,10.05,20,C=0.0013,E3bg,Approximate,A22,,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3511,,A -3512,O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O,pK1,2.3,,Conditions not stated,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3512,,A -3512,O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O,pK2,6.6,,Conditions not stated,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3512,,A -3512,O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O,pK3,9.85,,Conditions not stated,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3512,,A -3513,O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O,pK1,2.50,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazol-7-ol, 4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3513,,A -3514,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,pK1,2,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3514,,A -3514,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,pK2,5.98,20 (assumed),,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3514,,A -3514,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,pK3,9.90,20 (assumed),,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3514,,A -3515,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,pK1,1.7,20,,E3bg,Uncertain,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3515,,A -3515,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,pK2,7.20,20 (assumed),,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3515,,A -3515,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,pK3,9.63,20 (assumed),,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3515,,A -3516,O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK1,2.27,25,C=0.0002,O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3516,,A -3516,O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK1,2.09,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3516,,A -3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pK1,2.60,10,C=0.001,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3517,,A -3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pK1,2.73,20,C=0.001,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3517,,A -3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pK1,2.85,30,Thermodynamic quantities are derived from these results,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3517,,A -3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pK1,2.96,40,Thermodynamic quantities are derived from these results,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3517,,A -3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pK1,3.07,50,Thermodynamic quantities are derived from these results,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3517,,A -3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pK1,2.94,30.3,C=0.001,O5,Uncertain,G55,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3517,,A -3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK2,7.40,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,B26,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3518,,A -3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK2,7.34,25,Value calculated from equation relating pK and T. Data given for 10-60 deg. C,O5,,G57,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3518,,A -3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK1,0.45,,Conditions not stated,,Uncertain,A9,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3518,,A -3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK2,7.6,,Conditions not stated,,Uncertain,A9,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3518,,A -3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK1,0.70,25,C=0.0016-0.0053,C1,Uncertain,B123,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3518,,A -3519,O=[N+]([O-])c1ccc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,pK1,0.03,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2,4-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3519,,A -3520,O=[N+]([O-])c1cccc([N+](=O)[O-])c1C([N+](=O)[O-])[N+](=O)[O-],pK1,-2.70,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3520,,A -3521,N#Cc1ccccc1O,pK1,6.86,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given,,"benzenecarbonitrile, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Phenol, 2-cyano",serjeant,serjeant3521,,A -3521,N#Cc1ccccc1O,pK1,6.9,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Phenol, 2-cyano",serjeant,serjeant3521,,A -3522,N#Cc1cccc(O)c1,pK1,8.608,25,"m=0.00007, I=0.02-0.1",O5a,Reliable,F12,,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,Phenol 3-cyano,serjeant,serjeant3522,,A -3522,N#Cc1cccc(O)c1,pK1,8.57,25,"m=0.00007, I=0.02-0.1",O5,Approximate,K40,,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,Phenol 3-cyano,serjeant,serjeant3522,,A -3522,N#Cc1cccc(O)c1,pK1,8.34,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,Phenol 3-cyano,serjeant,serjeant3522,,A -3523,N#Cc1ccc(O)cc1,pK1,7.967,25,"m=0.00007, I=0.02-0.07",O5a,Reliable,F12,,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,Phenol 4-cyano,serjeant,serjeant3523,,A -3523,N#Cc1ccc(O)cc1,pK1,7.97,25,"m=0.00007, I=0.02-0.07",O5,Approximate,K40,,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,Phenol 4-cyano,serjeant,serjeant3523,,A -3523,N#Cc1ccc(O)cc1,pK1,7.85,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,Phenol 4-cyano,serjeant,serjeant3523,,A -3523,N#Cc1ccc(O)cc1,pK1,7.71,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,Phenol 4-cyano,serjeant,serjeant3523,,A -3524,O=Cc1cccc(Cl)c1,pK1,13.92,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4",Approximate,B111,,,"benzaldehyde, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3524,,A -3525,O=Cc1ccc(Cl)cc1,pK1,14.44,25,"C=0.0001, in 1% ethanol pK of hydrate","O7, R4",Uncertain,B111,,,"benzaldehyde, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3525,,A -3526,Oc1cccc(C(F)(F)F)c1,pK1,8.950,25,"I=0.0017 -Half-neutralised, p-nitrophenol used as calibration standard",E3d,Uncertain,L53,,,"phenol, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3526,,A -3527,Oc1ccc(C(F)(F)F)cc1,pK1,8.675,25,"I=0.0017 -Half-neutralised, p-nitrophenol used as calibration standard -Compound unstable; results extrapolated to zero time",E3d,Uncertain,L53,,,"phenol, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3527,,A -3530,O=[N+]([O-])c1cccc2[nH]ncc12,pK1,11.57,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3530,,A -3531,O=[N+]([O-])c1ccc2[nH]ncc2c1,pK1,11.69,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3531,,A -3532,O=[N+]([O-])c1ccc2cn[nH]c2c1,pK1,11.67,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3532,,A -3533,O=[N+]([O-])c1cccc2cn[nH]c12,pK1,12.48,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 7-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3533,,A -3534,O=Cc1ccc(O)cc1Cl,pK1,6.60,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 2-chloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3534,,A -3535,O=Cc1c(O)cccc1Cl,pK1,8.26,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 2-chloro-6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3535,,A -3536,O=Cc1cccc(Cl)c1O,pK1,6.61,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 3-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3536,,A -3537,O=Cc1cc(Cl)ccc1O,pK1,7.41,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 3-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3537,,A -3538,O=Cc1ccc(Cl)cc1O,pK1,7.18,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 4-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3538,,A -3539,O=C(O)c1ccccc1Cl,pK1,2.900,25,C=0.0006-0.0029,"C2, R1c",Reliable,M58,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3539,,A -3539,O=C(O)c1ccccc1Cl,pK1,3.03,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3539,,A -3539,O=C(O)c1ccccc1Cl,pK1,2.91,25,"C=0.001, 1% ethanol",O5,Uncertain,W12,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3539,,A -3539,O=C(O)c1ccccc1Cl,pK1(D2O),3.38,25,"C=0.001, 1% ethanol",O5,Uncertain,W12,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3539,,A -3540,O=C(O)c1cccc(Cl)c1,pK1,3.839,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3540,,A -3540,O=C(O)c1cccc(Cl)c1,pK1,3.82,25,"C=0.0006, mixed constant",E3bg,Approximate,S115,,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3540,,A -3541,O=C(O)c1ccc(Cl)cc1,pK1,3.988,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3541,,A -3542,O=c1ccc(Cl)ccc1O,pK1,5.62,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 5-chloro-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3542,,A -3543,O=C(O)c1ccccc1Br,pK1,2.88,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3543,,A -3544,O=C(O)c1cccc(Br)c1,pK1,3.813,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3544,,A -3545,O=C(O)c1ccc(Br)cc1,pK1,3.963,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3545,,A -3546,O=c1ccccc(Br)c1O,pK1,5.14,25,I=2.0,O5,Approximate,O15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3546,,A -3546,O=c1ccccc(Br)c1O,pK1,5.96,25,I=2.0,E3bg,,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3546,,A -3547,O=c1cccc(Br)cc1O,pK1,5.72,25,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 4-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3547,,A -3548,O=c1ccc(Br)ccc1O,pK1,5.54,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 5-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3548,,A -3548,O=c1ccc(Br)ccc1O,pK1,6.32,25,I=2.0,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 5-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3548,,A -3549,O=C(O)c1ccccc1I,pK1,2.93,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3549,,A -3550,O=C(O)c1ccc(I)cc1,pK1,3.997,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3550,,A -3550,O=C(O)c1ccc(I)cc1,pK1,3.93,25,C=0.0000176,O1,Approximate,R32,,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3550,,A -3551,O=C(O)c1cccc(F)c1,pK1,3.862,25,,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3551,,A -3551,O=C(O)c1cccc(F)c1,pK1,3.776,25,P=500 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3551,500 (bar),A -3551,O=C(O)c1cccc(F)c1,pK1,3.694,25,P=1000 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3551,1000 (bar),A -3551,O=C(O)c1cccc(F)c1,pK1,3.620,25,P=1500 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3551,1500 (bar),A -3551,O=C(O)c1cccc(F)c1,pK1,3.546,25,P=2000 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3551,2000 (bar),A -3551,O=C(O)c1cccc(F)c1,pK1,3.477,25,P=2500 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3551,2500 (bar),A -3551,O=C(O)c1cccc(F)c1,pK1,3.412,25,P=3000 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3551,3000 (bar),A -3552,O=C(O)c1ccc(F)cc1,pK1,4.153,25,,"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3552,,A -3552,O=C(O)c1ccc(F)cc1,pK1,4.061,25,P=500 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3552,500 (bar),A -3552,O=C(O)c1ccc(F)cc1,pK1,3.976,25,P=1000 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3552,1000 (bar),A -3552,O=C(O)c1ccc(F)cc1,pK1,3.900,25,P=1500 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3552,1500 (bar),A -3552,O=C(O)c1ccc(F)cc1,pK1,3.822,25,P=2000 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3552,2000 (bar),A -3552,O=C(O)c1ccc(F)cc1,pK1,3.753,25,P=2500 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3552,2500 (bar),A -3552,O=C(O)c1ccc(F)cc1,pK1,3.687,25,P=3000 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3552,3000 (bar),A -3553,O=Cc1cccc([N+](=O)[O-])c1,pK1,13.04,25,"C=0.0001, 1% ethanol (pk of hydrate)","O7, R4",Approximate,B111,,,"benzaldehyde, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3553,,A -3554,O=Cc1ccc([N+](=O)[O-])cc1,pK1,12.79,25,"C=0.0001, 1% ethanol -(pK of hydrate)","O7, R4",Approximate,B111,,,"benzaldehyde, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3554,,A -3555,O=C(O)c1c(O)cccc1Cl,pK1,2.63,25,C=0.0003-0.001,C1,Approximate,B123,,,"benzoic acid, 2-chloro-6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3555,,A -3556,O=C(O)c1ccc(O)c(Cl)c1,pK(-OH),7.52,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"benzoic acid, 3-chloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3556,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK1,2.65,25,C=0.01,O5,Approximate,E24,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK2,13.0,25 (assumed),C=0.01,O5,Uncertain,E24,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK1,2.8,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK2,13.05,25 (assumed),"I=0.1 (KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK1,2.676,18,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK1,2.646,30,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK1,2.632,40,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK1,2.627,50,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK1,2.63,25,C=0.0003-0.0014,C1,Approximate,B123,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3557,O=C(O)c1cc(Cl)ccc1O,pK1,2.70,25,"C=0.0003, I=0.01",O5,Approximate,D56,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3557,,A -3558,O=C(OO)c1ccccc1Cl,pK1,6.54,25,,,,K14,,,"peroxybenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3558,,A -3559,O=C(OO)c1cccc(Cl)c1,pK1,7.57,25,,,,K14,,,"peroxybenzoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3559,,A -3560,O=C(OO)c1ccc(Cl)cc1,pK1,7.64,25,,,,K14,,,"peroxybenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3560,,A -3561,O=C(O)c1cccc(Br)c1O,pK1,2.516,20,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3561,,A -3561,O=C(O)c1cccc(Br)c1O,pK1,2.487,30,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3561,,A -3561,O=C(O)c1cccc(Br)c1O,pK1,2.468,40,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3561,,A -3561,O=C(O)c1cccc(Br)c1O,pK1,2.459,50,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3561,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.66,25,C=0.01,O5,Approximate,E24,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK2,12.8,25 (assumed),C=0.01,O5,Uncertain,E24,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.75,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK2,12.85,25 (assumed),"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.627,25,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.61,25,"C=0.0003, I=0.01",O5,Approximate,D56,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.61,25,C=0.0002-0.0013,C1,Approximate,B123,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.638,20,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.615,30,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.602,40,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.600,45,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3562,O=C(O)c1cc(Br)ccc1O,pK1,2.598,50,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3562,,A -3563,O=C(O)c1ccc(Br)cc1O,pK1,2.669,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3563,,A -3563,O=C(O)c1ccc(Br)cc1O,pK1,2.678,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3563,,A -3563,O=C(O)c1ccc(Br)cc1O,pK1,2.662,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3563,,A -3563,O=C(O)c1ccc(Br)cc1O,pK1,2.659,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3563,,A -3563,O=C(O)c1ccc(Br)cc1O,pK1,2.656,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3563,,A -3563,O=C(O)c1ccc(Br)cc1O,pK1,2.656,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3563,,A -3564,O=C1OI(O)c2ccccc21,pK3,7.35,23+3,Mixed constant,O5,Very uncertain,W42,,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3564,,A -3564,O=C1OI(O)c2ccccc21,pK2,-0.58,23+3 (assumed),"In aq.H2SO4, Ho scale",O6,Uncertain,W42,,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3564,,A -3564,O=C1OI(O)c2ccccc21,pK1,-5.75,23+3 (assumed),"In aq.H2SO4, Ho scale",O6,Uncertain,W42,,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3564,,A -3565,O=C(O)c1cccc(I)c1O,pK1,2.520,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3565,,A -3565,O=C(O)c1cccc(I)c1O,pK1,2.536,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3565,,A -3565,O=C(O)c1cccc(I)c1O,pK1,2.507,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3565,,A -3565,O=C(O)c1cccc(I)c1O,pK1,2.496,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3565,,A -3565,O=C(O)c1cccc(I)c1O,pK1,2.488,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3565,,A -3565,O=C(O)c1cccc(I)c1O,pK1,2.482,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3565,,A -3566,O=C(O)c1ccc(I)cc1O,pK1,2.750,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3566,,A -3566,O=C(O)c1ccc(I)cc1O,pK1,2.761,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3566,,A -3566,O=C(O)c1ccc(I)cc1O,pK1,2.742,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3566,,A -3566,O=C(O)c1ccc(I)cc1O,pK1,2.736,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3566,,A -3566,O=C(O)c1ccc(I)cc1O,pK1,2.733,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3566,,A -3566,O=C(O)c1ccc(I)cc1O,pK1,2.732,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3566,,A -3567,O=C(O)c1cc(I)ccc1O,pK1,2.619,25,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3567,,A -3567,O=C(O)c1cc(I)ccc1O,pK1,2.70,25,"C=0.0003, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3567,,A -3567,O=C(O)c1cc(I)ccc1O,pK1,2.632,20,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3567,,A -3567,O=C(O)c1cc(I)ccc1O,pK1,2.608,30,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3567,,A -3567,O=C(O)c1cc(I)ccc1O,pK1,2.600,35,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3567,,A -3567,O=C(O)c1cc(I)ccc1O,pK1,2.594,40,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3567,,A -3567,O=C(O)c1cc(I)ccc1O,pK1,2.591,45,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3567,,A -3568,O=C(OO)c1ccccc1F,pK1,6.77,,,E,,K15,,,"peroxybenzoic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3568,,A -3569,O=C(OO)c1cccc(F)c1,pK1,7.57,,,E,,K15,,,"peroxybenzoic acid, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3569,,A -3570,O=C(OO)c1ccc(F)cc1,pK1,7.76,,,E,,K15,,,"peroxybenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3570,,A -3571,O=Cc1cccc([N+](=O)[O-])c1O,pK1,5.41,25,"C=0.0002, I=0.1",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3571,,A -3571,O=Cc1cccc([N+](=O)[O-])c1O,pK1,5.21,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3571,,A -3572,O=Cc1cc([N+](=O)[O-])ccc1O,pK1,5.51,25,"C=0.0002, I=0.1",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3572,,A -3572,O=Cc1cc([N+](=O)[O-])ccc1O,pK1,5.42,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3572,,A -3573,O=Cc1ccc([N+](=O)[O-])c(O)c1,pK1,6.00,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"benzaldehyde, 3-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3573,,A -3574,O=C(O)c1ccccc1[N+](=O)[O-],pK1,2.47,20,C=0.001 (1% ethanol),E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3574,,A -3574,O=C(O)c1ccccc1[N+](=O)[O-],pK1,2.21,25,C=0.001-0.01,"C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3574,,A -3574,O=C(O)c1ccccc1[N+](=O)[O-],pK1,2.17,25,C=0.001-0.01,O5,Uncertain,W12,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3574,,A -3574,O=C(O)c1ccccc1[N+](=O)[O-],pK1(D2O),2.6,25,C=0.001-0.01,O5,Uncertain,W12,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3574,,A -3574,O=C(O)c1ccccc1[N+](=O)[O-],pK1,2.02,25,"C=0.001-0.01 -P=1010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3574,1010 (atm),A -3574,O=C(O)c1ccccc1[N+](=O)[O-],pK1,1.87,25,"C=0.001-0.01 -P=2010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3574,2010 (atm),A -3574,O=C(O)c1ccccc1[N+](=O)[O-],pK1,1.78,25,"C=0.001-0.01 -P=2780 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3574,2780 (atm),A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.462,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,,A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.473,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,,A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.51,25,C=0.0005-0.0098,"C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,,A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.397,25,"Value calculated from thermodynamic data given in the reference -P=500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,500 (bar),A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.328,25,"Value calculated from thermodynamic data given in the reference -P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,1000 (bar),A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.258,25,"Value calculated from thermodynamic data given in the reference -P=1500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,1500 (bar),A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.192,25,"Value calculated from thermodynamic data given in the reference -P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,2000 (bar),A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.130,25,"Value calculated from thermodynamic data given in the reference -P=2500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,2500 (bar),A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.070,25,"Value calculated from thermodynamic data given in the reference -P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,3000 (bar),A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.35,25,"C=0.0005-0.0098 -P=1010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,1010 (atm),A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.22,25,"C=0.0005-0.0098 -P=2010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,2010 (atm),A -3575,O=C(O)c1cccc([N+](=O)[O-])c1,pK1,3.13,25,"C=0.0005-0.0098 -P=2780 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3575,2780 (atm),A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.426,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,,A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.422,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,,A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.48,25,C=0.0005-0.01,"C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,,A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.347,25,"Value calculated from thermodynamic data given in the reference -P=500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,500 (bar),A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.275,25,"Value calculated from thermodynamic data given in the reference -P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,1000 (bar),A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.209,25,"Value calculated from thermodynamic data given in the reference -P=1500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,1500 (bar),A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.142,25,"Value calculated from thermodynamic data given in the reference -P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,2000 (bar),A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.081,25,"Value calculated from thermodynamic data given in the reference -P=2500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,2500 (bar),A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.022,25,"Value calculated from thermodynamic data given in the reference -P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,3000 (bar),A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.32,25,"C=0.0005-0.01 -P=1010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,1010 (atm),A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.20,25,"C=0.0005-0.01 -P=2010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,2010 (atm),A -3576,O=C(O)c1ccc([N+](=O)[O-])cc1,pK1,3.09,25,"C=0.0005-0.01 -P=2780 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3576,2780 (atm),A -3577,O=c1ccc([N+](=O)[O-])ccc1O,pK1,3.21,25,I=0.1,O5,,O10,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3577,,A -3577,O=c1ccc([N+](=O)[O-])ccc1O,pK1,2.64,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3577,,A -3578,O=C(O)c1cccnc1C(=O)O,pK1,2.43,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinolinic acid,serjeant,serjeant3578,,A -3578,O=C(O)c1cccnc1C(=O)O,pK2,4.78,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinolinic acid,serjeant,serjeant3578,,A -3578,O=C(O)c1cccnc1C(=O)O,pK1,2.36,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,Y11,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinolinic acid,serjeant,serjeant3578,,A -3578,O=C(O)c1cccnc1C(=O)O,pK2,4.72,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,Y11,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinolinic acid,serjeant,serjeant3578,,A -3579,O=C(O)c1ccnc(C(=O)O)c1,pK1,2.23,25,I=0.1(KNO3),E3bg,Approximate,Y11,,,"2,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Lutidinic acid,serjeant,serjeant3579,,A -3579,O=C(O)c1ccnc(C(=O)O)c1,pK2,4.79,25,I=0.1(KNO3),E3bg,Approximate,Y11,,,"2,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Lutidinic acid,serjeant,serjeant3579,,A -3580,O=C(O)c1ccc(C(=O)O)nc1,pK1,2.17,25,"I=0.5(NaClO4), *Reference electrode is Ag; AgCl/0.01M Ag+, 0.49M Na+, 0.5M NaClO4",E3bg*,Approximate,N14,,,"2,5-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isocinchomeronic acid,serjeant,serjeant3580,,A -3580,O=C(O)c1ccc(C(=O)O)nc1,pK2,4.58,25,"I=0.5(NaClO4), *Reference electrode is Ag; AgCl/0.01M Ag+, 0.49M Na+, 0.5M NaClO4",E3bg*,Approximate,N14,,,"2,5-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isocinchomeronic acid,serjeant,serjeant3580,,A -3581,O=C(O)c1cccc(C(=O)O)n1,pK1,2.16,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Dipicolinio acid,serjeant,serjeant3581,,A -3581,O=C(O)c1cccc(C(=O)O)n1,pK2,4.76,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Dipicolinio acid,serjeant,serjeant3581,,A -3581,O=C(O)c1cccc(C(=O)O)n1,pK1,2.24,25,I=0.1,E3bg,Approximate,B62,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Dipicolinio acid,serjeant,serjeant3581,,A -3581,O=C(O)c1cccc(C(=O)O)n1,pK2,4.67,25,I=0.1,E3bg,Approximate,B62,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Dipicolinio acid,serjeant,serjeant3581,,A -3581,O=C(O)c1cccc(C(=O)O)n1,pK1,2.09,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,N13,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Dipicolinio acid,serjeant,serjeant3581,,A -3581,O=C(O)c1cccc(C(=O)O)n1,pK2,4.53,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,N13,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,Dipicolinio acid,serjeant,serjeant3581,,A -3582,O=C(O)c1ccncc1C(=O)O,pK1,1.5,25,"I=0.1 (KCl), mixed constants",O5,Approximate,F35a,,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3582,,A -3582,O=C(O)c1ccncc1C(=O)O,pK2,2.95,25 (assumed),"I=0.1 (KCl), mixed constants",E3bg,Approximate,F35a,,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3582,,A -3582,O=C(O)c1ccncc1C(=O)O,pK3,5.07,25 (assumed),"I=0.1 (KCl), mixed constants",E3bg,Approximate,F35a,,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3582,,A -3583,O=C(O)c1cccc([N+](=O)[O-])c1O,pK1,2.3,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3583,,A -3583,O=C(O)c1cccc([N+](=O)[O-])c1O,pK2,10.35,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3583,,A -3583,O=C(O)c1cccc([N+](=O)[O-])c1O,pK2,10.3,25 (assumed),"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3583,,A -3583,O=C(O)c1cccc([N+](=O)[O-])c1O,pK1,1.87,25,C=0.0005-0.0043,C2,Approximate,B123,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3583,,A -3583,O=C(O)c1cccc([N+](=O)[O-])c1O,pK2,10.33,25,C=0.0002,O5,Approximate,E25,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3583,,A -3584,O=C(O)c1ccc([N+](=O)[O-])cc1O,pK1,2.23,25,C=0.0007-0.0024,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3584,,A -3584,O=C(O)c1ccc([N+](=O)[O-])cc1O,pK1,2.31,25,"C=0.00008, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3584,,A -3584,O=C(O)c1ccc([N+](=O)[O-])cc1O,pK1,2.63,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3584,,A -3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,pK1,2.12,25,C=0.0008-0.0036,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3585,,A -3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,pK1,2.32,25,"C=0.00009, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3585,,A -3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,pK2,10.34,25,C=0.00005,O5,Approximate,E24,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3585,,A -3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,pK1,2.1,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3585,,A -3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,pK2,10.6,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3585,,A -3586,O=C(O)c1c(O)cccc1[N+](=O)[O-],pK1,2.24,25,C=0.00035-0.0032,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-6-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3586,,A -3587,O=C(O)c1ccc(O)c([N+](=O)[O-])c1,pK2,6.41,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"benzoic acid, 4-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3587,,A -3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,pK1,1.4,20,"C=0.0017, I=0.1 (NaNO3), mixed constants",E3bg,Uncertain,A52,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chelidamic acid,serjeant,serjeant3588,,A -3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,pK2,3.11,20 (assumed),"C=0.0017, I=0.1 (NaNO3), mixed constants",E3bg,Approximate,A52,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chelidamic acid,serjeant,serjeant3588,,A -3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,pK3,10.88,20 (assumed),"C=0.0017, I=0.1 (NaNO3), mixed constants",E3bg,Approximate,A52,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chelidamic acid,serjeant,serjeant3588,,A -3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,pK2,3.2,25,"I=0.11(NaClO4), mixed constants",O5,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chelidamic acid,serjeant,serjeant3588,,A -3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,pK3,10.8,25,"I=0.11(NaClO4), mixed constants",O5,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chelidamic acid,serjeant,serjeant3588,,A -3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,pK2,3.47,25 (assumed),I=0.005-0.01,E3bg,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chelidamic acid,serjeant,serjeant3588,,A -3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,pK3,11.4,25 (assumed),I=0.005-0.01,E3bg,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chelidamic acid,serjeant,serjeant3588,,A -3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,pK1,<2,25 (assumed),I=0.005-0.01,E3bg,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chelidamic acid,serjeant,serjeant3588,,A -3589,O=[N+]([O-])c1ccccc1C([N+](=O)[O-])[N+](=O)[O-],pK1,0.98,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3589,,A -3590,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,0.81,25,C=0.00005,O5,Approximate,D19,,,"phenol, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3590,,A -3590,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,not_stated,,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3590,,A -3591,Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,1.17,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3591,,A -3591,Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK2,5.04,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3591,,A -3592,COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,0.37,not_stated,"C=0.003, I=0.5(NaClO4)",O6,Uncertain,P16,,,"phenol, 3-methoxy-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3592,,A -3593,O=c1[nH]c2ccccc2s1,pK1,6.93,20+1,,DIS,Uncertain,N18,,,Benzthiazol-2(3H)-one,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3593,,A -3594,Oc1ccc2[nH]ncc2c1,pK1,10.05,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-5-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3594,,A -3595,Oc1cccc2cn[nH]c12,pK1,8.6,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-7-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3595,,A -3596,O=c1cccc2[nH][nH]cc1-2,pK1,8.65,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-4(2H)-one,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3596,,A -3597,O=c1ccc2c[nH][nH]c-2c1,pK1,9.35,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-6(2H)-one,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3597,,A -3598,Cc1nc(=O)[nH]c2nccnc12,pK(hydrated),10.85,20,"(hydrated), C=0.001",E3bg,Uncertain,A27,,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3598,,A -3598,Cc1nc(=O)[nH]c2nccnc12,pK(anhydrous),8.2,20 (assumed),"(anhydrous), rapid titration",E3bg,Uncertain,A27,,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3598,,A -3598,Cc1nc(=O)[nH]c2nccnc12,pK1,9,,"Equilibrium value of two forms -The anhydrous form is the stable form",,Approximate,I5,,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3598,,A -3599,Cc1cnc2cnc(=O)[nH]c2n1,pK(anhydrous),8.07,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3599,,A -3599,Cc1cnc2cnc(=O)[nH]c2n1,pK1,9.6,20,Equilibrium pK partial covalent hydration,E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3599,,A -3599,Cc1cnc2cnc(=O)[nH]c2n1,pK1,10.85,20,Covalently hydrated species,E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3599,,A -3600,Cc1cnc2[nH]cnc(=O)c2n1,pK1,8.19,20,C=0.01,E3bg,Approximate,A25,,,"pteridin-4(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3600,,A -3601,Cc1cnc2c(=O)nc[nH]c2n1,pK1,8.09,20,C=0.01,E3bg,Approximate,A25,,,"pteridin-4(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3601,,A -3602,Cc1nc2cnc[nH]c-2nc1=O,pK1,6.97,20,C=0.02,E3bg,Approximate,A38,,,"pteridin-7(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3602,,A -3603,Cc1cc(Cl)cc(Cl)c1O,pK1,8.14,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3603,,A -3604,Cc1cc(Cl)c(O)c(Cl)c1,pK1,7.19,25,C=0.0012,E3bg,Approximate,F17,,,"phenol, 2,6-dichloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3604,,A -3605,O=c1cccccc1S,pK1,5.9,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3605,,A -3607,O=C(C=NO)c1cccnc1,pK1,7.8,not_stated,C=0.04,E3bg,Uncertain,W36,,,"ethanal oxime, 2-oxo-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Pyridine, 3-hydroxyiminoacetyl",serjeant,serjeant3607,,A -3608,O=C(C=NO)c1ccncc1,pK1,7.8,not_stated,C=0.04,E3bg,Uncertain,W36,,,"ethanal oxime, 2-oxo-2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Pyridine, 4-hydroxyiminoacetyl",serjeant,serjeant3608,,A -3609,Cn1c(=O)[nH]c(=O)c2nccnc21,pK1,8.57,20,C=0.005,E3bg,Approximate,B135,,,"pteridine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3609,,A -3609,Cn1c(=O)[nH]c(=O)c2nccnc21,pK1,8.45,20,C=0.0001,E3bg,Approximate,P41,,,"pteridine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3609,,A -3610,Cn1c(=O)[nH]c2nccnc2c1=O,pK1,8,20,C=0.001,E3bg,Approximate,P41,,,"pteridine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3610,,A -3610,Cn1c(=O)[nH]c2nccnc2c1=O,pK1,8,20,C=0.001,E3bg,Uncertain,B135,,,"pteridine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3610,,A -3611,Cc1[nH]c(=O)[nH]c2nc(=O)cnc1-2,pK1,6.31,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2,7(1H,3H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3611,,A -3612,Cn1cnc2ncc(=O)[nH]c2c1=O,pK1,6.26,20,"C=0.001 -Probably an equilibrium pK involving hydrated and anhydrous species",E3bg,Approximate,P48,,,"pteridine-4,6(3H,5H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3612,,A -3613,Cn1cnc2[nH]c(=O)cnc2c1=O,pK1,6.19,20,C=0.001,E3bg,Approximate,P48,,,"pteridine-4,7(3H,8H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3613,,A -3614,Cc1nc2c(=O)[nH]cnc2[nH]c1=O,pK1,6.82,20,C=0.0013,E3bg,Approximate,A22,,,"pteridine-4,7(3H,8H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3614,,A -3614,Cc1nc2c(=O)[nH]cnc2[nH]c1=O,pK2,10.02,20 (assumed),C=0.0013,E3bg,Uncertain,A22,,,"pteridine-4,7(3H,8H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3614,,A -3615,Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2,pK1,7.12,,C=0.0025,E3bg,Uncertain,A42,,,"pteridine-6,7(1H,5H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3615,,A -3615,Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2,pK2,10.17,,C=0.0025,E3bg,Uncertain,A42,,,"pteridine-6,7(1H,5H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3615,,A -3616,Cn1cc(O)nc2c(=O)ncnc1-2,pK1,8.67,20,C=0.005,E3bg,Approximate,J4,,,"pteridin-4(8H)-one, 6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3616,,A -3617,Cn1c(=O)c(O)nc2ncncc21,pK1,7.02,20,C=0.01,E3bg,Approximate,B140,,,"pteridin-6(5H)-one, 7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3617,,A -3618,O=C(O)c1ccccc1S,pK1,3.54,,I=0.3,O,,T10,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3618,,A -3618,O=C(O)c1ccccc1S,pK2,8.60,,I=0.3,O,,T10,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3618,,A -3618,O=C(O)c1ccccc1S,pK2,8.88,25,"C=0.00007 -Thermodynamic quantity is given",O5,Approximate,I20,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3618,,A -3618,O=C(O)c1ccccc1S,pK2,8.2,27,"C=0.00007 -Thermodynamic quantity is given",O5,Approximate,D9,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3618,,A -3618,O=C(O)c1ccccc1S,pK2,7.79,35,"C=0.00007 -Thermodynamic quantity is given",O5,Approximate,F13,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3618,,A -3618,O=C(O)c1ccccc1S,pK2,8.4,,Conditions not stated,E3bg,Uncertain,S25,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3618,,A -3619,O=C(O)c1cccc(S)c1,pK2,6.32,20,,E3bg,Approximate,D9,,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3619,,A -3619,O=C(O)c1cccc(S)c1,pK1,6.2,30,,E3bg,Approximate,D9,,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3619,,A -3619,O=C(O)c1cccc(S)c1,pK1,6.15,28,,O5,Approximate,D9,,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3619,,A -3620,O=C(O)c1ccc(S)cc1,pK2,5.9,25,,O5,Approximate,D9,,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3620,,A -3620,O=C(O)c1ccc(S)cc1,pK2,5.8,25,C=0.00007,O5,Approximate,I20,,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3620,,A -3620,O=C(O)c1ccc(S)cc1,pK2,5.86,35,C=0.00007,O5,Approximate,F13,,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3620,,A -3621,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21,pK1,5.62,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3621,,A -3621,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21,pK2,9.85,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3621,,A -3622,Cn1c(=O)[nH]c2ncc(=O)[nH]c2c1=O,pK1,5.96,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3622,,A -3622,Cn1c(=O)[nH]c2ncc(=O)[nH]c2c1=O,pK2,9.72,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3622,,A -3623,Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,pK1,6.57,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3623,,A -3623,Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,pK2,9.45,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3623,,A -3624,Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21,pK1,3.31,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3624,,A -3624,Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21,pK2,10.51,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3624,,A -3624a,Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O,pK1,3.60,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3624a,,A -3624a,Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O,pK2,10.26,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3624a,,A -3625,Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,pK1,4.13,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3625,,A -3625,Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,pK2,10.09,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3625,,A -3626,Cn1c(=O)cnc2c(=O)[nH]c(=O)[nH]c21,pK1,11.70,20,,E3bg,Uncertain,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3626,,A -3627,O=C(NO)c1ccccc1[N+](=O)[O-],pK1,1.45,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3627,,A -3627,O=C(NO)c1ccccc1[N+](=O)[O-],pK2,7.05,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3627,,A -3627,O=C(NO)c1ccccc1[N+](=O)[O-],pK2,8.2,30,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3627,,A -3628,O=C(NO)c1cccc([N+](=O)[O-])c1,pK1,1.85,20+1,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3628,,A -3628,O=C(NO)c1cccc([N+](=O)[O-])c1,pK2,8.40,20+1,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3628,,A -3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,pK1,1.80,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3629,,A -3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,pK2,8.35,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3629,,A -3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,pK2,8.12,25,C=0.01 (?) (Possible error in detail given),E3bg,Uncertain,A10,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3629,,A -3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,pK2,8.01,30.5,"C=0.0006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3629,,A -3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,pK2,8.01,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3629,,A -3630,Nc1cc([N+](=O)[O-])ccc1C(=O)O,pK1,0.65,25,"C=0.0004, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3630,,A -3630,Nc1cc([N+](=O)[O-])ccc1C(=O)O,pK2,3.70,25,"C=0.0004, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3630,,A -3631,Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,pK1,1.55,25,C=0.01,O5,Approximate,S58,,,"benzoic acid, 3-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3631,,A -3631,Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,pK2,3.55,25,C=0.00008,E3bg,Approximate,S58,,,"benzoic acid, 3-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3631,,A -3632,O=C1CNc2[nH]c(=O)nc(C(=O)O)c2N1,pK(OH),12.04,20,"C=0.009, mixed constant",E3bg,Uncertain,C59,,,"1,2,5,6,7,8-hexahydro-2,6-dioxo-4-Pteridinecarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3632,,A -3633,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21,pK1,3.49,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3633,,A -3633,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21,pK2,9.60,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3633,,A -3634,Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O,pK1,4.02,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3634,,A -3634,Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O,pK2,9.57,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3634,,A -3635,Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21,pK1,4.36,20,C=0.001,,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3635,,A -3635,Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21,pK2,9.65,20,C=0.001,,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3635,,A -3636,O=C(O)c1cccc(S(=O)O)c1,pK(COOH),4.16,25,"I=0.002, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3636,,A -3636,O=C(O)c1cccc(S(=O)O)c1,pK(COOH),4.09,25 (assumed),"I=0.010, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3636,,A -3636,O=C(O)c1cccc(S(=O)O)c1,pK(COOH),4.05,25 (assumed),"I=0.025, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3636,,A -3636,O=C(O)c1cccc(S(=O)O)c1,pK(COOH),4.01,25 (assumed),"I=0.05, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3636,,A -3636,O=C(O)c1cccc(S(=O)O)c1,pK(COOH),3.95,25 (assumed),"I=0.10, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3636,,A -3636,O=C(O)c1cccc(S(=O)O)c1,pK(COOH),4.24,25 (assumed),I=0 (by extrapolation),E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3636,,A -3637,O=C(O)c1ccc(S(=O)O)cc1,pK(COOH),4.20,25,"I=0.002, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3637,,A -3637,O=C(O)c1ccc(S(=O)O)cc1,pK(COOH),4.14,25 (assumed),"I=0.004, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3637,,A -3637,O=C(O)c1ccc(S(=O)O)cc1,pK(COOH),4.11,25 (assumed),"I=0.010, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3637,,A -3637,O=C(O)c1ccc(S(=O)O)cc1,pK(COOH),4.06,25 (assumed),"I=0.025, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3637,,A -3637,O=C(O)c1ccc(S(=O)O)cc1,pK(COOH),4,25 (assumed),"I=0.05, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3637,,A -3637,O=C(O)c1ccc(S(=O)O)cc1,pK(COOH),3.86,25 (assumed),"I=0.10, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3637,,A -3637,O=C(O)c1ccc(S(=O)O)cc1,pK(COOH),4.27,25 (assumed),I=0,E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3637,,A -3638,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK1,4.7,25,C=0.00008,O5a,Approximate,R30,,,"phenol, 2-methyl-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3638,,A -3639,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,pK1,4.231,25,C=0.00002,O5a,Reliable,R30,,,"phenol, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3639,,A -3640,NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,pK(NH),10.28,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3640,,A -3641,O=C(O)c1ccc(S(=O)(=O)O)cc1,pK2,3.65,25,,O5,Uncertain,W12,,,"benzoic acid, 4-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3641,,A -3641,O=C(O)c1ccc(S(=O)(=O)O)cc1,pK2(D2O),4.12,25,,O5,Uncertain,W12,,,"benzoic acid, 4-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3641,,A -3642,O=c1ccc(S(=O)(=O)O)ccc1O,pK2,4.68,25,I=2.0,O5,Approximate,O12,,,"4-hydroxy-5-oxo-1,3,6-Cycloheptatrienesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,Tropolone-5-sulfonic-acid,serjeant,serjeant3642,,A -3642,O=c1ccc(S(=O)(=O)O)ccc1O,pK2,4.92,25,I=0.1,O5,,O10,,,"4-hydroxy-5-oxo-1,3,6-Cycloheptatrienesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,Tropolone-5-sulfonic-acid,serjeant,serjeant3642,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK2,2.48,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,11.97,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK2,2.62,20,"I=0.1-0.15(NaClO4), mixed constants",E3bg,Approximate,P30,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,11.95,20 (assumed),"I=0.1-0.15(NaClO4), mixed constants",O5,Approximate,P30,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK2,2.50,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L37,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,11.7,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Uncertain,L37,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK2,2.67,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,11.67,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK2,2.36,34.9,extrapolated to C=0,E3bg,Approximate,M99,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,11.59,34.9,extrapolated to C=0,E3bg,Approximate,M99,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK2,2.30,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,M8,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,11.41,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,M8,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK2,2.30,25,"I=1.0(NaClO4), mixed constants",E3bg,Approximate,M55,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,11.47,25,"I=1.0(NaClO4), mixed constants",E3bg,Approximate,M55,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK2,2.23-2.31,25,"C=0.01, I=1.0(KCl, KNO3, NaClO4), concentration constant",E3bg,Uncertain,M6,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,12.00,25,"C=0.0005, I=0.1 in various buffers",E3bg,Uncertain,M6,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,11.96,25,I=0.1 in various buffers,E3bg,Uncertain,M6,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,pK3,12.23,25,I=0.16-0.19 in various buffers,E3bg,Uncertain,M6,,- Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,5-Sulfosalicylic acid,serjeant,serjeant3643,,A -3644,S=c1[nH]c2ccccc2[nH]1,pK1,9.18,20,I=0.4,E and O5,Uncertain,L62,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3644,,A -3644,S=c1[nH]c2ccccc2[nH]1,pK2,10.98,20,I=0.4,E and O5,Uncertain,L62,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3644,,A -3644,S=c1[nH]c2ccccc2[nH]1,pK1,10.24,20,C=0.000012 in 0.01M buffers,O5,Approximate,B127,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3644,,A -3644,S=c1[nH]c2ccccc2[nH]1,pK1,10.33,25,I=0.2,O5,,L10,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3644,,A -3645,Cc1cnc2c(=S)nc[nH]c2n1,pK1,7.02,20,C=0.0006,E3bg,Approximate,A26,,,"pteridine-4(1H)-thione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3645,,A -3647,Cn1c(N)nc(=O)c2nccnc21,pK1,2.86,20,,O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3647,,A -3648,Cn1c(N)nc2nccnc2c1=O,pK1,2.18,20,,O5,Approximate,P52,,,"pteridin-4(3H)-one, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3648,,A -3649,Cc1cnc2[nH]c(N)nc(=O)c2n1,pK1,2.8,22,I=0.1,O2,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3649,,A -3649,Cc1cnc2[nH]c(N)nc(=O)c2n1,pK2,8.3,22 (assumed),C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3649,,A -3650,CNc1nc(=O)c2nccnc2[nH]1,pK1,1.95,20,,E3bg/O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3650,,A -3650,CNc1nc(=O)c2nccnc2[nH]1,pK2,7.95,20,,E3bg/O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3650,,A -3652,Cc1ccc(O)c(Cl)c1,pK1,8.74,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2-chloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3652,,A -3653,Cc1cccc(Cl)c1O,pK1,8.69,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2-chloro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3653,,A -3654,Cc1cc(Cl)ccc1O,pK1,9.706,25,C=0.0003,O5a,Approximate,R29,,,"phenol, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3654,,A -3654,Cc1cc(Cl)ccc1O,pK1,9.55,20,"C=0.00001-0.0001, I=0.1(NaClO4) -1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3654,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.549,25,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.43,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.860,5,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.776,10,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.696,15,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.621,20,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.489,30,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.429,35,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.372,40,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.318,45,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.270,50,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.218,55,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3655,Cc1cc(O)ccc1Cl,pK1,9.173,60,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3655,,A -3656,ON=Cc1ccccc1O,pK2,9.30,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK3,12.10,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK1,1.4,25,I=0.26,E3bg,Uncertain,L72,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK2,9.18,25 (assumed),I=0.26,E3bg,Approximate,L72,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK3,12.11,25 (assumed),I=0.26,E3bg,Approximate,L72,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK2,9.17,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK2,9.20,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.01","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK2,9.05,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.025","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK2,8.98,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.05","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK2,8.90,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.075","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK2,8.85,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.100","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK3,11.90,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.01","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK3,11.85,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.025","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK3,11.62,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.05","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK3,11.50,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.075","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3656,ON=Cc1ccccc1O,pK3,11.07,25,"C=0.01, I=0.1(KCl), mixed constant -I=0.100","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3656,,A -3657,ON=Cc1ccc(O)cc1,pK1,8.93,25,"C=0.01, I=0. 1(KCl), mixed constant",E3bg,Approximate,G39,,,"benzaldehyde oxime, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3657,,A -3658,NC(=O)c1ccccc1O,pK1,8.7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3658,,A -3658,NC(=O)c1ccccc1O,pK1,8.89,25,"I=1.0(NaClO4), mixed constant",O5,Uncertain,A11,,,"benzenecarboxamide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3658,,A -3659,NC(=O)c1cccc(O)c1,pK1,9.3,25,,O5,Approximate,C71,,,"benzenecarboxamide, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3659,,A -3660,NC(=O)c1ccc(O)cc1,pK1,8.56,25,,O5,Approximate,C70,,,"benzenecarboxamide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3660,,A -3661,O=C(NO)c1ccccc1,pK1,2.25,30,I=0.1(NaClO4),E3bg,Approximate,D63,,- Other values in A10 A44 B24 S116 S137 and W39,Benzohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3661,,A -3661,O=C(NO)c1ccccc1,pK2,8.43,30,I=0.1(NaClO4),E3bg,Approximate,D63,,- Other values in A10 A44 B24 S116 S137 and W39,Benzohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3661,,A -3661,O=C(NO)c1ccccc1,pK1,1.85,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,- Other values in A10 A44 B24 S116 S137 and W39,Benzohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3661,,A -3661,O=C(NO)c1ccccc1,pK2,8.805,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,- Other values in A10 A44 B24 S116 S137 and W39,Benzohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3661,,A -3661,O=C(NO)c1ccccc1,pK1,2.25,30,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,S59,,- Other values in A10 A44 B24 S116 S137 and W39,Benzohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3661,,A -3661,O=C(NO)c1ccccc1,pK2,8.91,25,"C=0.01, I=0.01",E3bg,Approximate,S67,,- Other values in A10 A44 B24 S116 S137 and W39,Benzohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3661,,A -3661,O=C(NO)c1ccccc1,pK2,8.43,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,- Other values in A10 A44 B24 S116 S137 and W39,Benzohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3661,,A -3662,Nc1ccccc1C(=O)O,pK1,2.296,10,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3662,Nc1ccccc1C(=O)O,pK2,4.955,10,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3662,Nc1ccccc1C(=O)O,pK1,1.89,25,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3662,Nc1ccccc1C(=O)O,pK2,4.866,25,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3662,Nc1ccccc1C(=O)O,pK1,2.11,25,"C=0.001, 1% ethanol",E3g,Approximate,L71,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3662,Nc1ccccc1C(=O)O,pK2,4.95,25,"C=0.001, 1% ethanol",E3g,Approximate,L71,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3662,Nc1ccccc1C(=O)O,pK1,2.17,25,"C=0.00066, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3662,Nc1ccccc1C(=O)O,pK2,4.85,25 (assumed),"C=0.00066, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3662,Nc1ccccc1C(=O)O,pK2,4.86,30,I=0.1 (KCl),E3bg,Approximate,C23,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3662,Nc1ccccc1C(=O)O,pK2,4.77,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Anthranilic acid,serjeant,serjeant3662,,A -3663,Nc1cccc(C(=O)O)c1,pK1,3.12,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3663,,A -3663,Nc1cccc(C(=O)O)c1,pK2,4.74,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3663,,A -3663,Nc1cccc(C(=O)O)c1,pK2,4.8,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3663,,A -3664,Nc1ccc(C(=O)O)cc1,pK1,2.62,10,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3664,,A -3664,Nc1ccc(C(=O)O)cc1,pK2,4.730,10,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3664,,A -3664,Nc1ccc(C(=O)O)cc1,pK1,2.204,25,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3664,,A -3664,Nc1ccc(C(=O)O)cc1,pK2,4.680,25,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3664,,A -3664,Nc1ccc(C(=O)O)cc1,pK1,2.41,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3664,,A -3664,Nc1ccc(C(=O)O)cc1,pK2,4.85,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3664,,A -3664,Nc1ccc(C(=O)O)cc1,pK2,4.6,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3664,,A -3665,CC1=CC(=O)C=CC1=NO,pK1,6.95,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3665,,A -3666,CC1=CC(=NO)C=CC1=O,pK1,6.9,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3666,,A -3668,Cc1cccc(C(=O)O)n1,pK1,0.9,18+-2,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,"2-Pyridinecarboxylic acid, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3668,,A -3668,Cc1cccc(C(=O)O)n1,pK2,5.77,18+-2,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,"2-Pyridinecarboxylic acid, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3668,,A -3670,Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O,pK1,7.98,20,,O5,Uncertain,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3670,,A -3670,Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O,pK2,10.15,20,,O5,Uncertain,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3670,,A -3671,Cn1c(=O)cnc2c(=O)nc(N)[nH]c21,pK1,8.1,20,,O5,Approximate,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3671,,A -3672,Cn1c(N)nc2[nH]c(=O)cnc2c1=O,pK1,7.45,20,,O5,Uncertain,P57,,,"pteridine-4,7(3H,8H)-dione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3672,,A -3673,Cn1c(=O)cnc2c(=O)[nH]c(N)nc21,pK1,8.1,20,,O5,Uncertain,P57,,,"pteridine-4,7(3H,8H)-dione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3673,,A -3674,COc1ccc(O)c(Br)c1,pK1,8.81,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3674,,A -3674,COc1ccc(O)c(Br)c1,pK1,8.69,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3674,,A -3674,COc1ccc(O)c(Br)c1,pK1,8.57,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3674,,A -3675,COc1ccc(O)cc1Br,pK1,9.3,10,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3675,,A -3675,COc1ccc(O)cc1Br,pK1,9.16,20,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3675,,A -3675,COc1ccc(O)cc1Br,pK1,9.02,30,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3675,,A -3676,NC(=O)c1ccc(O)cc1O,pK1,7.5,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3676,,A -3677,NC(=O)c1c(O)cccc1O,pK1,7.1,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3677,,A -3679,O=C(NO)c1ccc(O)cc1,pK1,8.93,,I=0.2(NaCl),E3bg,Uncertain,C72,,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3679,,A -3680,Nc1ccc(O)cc1C(=O)O,pK1,2.72,25,"C=0.00085, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3680,,A -3680,Nc1ccc(O)cc1C(=O)O,pK2,5.37,25,"C=0.00085, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3680,,A -3681,Nc1ccc(C(=O)O)c(O)c1,pK1,2.05,25,"I=0.5(NaClO4), concentration constants",E3bg,Uncertain,M8,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,PAS,serjeant,serjeant3681,,A -3681,Nc1ccc(C(=O)O)c(O)c1,pK2,3.66,25,"I=0.5(NaClO4), concentration constants",E3bg,Uncertain,M8,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,PAS,serjeant,serjeant3681,,A -3681,Nc1ccc(C(=O)O)c(O)c1,pK2,3.88,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,PAS,serjeant,serjeant3681,,A -3681,Nc1ccc(C(=O)O)c(O)c1,pK2,4.36,25,I=1.0(KNO3),E3bg,Uncertain,G49,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,PAS,serjeant,serjeant3681,,A -3681,Nc1ccc(C(=O)O)c(O)c1,pK3,13.74,25,"I=1.0(NaClO4), mixed constant",O7,Uncertain,A11,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,PAS,serjeant,serjeant3681,,A -3683,COc1ccc(O)c(N=O)c1,pK1,6.592,25,I=0.0016-0.55,"O5, R4",Approximate,M33,,,"phenol, 4-methoxy-2-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3683,,A -3684,Cc1ccc([N+](=O)[O-])cc1O,pK1,8.592,25,C=0.0004,O5a,Approximate,R29,,,"phenol, 2-methyl-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3684,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.409,25,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.25,25,"C=0.0001-0.00001, I=0.1, mixed -constant",O5,Approximate,H11,,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.671,5,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.596,10,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.525,15,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.466,20,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.354,30,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.303,35,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.257,40,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.215,45,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.176,50,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.133,55,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3685,Cc1ccc([N+](=O)[O-])c(O)c1,pK1,7.099,60,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3685,,A -3686,Cc1ccc(O)c([N+](=O)[O-])c1,pK1,7.597,25,C=0.0005,O5a,Approximate,R29,,,"phenol, 4-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3686,,A -3686,Cc1ccc(O)c([N+](=O)[O-])c1,pK1,7.4,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3686,,A -3687,Cc1ccc(O)cc1[N+](=O)[O-],pK1,8.622,25,C=0.0005,O5a,Approximate,R29,,,"phenol, 4-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3687,,A -3688,O=C(O)c1cccc(CO)n1,pK1,1.2,25,Insufficient details,E3bg,Uncertain,G42,,,"2-Pyridinecarboxylic acid, 6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3688,,A -3688,O=C(O)c1cccc(CO)n1,pK2,4.61,25,Insufficient details,E3bg,Uncertain,G42,,,"2-Pyridinecarboxylic acid, 6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3688,,A -3689,Cn1cc(C(=O)O)ccc1=O,pK1,3.84,20,C=0.005,E3bg,Approximate,A18,,,"3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3689,,A -3690,NNC(=O)c1ccccc1[N+](=O)[O-],pK1,2.48,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3690,,A -3690,NNC(=O)c1ccccc1[N+](=O)[O-],pK(NH),11.34,25,Mixed constant(?),O5,Uncertain,T43,,,"benzohydrazide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3690,,A -3691,NNC(=O)c1cccc([N+](=O)[O-])c1,pK1,2.73,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3691,,A -3691,NNC(=O)c1cccc([N+](=O)[O-])c1,pK(NH),11.36,25,Mixed constant(?),O5,Uncertain,T43,,,"benzohydrazide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3691,,A -3692,NNC(=O)c1ccc([N+](=O)[O-])cc1,pK1,2.69,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3692,,A -3692,NNC(=O)c1ccc([N+](=O)[O-])cc1,pK(NH),11.26,25 (assumed),Mixed constant(?),O5,Uncertain,T43,,,"benzohydrazide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3692,,A -3693,Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21,pK1,7.95,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3693,,A -3693,Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21,pK2,10.20,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3693,,A -3694,Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O,pK1,7.60,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3694,,A -3694,Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O,pK2,10.95,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3694,,A -3696,COc1c(O)cccc1[N+](=O)[O-],pK1,7.83,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3696,,A -3697,COc1cc([N+](=O)[O-])ccc1O,pK1,6.63,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3697,,A -3698,COc1ccc([N+](=O)[O-])cc1O,pK1,8,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3698,,A -3699,COc1cccc([N+](=O)[O-])c1O,pK1,6.84,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-6-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3699,,A -3700,COc1cc(O)ccc1[N+](=O)[O-],pK1,6.1,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 3-methoxy-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3700,,A -3701,COc1ccc([N+](=O)[O-])c(O)c1,pK1,7.09,25,"C=0.0001-0.00001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 5-methoxy-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3701,,A -3701,COc1ccc([N+](=O)[O-])c(O)c1,pK1,6.54,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 5-methoxy-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3701,,A -3702,COc1ccc(O)c([N+](=O)[O-])c1,pK1,7.31,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3702,,A -3702,COc1ccc(O)c([N+](=O)[O-])c1,pK1,7.54,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3702,,A -3702,COc1ccc(O)c([N+](=O)[O-])c1,pK1,7.47,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3702,,A -3702,COc1ccc(O)c([N+](=O)[O-])c1,pK1,7.4,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3702,,A -3702,COc1ccc(O)c([N+](=O)[O-])c1,pK1,7.47,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3702,,A -3703,COc1ccc(O)cc1[N+](=O)[O-],pK1,8.8,10,I=0.1(KCl),O5,Approximate,S111,,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3703,,A -3703,COc1ccc(O)cc1[N+](=O)[O-],pK1,8.68,20,I=0.1(KCl),O5,Approximate,S111,,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3703,,A -3703,COc1ccc(O)cc1[N+](=O)[O-],pK1,8.68,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3703,,A -3704,COc1cc[n+]([O-])c(C(=O)O)c1,pK1,4.4,,C=0.04 or 0.001(?),E,,K51,,,"2-Pyridinecarboxylic acid, N-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3704,,A -3705,COc1cc[n+]([O-])cc1C(=O)O,pK(N+-OH),2.88,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3705,,A -3706,O=C(O)c1ccccc1P(O)O,pK1,1.32,25,"C=0.05, mixed constants",E3bg,Uncertain,Q1,,,"benzoic acid, 2-dihydroxyphosphino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3706,,A -3706,O=C(O)c1ccccc1P(O)O,pK2,4.06,25,"C=0.05, mixed constants",E3bg,Uncertain,Q1,,,"benzoic acid, 2-dihydroxyphosphino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3706,,A -3707,O=C(O)c1ccccc1OP(=O)(O)O,pK1,1.35,27,,E3d,Uncertain,C32,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3707,,A -3707,O=C(O)c1ccccc1OP(=O)(O)O,pK2,3.87,27,,E3d,Uncertain,C32,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3707,,A -3707,O=C(O)c1ccccc1OP(=O)(O)O,pK3,6.74,27,,E3d,Uncertain,C32,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3707,,A -3707,O=C(O)c1ccccc1OP(=O)(O)O,pK2,3.73,26 (assumed),I=0.1,E3bg,Approximate,C33,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3707,,A -3707,O=C(O)c1ccccc1OP(=O)(O)O,pK3,6.51,26 (assumed),I=0.1,E3bg,Approximate,C33,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3707,,A -3707,O=C(O)c1ccccc1OP(=O)(O)O,pK2,3.69,25,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3707,,A -3707,O=C(O)c1ccccc1OP(=O)(O)O,pK3,6.61,25,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3707,,A -3707,O=C(O)c1ccccc1OP(=O)(O)O,pK2,3.60,34.9,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3707,,A -3707,O=C(O)c1ccccc1OP(=O)(O)O,pK3,6.45,34.9,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3707,,A -3708,O=C(O)c1cccc(OP(=O)(O)O)c1,pK1,0.85,26,"C=0.1, I=0.1",E3bg,Uncertain,C31,,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3708,,A -3708,O=C(O)c1cccc(OP(=O)(O)O)c1,pK2,3.91,26 (assumed),"C=0.01, I=0.1 -pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3708,,A -3708,O=C(O)c1cccc(OP(=O)(O)O)c1,pK3,5.90,26 (assumed),"C=0.01, I=0.1 -pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3708,,A -3709,O=C(O)c1ccc(OP(=O)(O)O)cc1,pK1,0.88,26,"C=0.1, I=0.1",E3bg,Uncertain,C31,,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3709,,A -3709,O=C(O)c1ccc(OP(=O)(O)O)cc1,pK2,4.20,26 (assumed),"C=0.01, I=0.1 -pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3709,,A -3709,O=C(O)c1ccc(OP(=O)(O)O)cc1,pK3,5.90,26 (assumed),"C=0.01, I=0.1 -pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3709,,A -3710,NC(=S)c1ccccc1,pK1,12.8,not_stated,C=0.00001,O5,Uncertain,W4,,,Benzenecarbothioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thiobenzamide,serjeant,serjeant3710,,A -3711,NC(=NO)c1ccccc1,pK1,5.1,,I=0.2,E,Approximate,M47,,,Benzenecarboxamide oxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3711,,A -3711,NC(=NO)c1ccccc1,pK2,11.83,,I=0.2,E,Approximate,M47,,,Benzenecarboxamide oxime,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3711,,A -3712,NNC(=O)c1ccccc1,pK1,3.05,25,Mixed constant(?),E3bg,Uncertain,T43,,,Benzohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3712,,A -3712,NNC(=O)c1ccccc1,pK(NH),12.52,25,Mixed constant(?),O5,Uncertain,T43,,,Benzohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3712,,A -3713,CCc1n[nH]c2nc(N)nc(=O)c-2n1,pK1,1.15,20,"I=0.01, mixed constants",O5,Approximate,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3713,,A -3713,CCc1n[nH]c2nc(N)nc(=O)c-2n1,pK2,7.00,20,"I=0.01, mixed constants",O5,Approximate,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3713,,A -3714,COc1cccc(S)c1,pK1,6.385,25,m=0.0001,O5a,Reliable,D28,,,"benzenethiol, 3-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3714,,A -3715,COc1ccc(S)cc1,pK1,6.775,25,"m=0.001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3715,,A -3719,NC(=O)c1cc(N)ccc1O,pK1,9.11,25,"I=1.0(NaClO4), mixed constant",O5,Uncertain,A11,,,"benzenecarboxamide, 3-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3719,,A -3720,Nc1ccccc1C(=O)NO,pK1,9,30,,E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3720,,A -3721,Nc1ccc(C(=O)NO)cc1,pK1,9.42,25,C=0.01 (?),E3bg,Approximate,A10,,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3721,,A -3721,Nc1ccc(C(=O)NO)cc1,pK1,9.32,not_stated,"C=0.04, I=0.1(KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3721,,A -3721,Nc1ccc(C(=O)NO)cc1,pK1,9.32,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3721,,A -3723,CC1Nc2c([nH]cnc2=O)NC1=O,pK1,8.43,20,C=0.002,E3bg,Approximate,A22,,,"pteridine-4,7(1H,8H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3723,,A -3723,CC1Nc2c([nH]cnc2=O)NC1=O,pK2,>11,20 (assumed),C=0.002,E3bg,Approximate,A22,,,"pteridine-4,7(1H,8H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3723,,A -3724,Cn1c(=O)c2[nH]cnc2n(C)c1=O,pK1,8.68,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 1,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3724,,A -3724,Cn1c(=O)c2[nH]cnc2n(C)c1=O,pK1,8.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3724,,A -3725,Cn1c(=O)[nH]c2ncn(C)c2c1=O,pK1,8.6,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3725,,A -3726,Cn1c(=O)[nH]c2c(ncn2C)c1=O,pK1,5.99,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 1,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3726,,A -3726,Cn1c(=O)[nH]c2c(ncn2C)c1=O,pK1,6.3,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3726,,A -3727,Cn1cnc2c1c(=O)[nH]c(=O)n2C,pK1,10,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3727,,A -3727,Cn1cnc2c1c(=O)[nH]c(=O)n2C,pK1,11,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3727,,A -3728,Cn1cnc2c(=O)[nH]c(=O)n(C)c21,pK1,10.14,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 3,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3728,,A -3728,Cn1cnc2c(=O)[nH]c(=O)n(C)c21,pK1,10.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3728,,A -3729,Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C,pK1,6.2,20,C=0.001,E3bg,Approximate,P49,,,"purine-2,6(1H,3H)-dione, 8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3729,,A -3730,CCn1cnc2c(=O)[nH]c(=O)[nH]c21,pK1,6.14,20,C=0.001,E3bg,Approximate,P53,,,"purine-2,6(1H,3H)-dione, 9-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3730,,A -3731,Cn1c(=O)c2cn[nH]c2n(C)c1=O,pK1,9.26,20,C=0.001,E3bg,Approximate,P59,,,"1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 5,7-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3731,,A -3732,Cc1ccc(S(=O)O)cc1,pK1,2.8,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3732,,A -3732,Cc1ccc(S(=O)O)cc1,pK1,1.99,25,I=0.005,E3bg,Uncertain,B179,,,"benzenesulfinic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3732,,A -3733,O=S(O)Cc1ccccc1,pK1,1.45,20,"C=0.1, mixed constant",E3bg,Approximate,R54,,,"methanesulfinic acid, phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3733,,A -3734,CS(=O)c1ccccc1O,pK1,7.6,25,Conditions not stated,E3bg,Approximate,F25,,,"phenol, 2-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3734,,A -3734,CS(=O)c1ccccc1O,pK1,~7.8,,Conditions not stated,O5,Uncertain,B179,,,"phenol, 2-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3734,,A -3735,CS(=O)c1cccc(O)c1,pK1,8.75,25,I=0.01,E3bg,Approximate,B105,,,"phenol, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3735,,A -3735,CS(=O)c1cccc(O)c1,pK1,8.79,25,I=0.01,E3bg,Approximate,F25,,,"phenol, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3735,,A -3736,CS(=O)c1ccc(O)cc1,pK1,8.28,25,Mixed constant,E3bg,Approximate,B105,,,"phenol, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3736,,A -3736,CS(=O)c1ccc(O)cc1,pK1,8.43,25,Mixed constant,E3bg,Approximate,F25,,,"phenol, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3736,,A -3737,CCc1ccc(C(=O)O)s1,pK1,3.7,25,C=0.005; mixed constant,E3bg,Approximate,B188,Value in mixed solvent is also given,,5-ethyl-2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3737,,A -3738,Cc1ccc([Se](=O)O)cc1,pK1,4.55,25,"I=0.005, 4% methanol",E3bg,Approximate,D23,,,"benzeneseleninic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3738,,A -3739,C=CCc1c(O)[nH]c(=O)[nH]c1=O,pK1,4.78,25,,E3bg,Approximate,M80,Thermodynamic quantities are also given,,"pyrimidine-2,4(1H,3H)-dione, 5-allyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3739,,A -3740,CNC(=O)c1nc(C=O)c(N)[nH]c1=O,pK1,6.01,20,"C=0.0001, I=0.01, mixed constant",O5,Approximate,A39,,,"2-Pyrazinecarboxamide, 5-amino-6-formyl-3,4-dihydro-N-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3740,,A -3741,O=c1[nH]c(=O)c2ncn(CCO)c2[nH]1,pK1,5.93,20,C=0.001,E3bg,Approximate,P53,,,"purine-2,6(1H,3H)-dione, 9-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3741,,A -3745,COc1ccc(S(=O)O)cc1,pK1,2.72,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3745,,A -3746,Cc1ccc(S(=O)(=O)O)cc1,pK1,-1.34,25,Saturated aq. solution,NMR,Very uncertain,D39,,,"benzenesulfonic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3746,,A -3746a,CS(=O)(=O)c1ccc(O)cc1,pK1,7.72,25,No details,,Uncertain,C76,,,"phenol, 4-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3746a,,A -3747,Cn1c(C(=O)O)cc(=O)n(C)c1=O,pK1,0.8,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3747,,A -3748,Cc1cccc(C(N)=S)n1,pK1,12.62,25,"C=0.0001, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,"2-Pyridinecarbothioamide, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3748,,A -3748,Cc1cccc(C(N)=S)n1,pK1,12.75,25 (assumed),"C=0.0001, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,"2-Pyridinecarbothioamide, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3748,,A -3749,CSc1ncc2[nH]c(C)nc2n1,pK1,-1.03,20,"C<0.0001, I=0.01",O5,Uncertain,B138,,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3749,,A -3749,CSc1ncc2[nH]c(C)nc2n1,pK2,2.83,20 (assumed),"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3749,,A -3749,CSc1ncc2[nH]c(C)nc2n1,pK3,9.58,20 (assumed),"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3749,,A -3750,NCc1ccccc1O,pK(OH),8.89,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3750,,A -3751,NCc1cccc(O)c1,pK(OH),9.06,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3751,,A -3752,NCc1ccc(O)cc1,pK(OH),9.14,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3752,,A -3753,NNC(=O)Cc1ccncc1,pK(NH),11.07,25,Mixed constant (?),E3bg,Uncertain,T43,,,"acetohydrazide, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3753,,A -3754,CN(O)N=Nc1ccccc1,pK1,12.11,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3754,,A -3755,CC1=Nc2c([nH]c(N)nc2=O)NC1,pK1,3.2,22,"I=0.1, mixed constants",O5,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-7,8-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3755,,A -3755,CC1=Nc2c([nH]c(N)nc2=O)NC1,pK2,10.6,22 (assumed),C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-7,8-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3755,,A -3756,O=C1NC(=O)C2CCCC12,pK(cis),9.53,,Conditions not stated,E3bg,Uncertain,C62,,,"3-Azabicyclo[3.3.0]octane-2,4-dione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3756,,A -3757,NCc1cccc(O)c1O,pK1,8.3,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3757,,A -3758,NCc1ccc(O)c(O)c1,pK1,8.6,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3758,,A -3759,COc1ccc(O)c(N)c1,pK1,10.2,10,"I=0.1 (KCl), mixed constant",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3759,,A -3759,COc1ccc(O)c(N)c1,pK1,10.07,20,"I=0.1 (KCl), mixed constant",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3759,,A -3759,COc1ccc(O)c(N)c1,pK1,9.94,30,"I=0.1 (KCl), mixed constant",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3759,,A -3759,COc1ccc(O)c(N)c1,pK1,10.07,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3759,,A -3762,Cc1cc(=O)n(O)c(O)c1C,pK1,5.05,,Conditions not stated,E3bg,Uncertain,A50,,,"pyridin-2(1H)-one, 1,6-dihydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3762,,A -3762,Cc1cc(=O)n(O)c(O)c1C,pK2,10.35,,Conditions not stated,E3bg,Uncertain,A50,,,"pyridin-2(1H)-one, 1,6-dihydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3762,,A -3763,NC(=O)C(C(N)=O)C1NC(=O)Nc2nn[nH]c21,pK1,7.84,20,C=0.00002,O5,Approximate,A33,,,"propanediamide, 2-(4,5,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3763,,A -3764,O=P(O)(O)Cc1ccccc1,pK1,1.8,17,C=0.02,E3bg,Uncertain,L21,,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3764,,A -3764,O=P(O)(O)Cc1ccccc1,pK2,7.4,17,C=0.02,E3bg,Uncertain,L21,,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3764,,A -3764,O=P(O)(O)Cc1ccccc1,pK1,2.3,not_stated,C=0.05,E3bg,Uncertain,C38,Value in mixed solvent is also given,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3764,,A -3764,O=P(O)(O)Cc1ccccc1,pK2,7.55,not_stated,C=0.05,E3bg,Uncertain,C38,Value in mixed solvent is also given,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3764,,A -3764a,CP(=O)(O)Oc1ccccc1,pK1,1.39,not_stated,C=0.1,E3bg,Uncertain,B44,,,Phenyl hydrogen methylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3764a,,A -3764a,CP(=O)(O)Oc1ccccc1,pK1,1.47,not_stated (assumed),C=0.001,O5,Uncertain,B44,,,Phenyl hydrogen methylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3764a,,A -3765,O=[As](O)(O)Cc1ccccc1,pK1,4.43,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Benzylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3765,,A -3765,O=[As](O)(O)Cc1ccccc1,pK2,7.51,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Benzylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3765,,A -3766,CCOC(=O)C1=C(O)CNC1=O,pK1,2.34,,Conditions not stated,O5,Uncertain,M109,,,Ethyl 4-hydroxy-2-oxo-3-pyrroline-3-carboxylate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3766,,A -3768,O=P(O)(O)OCc1ccccc1,pK1,1.59,,C=0.0008-0.0011,O2,Approximate,K66,,,Benzyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3768,,A -3768,O=P(O)(O)OCc1ccccc1,pK2,6.12,,C=0.0008-0.0011,O2,Approximate,K66,,,Benzyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3768,,A -3769,O=P(O)(O)COc1ccccc1,pK1,1.37,20,Mixed constants (?),O5,Approximate,P60,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3769,,A -3769,O=P(O)(O)COc1ccccc1,pK2,6.84,20 (assumed),I=0.02,E3bg,Approximate,P60,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3769,,A -3769,O=P(O)(O)COc1ccccc1,pK2,6.82,20 (assumed),I=0.01-0.02,O5,Approximate,P60,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3769,,A -3769,O=P(O)(O)COc1ccccc1,pK1,1.38,not_stated,Mixed constants (?),,,M51,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3769,,A -3769,O=P(O)(O)COc1ccccc1,pK2,6.75,not_stated,Mixed constants (?),,,M51,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3769,,A -3770,Cc1ccc(OP(=O)(O)O)cc1,pK1,1.64,not_stated,"C=0.005, I=0.025, mixed constants, 7% ethanol",E3bg,Uncertain,M57,,,p-Tolyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3770,,A -3770,Cc1ccc(OP(=O)(O)O)cc1,pK2,6.45,not_stated,"C=0.005, I=0.025, mixed constants, 7% ethanol",E3bg,Uncertain,M57,,,p-Tolyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3770,,A -3771,Cc1cc(C)n(CC(=O)O)n1,pK1,3.9,room temp.,C=0.01,E3bg,Uncertain,H1,,,"acetic acid, 2-(3,5-dimethyl-1-pyrazolyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3771,,A -3772,Cc1c(C)n(C)c(=O)[nH]c1=O,pK1,10.4,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 1,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3772,,A -3773,Cc1[nH]c(=O)n(C)c(=O)c1C,pK1,10.8,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3773,,A -3774,Nc1nccc(CC(N)C(=O)O)n1,pK1,2.4,,Conditions not stated,E3bg,Uncertain,B46,,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Lathytine,serjeant,serjeant3774,,A -3774,Nc1nccc(CC(N)C(=O)O)n1,pK2,4.1,,Conditions not stated,E3bg,Uncertain,B46,,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Lathytine,serjeant,serjeant3774,,A -3774,Nc1nccc(CC(N)C(=O)O)n1,pK3,9,,Conditions not stated,E3bg,Uncertain,B46,,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Lathytine,serjeant,serjeant3774,,A -3775,CC1CC(=NO)C(=O)C(=NO)C1,pK1,8.5,25,"C=0.01, I=0.1(KCl)",E3bg,Uncertain,J11,,,"1,2,3-Cyclohexanetrione, 1,3-dioxime, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3775,,A -3776,CC1(C(=O)O)CCC(C#N)N1O,pK1,3.6,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrrolidinecarboxylic acid, 5-cyano-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3776,,A -3777,O=C(O)C1CCC(=NO)C(=NO)C1,pK1,4.85,not_stated,,E3bg,Uncertain,B19,,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3777,,A -3777,O=C(O)C1CCC(=NO)C(=NO)C1,pK2,10.45,not_stated (assumed),,O5,Uncertain,B19,,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3777,,A -3777,O=C(O)C1CCC(=NO)C(=NO)C1,pK3,12.37,not_stated (assumed),,O5,Uncertain,B19,,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3777,,A -3779,O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-],pK1,3.52,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3779,,A -3779,O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-],pK2,4.96,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3779,,A -3780,COC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],pK1,1.13,20,"Aq. HClO4 solution, Ho scale",O6,Uncertain,T58a,,,"Methyl 4,4,6,6-tetranitrohexanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3780,,A -3781,CNc1nc(=O)n(C)cc1C,pK1,4.57,20,,O5,Uncertain,K65,,,"pyrimidin-2(1H)-one, 1,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3781,,A -3782,CN(C)c1ccn(C)c(=O)n1,pK1,4.2,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-dimethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3782,,A -3783,CC1CNc2[nH]c(N)nc(=O)c2N1,pK1,5.4,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-5,6,7,8-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3783,,A -3783,CC1CNc2[nH]c(N)nc(=O)c2N1,pK2,10.5,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-5,6,7,8-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3783,,A -3784,COC(=O)C(N)Cc1c[nH]cn1,pK1,5.34,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,Methyl 2-amino-3-(4-imidazolyl)propanoate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3784,,A -3784,COC(=O)C(N)Cc1c[nH]cn1,pK2,7.35,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,Methyl 2-amino-3-(4-imidazolyl)propanoate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3784,,A -3784,COC(=O)C(N)Cc1c[nH]cn1,pK1,5.22,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,Methyl 2-amino-3-(4-imidazolyl)propanoate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3784,,A -3784,COC(=O)C(N)Cc1c[nH]cn1,pK2,7.14,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,Methyl 2-amino-3-(4-imidazolyl)propanoate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3784,,A -3784,COC(=O)C(N)Cc1c[nH]cn1,pK1,5.12,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,Methyl 2-amino-3-(4-imidazolyl)propanoate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3784,,A -3784,COC(=O)C(N)Cc1c[nH]cn1,pK2,6.96,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,Methyl 2-amino-3-(4-imidazolyl)propanoate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3784,,A -3786,O=C(O)C1CCC(Cl)CC1,pK(trans),4.58,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3786,,A -3788,CONc1cc(=O)n(C)c(=O)n1C,pK1,10.58,20,C=0.001,E3bg,Approximate,P51,,,"pyrimidine-2,4(1H,3H)-dione, 6-methoxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3788,,A -3789,C=CCN(CC(=O)O)CC(=O)O,pK1,2.43,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-allyl",serjeant,serjeant3789,,A -3789,C=CCN(CC(=O)O)CC(=O)O,pK2,9.28,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-allyl",serjeant,serjeant3789,,A -3790,O=C(O)C1CCCC(C(=O)O)N1,pK1,2.87,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Piperidinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3790,,A -3790,O=C(O)C1CCCC(C(=O)O)N1,pK2,9.92,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Piperidinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3790,,A -3791,CC(=O)CN(CC(=O)O)CC(=O)O,pK1,2.62,25,I=0.1(KNO3),E3bg,Approximate,"A63, A64",,,"3-Azapentanedioic acid, 3-acetonyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-acetonyl",serjeant,serjeant3791,,A -3791,CC(=O)CN(CC(=O)O)CC(=O)O,pK2,7.71,25,I=0.1(KNO3),E3bg,Approximate,"A63, A64",,,"3-Azapentanedioic acid, 3-acetonyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-acetonyl",serjeant,serjeant3791,,A -3792,O=C(O)CCN(CC(=O)O)CC(=O)O,pK1,1.90,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,3-carboxymethyl-3-Azahexanedioic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-carboxyethyl)",serjeant,serjeant3792,,A -3792,O=C(O)CCN(CC(=O)O)CC(=O)O,pK2,3.71,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,3-carboxymethyl-3-Azahexanedioic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-carboxyethyl)",serjeant,serjeant3792,,A -3792,O=C(O)CCN(CC(=O)O)CC(=O)O,pK3,9.61,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,3-carboxymethyl-3-Azahexanedioic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-carboxyethyl)",serjeant,serjeant3792,,A -3794,O=C(O)CCC(CCC(=O)O)[N+](=O)[O-],pK1,4.00,21,"C=0.01, mixed constant",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3794,,A -3794,O=C(O)CCC(CCC(=O)O)[N+](=O)[O-],pK2,5.24,21,"C=0.01, mixed constant",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3794,,A -3795,O=C(O)CN(CC(=O)O)C(CO)C(=O)O,pK1,2.2,20,,E,,E22,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"DL-Serine-N,N-diacetic acid",serjeant,serjeant3795,,A -3795,O=C(O)CN(CC(=O)O)C(CO)C(=O)O,pK2,2.62,20,,E,,E22,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"DL-Serine-N,N-diacetic acid",serjeant,serjeant3795,,A -3795,O=C(O)CN(CC(=O)O)C(CO)C(=O)O,pK3,9.2,20,,E,,E22,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"DL-Serine-N,N-diacetic acid",serjeant,serjeant3795,,A -3796,S=C(S)OC1CCCCC1,pK1,2.05,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, cyclohexyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, cyclohexyl",serjeant,serjeant3796,,A -3798,CC1(CCCCC(=O)O)N=N1,pK1,4.7,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 5-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Heptanoic acid,6,6-(N,N')azo",serjeant,serjeant3798,,A -3800,CC(SC(C)(C)C(=O)O)C(=O)O,pK1,3.60,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3800,,A -3800,CC(SC(C)(C)C(=O)O)C(=O)O,pK2,4.31,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3800,,A -3801,CCOC(=O)CSC(C)C(=O)O,pK1,3.71,25,,E3ag,Approximate,"S92,S93",,,"3-Thiapentanoic acid, 5-ethoxy-2-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3801,,A -3802,CCOC(=O)C(C)SCC(=O)O,pK1,3.77,25+0.5,C=0.00075,E3bg,Approximate,"S93,S92",,,"3-Thiapentanoic acid, 5-ethoxy-4-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3802,,A -3804,O=C(O)CSCCCSCC(=O)O,pK1,3.44,,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,7-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3804,,A -3804,O=C(O)CSCCCSCC(=O)O,pK2,4.25,,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,7-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3804,,A -3805,O=C(O)CCSCSCCC(=O)O,pK1,4.08,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3805,,A -3805,O=C(O)CCSCSCCC(=O)O,pK2,4.86,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3805,,A -3805,O=C(O)CCSCSCCC(=O)O,pK1,3.94,20 (assumed),I=0.3,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3805,,A -3805,O=C(O)CCSCSCCC(=O)O,pK1,3.97,20 (assumed),I=0.05,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3805,,A -3805,O=C(O)CCSCSCCC(=O)O,pK2,4.75,20 (assumed),I=0.05,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3805,,A -3805,O=C(O)CCSCSCCC(=O)O,pK2,4.69,20 (assumed),I=0.1,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3805,,A -3806,O=C(NO)C1CCCCC1,pK1,9.75,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,Cyclohexanecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3806,,A -3807,CC1CCNC(C(=O)O)C1,pK1(cis),2.27,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3807,,A -3807,CC1CCNC(C(=O)O)C1,pK2(cis),10.74,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3807,,A -3807,CC1CCNC(C(=O)O)C1,pK1(trans),2.28,20 (assumed),C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3807,,A -3807,CC1CCNC(C(=O)O)C1,pK2(trans),10.74,20 (assumed),C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3807,,A -3808,CC1CC(=O)N(O)C1(C)C,pK1,8.85,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrrolidinone, 1-hydroxy-4,5,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3808,,A -3809,NCCCCC1NC(=O)NC1=O,pK1,8.9,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3809,,A -3809,NCCCCC1NC(=O)NC1=O,pK2,10.6,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3809,,A -3810,O=C1NC(=O)C(CCCCNO)N1,pK1,5.7,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-hydroxyaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3810,,A -3810,O=C1NC(=O)C(CCCCNO)N1,pK2,9.1,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-hydroxyaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3810,,A -3811,CCCN(CC(=O)O)CC(=O)O,pK1,2.44,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Iminodiacetic acid N-propyl,serjeant,serjeant3811,,A -3811,CCCN(CC(=O)O)CC(=O)O,pK2,10.09,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Iminodiacetic acid N-propyl,serjeant,serjeant3811,,A -3812,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,pK1,3.36,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazanonanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,L-Alanylglycylglycine,serjeant,serjeant3812,,A -3812,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,pK2,8.05,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazanonanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,L-Alanylglycylglycine,serjeant,serjeant3812,,A -3813,C[C@H](NC(=O)CNC(=O)CN)C(=O)O,pK1,3.30,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-2-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycyl-L-alanine,serjeant,serjeant3813,,A -3813,C[C@H](NC(=O)CNC(=O)CN)C(=O)O,pK2,8.02,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-2-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycylglycyl-L-alanine,serjeant,serjeant3813,,A -3814,C[C@H](NC(=O)CN)C(=O)NCC(=O)O,pK1,3.46,25,I=0.16 (KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-5-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Glycyl-L-alanylglycine,serjeant,serjeant3814,,A -3814,C[C@H](NC(=O)CN)C(=O)NCC(=O)O,pK2,8.08,25,I=0.16 (KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-5-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Glycyl-L-alanylglycine,serjeant,serjeant3814,,A -3815,O=C(O)CN(CCCO)CC(=O)O,pK1,1.96,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,C25,,,"3-Azapentanedioic acid, 3-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(3-hydroxypropyl)",serjeant,serjeant3815,,A -3815,O=C(O)CN(CCCO)CC(=O)O,pK2,8.78,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,C25,,,"3-Azapentanedioic acid, 3-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(3-hydroxypropyl)",serjeant,serjeant3815,,A -3816,COCCN(CC(=O)O)CC(=O)O,pK1,2.2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-(2-methoxyethyl)-","['chemaxon_name1', 'chemaxon_nickname1']",2.0,"Iminodiacetic acid, N-(2-methoxyethyl)",serjeant,serjeant3816,,A -3816,COCCN(CC(=O)O)CC(=O)O,pK2,8.96,,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-(2-methoxyethyl)-","['chemaxon_name1', 'chemaxon_nickname1']",2.0,"Iminodiacetic acid, N-(2-methoxyethyl)",serjeant,serjeant3816,,A -3817,O=C(O)CN(CC(=O)O)CC(O)CO,pK1,3.12,20,,E,,E22,,,"3-Azapentanedioic acid, 3-(2,3-dihydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2,3-dihydroxypropyl)",serjeant,serjeant3817,,A -3817,O=C(O)CN(CC(=O)O)CC(O)CO,pK2,8.97,20,,E,,E22,,,"3-Azapentanedioic acid, 3-(2,3-dihydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2,3-dihydroxypropyl)",serjeant,serjeant3817,,A -3818,S=C(S)NC1CCCCC1,pK1,2.68,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-cyclohexyl",serjeant,serjeant3818,,A -3818,S=C(S)NC1CCCCC1,pK1,2.54,21 (assumed),(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-cyclohexyl",serjeant,serjeant3818,,A -3819,CCCCCCOC(=S)S,pK1,3.59,,,,,H27,,,"methanedithioic acid, hexyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, hexyl",serjeant,serjeant3819,,A -3821,CC(C)[C@H](NC(=O)CN)C(=O)O,pK1,3.26,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-isopropyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycyl-L-valine,serjeant,serjeant3821,,A -3821,CC(C)[C@H](NC(=O)CN)C(=O)O,pK2,8.20,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-isopropyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Glycyl-L-valine,serjeant,serjeant3821,,A -3822,CCCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.5,,Conditions not stated,E3bg,Uncertain,N36,,,"heptane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3822,,A -3823,CC1CCN(O)C1(C)C,pK1,5.9,,Conditions not stated,E3bg,Uncertain,B101,,,"1-Pyrrolidinol, 2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3823,,A -3824,NCCCCCCC(=O)O,pK1,4.502,25,,E3bg,Approximate,C50,,,"heptanoic acid, 7-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3824,,A -3825,NCC1(S)CCCCC1,pK1,8.21,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3825,,A -3825,NCC1(S)CCCCC1,pK2,11.06,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3825,,A -3826,CC(C)N(C(=S)S)C(C)C,pK1,5.62,,C=0.1,E,,T65,,,"methanedithioic acid, di-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N,N-di-isopropyl",serjeant,serjeant3826,,A -3827,CCCN(CCC)C(=S)S,pK1,3.72,25,,KIN,Uncertain,M79,,,"methanedithioic acid, dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N,N-dipropyl",serjeant,serjeant3827,,A -3828,CCCCCCNC(=S)S,pK1,3.34,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,"T65, T66",,,"methanedithioic acid, hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N-hexyl,serjeant,serjeant3828,,A -3828,CCCCCCNC(=S)S,pK1,3.58,21 (assumed),(Compound unstable in acid solution),E,Uncertain,"T65, T66",,,"methanedithioic acid, hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N-hexyl,serjeant,serjeant3828,,A -3829,CCNC(C)(C)C(C)=NO,pK1,9.24,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-ethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3829,,A -3831,O=C(O)c1c(F)c(F)c(Cl)c(F)c1F,pK1,1.69,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 4-chloro-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3831,,A -3832,O=C(O)c1c(F)c(F)c(Br)c(F)c1F,pK1,1.66,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 4-bromo-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3832,,A -3833,O=C(O)c1c(F)c(F)c(S)c(F)c1F,pK1,1.67,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3833,,A -3833,O=C(O)c1c(F)c(F)c(S)c(F)c1F,pK2,3.36,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3833,,A -3834,O=[N+]([O-])c1c(Br)cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1Br,pK1,-0.86,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3,5-dibromo-2,4-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3834,,A -3835,N#Cc1cc(Cl)c(O)c(Cl)c1,pK1,4.38,25,C=0.0024,E3bg,Approximate,F17,,,"benzenecarbonitrile, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Phenol, 2,6-dichloro-4-cyano",serjeant,serjeant3835,,A -3835,N#Cc1cc(Cl)c(O)c(Cl)c1,pK1,4.23,,Conditions not stated,O5,Uncertain,P9,,,"benzenecarbonitrile, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Phenol, 2,6-dichloro-4-cyano",serjeant,serjeant3835,,A -3836,N#Cc1cc(Br)c(O)c(Br)c1,pK1,4.05,,Conditions not stated,O5,Uncertain,P9,,,"benzenecarbonitrile, 3,5-dibromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Phenol, 2,6-dibromo-4-cyano",serjeant,serjeant3836,,A -3837,N#Cc1cc(I)c(O)c(I)c1,pK1,4.15,,Conditions not stated,O5,Uncertain,P9,,,"benzenecarbonitrile, 4-hydroxy-3,5-diiodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Phenol, 4-cyano-2,6-diiodo",serjeant,serjeant3837,,A -3838,O=[N+]([O-])c1cc(Cl)c(Cl)cc1C([N+](=O)[O-])[N+](=O)[O-],pK1,0.36,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3,4-dichloro-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3838,,A -3839,O=[N+]([O-])c1cc(Cl)c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,pK1,-2.32,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-chloro-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3839,,A -3840,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1C([N+](=O)[O-])[N+](=O)[O-],pK1,-2.82,20,"C=0.0001 -(Ho in HClO4 solutions)",O6,Uncertain,T58,,,"methane, (4-chloro-2,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3840,,A -3841,O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])cc1Br,pK1,-0.39,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3-bromo-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3841,,A -3842,O=[N+]([O-])c1cc(F)c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,pK1,-1.42,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-fluoro-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3842,,A -3843,N#Cc1c(O)cccc1Cl,pK1,6.1,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3843,,A -3844,N#Cc1cc(Cl)ccc1O,pK1,6.4,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 3-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3844,,A -3845,O=Cc1cc(Cl)cc([N+](=O)[O-])c1O,pK1,4.51,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"benzaldehyde, 3-chloro-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3845,,A -3846,O=C(O)c1ccc([N+](=O)[O-])cc1Cl,pK1,2.14,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3846,,A -3847,O=Cc1cc([N+](=O)[O-])cc(Br)c1O,pK1,3.48,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"benzaldehyde, 3-bromo-2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3847,,A -3848,O=Cc1cc(Br)cc([N+](=O)[O-])c1O,pK1,4.46,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"benzaldehyde, 3-bromo-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3848,,A -3849,O=[N+]([O-])c1ccc(C([N+](=O)[O-])[N+](=O)[O-])c(Cl)c1,pK1,0.69,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-chloro-4-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3849,,A -3850,O=[N+]([O-])c1ccc(Cl)c(C([N+](=O)[O-])[N+](=O)[O-])c1,pK1,0.78,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-chloro-5-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3850,,A -3851,O=[N+]([O-])c1ccc(Cl)cc1C([N+](=O)[O-])[N+](=O)[O-],pK1,0.55,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3-chloro-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3851,,A -3852,O=[N+]([O-])c1cc(Cl)ccc1C([N+](=O)[O-])[N+](=O)[O-],pK1,0.62,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (4-chloro-2-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3852,,A -3853,O=[N+]([O-])c1ccc(Br)cc1C([N+](=O)[O-])[N+](=O)[O-],pK1,0.51,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3-bromo-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3853,,A -3854,S=c1[nH]c2ccccc2o1,pK1,6.33,25,,,,F2,,,Benzoxazol-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3854,,A -3854,S=c1[nH]c2ccccc2o1,pK1,6.18,35,,,,F2,,,Benzoxazol-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3854,,A -3854,S=c1[nH]c2ccccc2o1,pK1,6.08,45,,,,F2,,,Benzoxazol-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3854,,A -3855,N#CSc1ccc(O)cc1,pK1,8.57,25,,E3ag,Approximate,B104,,,"phenyl thiocyanate, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3855,,A -3856,Cn1c(=O)cnc2c(Cl)ncnc21,pK1,12,20,C=0.00004 in 0.01M buffer,O5,Uncertain,J4,,,"pteridin-7(8H)-one, 4-chloro-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3856,,A -3857,O=C1CNc2nc(Cl)nc(C(=O)O)c2N1,pK1,-0.19,20,"C=0.005, mixed constants;",O6,Uncertain,C59,pK assignment discussed,,"4-Pteridinecarboxylic acid, 2-chloro-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3857,,A -3857,O=C1CNc2nc(Cl)nc(C(=O)O)c2N1,pK1,2.94,20 (assumed),"C=0.005, mixed constants;",E3bg,Approximate,C59,pK assignment discussed,,"4-Pteridinecarboxylic acid, 2-chloro-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3857,,A -3857,O=C1CNc2nc(Cl)nc(C(=O)O)c2N1,pK1,12.31,20 (assumed),"C=0.005, mixed constants;",O7,Uncertain,C59,pK assignment discussed,,"4-Pteridinecarboxylic acid, 2-chloro-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3857,,A -3858,O=C1NS(=O)(=O)c2ccccc21,pK1,1.31,25,I=0.2(KCl-HCl),O5,Approximate,D21,,,"1,2-Benzisothiazol-3(2H) one 1,1-dioxide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Saccharin,serjeant,serjeant3858,,A -3859,O=[N+]([O-])C(c1ccccc1Br)[N+](=O)[O-],pK1,1.45,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-bromophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3859,,A -3860,Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,3.24,25,C=0.00003,O5a,Approximate,R30,,,"phenol, 4-chloro-3-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3860,,A -3861,O=Nc1c(O)cc(S(=O)(=O)O)c2cn[nH]c12,pK1,5.85,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 6-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3861,,A -3862,O=Nc1cc(S(=O)(=O)O)c2cn[nH]c2c1O,pK1,6.35,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 7-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3862,,A -3863,O=Nc1c(S(=O)(=O)O)cc(O)c2[nH]ncc12,pK1,8.6,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-5-sulfonic acid, 7-hydroxy-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3863,,A -3864,O=Nc1c(S(=O)(=O)O)cc(O)c2cn[nH]c12,pK1,7.15,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-6-sulfonic acid, 4-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3864,,A -3865,O=Nc1c(O)cc(S(=O)(=O)O)c2[nH]ncc12,pK1,7.75,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 5-hydroxy-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3865,,A -3866,O=C(NO)c1ccccc1Cl,pK1,1.55,20+1,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3866,,A -3866,O=C(NO)c1ccccc1Cl,pK2,7.85,20+1,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3866,,A -3867,O=C(NO)c1ccc(Cl)cc1,pK1,1.90,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D65,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3867,,A -3867,O=C(NO)c1ccc(Cl)cc1,pK2,8.62,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D65,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3867,,A -3867,O=C(NO)c1ccc(Cl)cc1,pK2,8.7,25,(Possible error in detail given) C=0.01(?),E3bg,Uncertain,A10,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3867,,A -3867,O=C(NO)c1ccc(Cl)cc1,pK2,8.6,20,C=0.005,E3d,Uncertain,W39,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3867,,A -3868,Nc1cc(Cl)ccc1C(=O)O,pK1,1.21,25,"C=0.00029, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3868,,A -3868,Nc1cc(Cl)ccc1C(=O)O,pK2,4.44,25 (assumed),"C=0.00029, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3868,,A -3869,Nc1ccc(Cl)cc1C(=O)O,pK1,1.69,25,"C=0.00038, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3869,,A -3869,Nc1ccc(Cl)cc1C(=O)O,pK2,4.35,25 (assumed),"C=0.00038, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3869,,A -3870,O=C(NO)c1ccc(Br)cc1,pK1,8.68,25,By interpolation using Hammett equation,,Uncertain,A10,,,"benzohydroxamic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3870,,A -3871,Nc1cc(Br)ccc1C(=O)O,pK1,1.24,25,"C=0.00026, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3871,,A -3871,Nc1cc(Br)ccc1C(=O)O,pK2,4.37,25,"C=0.00026, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3871,,A -3872,Nc1ccc(Br)cc1C(=O)O,pK1,1.60,25,"C=0.00061, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3872,,A -3872,Nc1ccc(Br)cc1C(=O)O,pK2,4.41,25,"C=0.00061, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3872,,A -3873,O=C(NO)c1ccc(I)cc1,pK1,8.63,25,By interpolation using Hammett equation,,Uncertain,A10,,,"benzohydroxamic acid, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3873,,A -3874,O=C(NO)c1ccccc1F,pK1,1.75,20+1,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3874,,A -3874,O=C(NO)c1ccccc1F,pK2,8.00,20+1,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3874,,A -3875,O=C(NO)c1ccc(F)cc1,pK1,8.81,25,C=0.01 (?) (Possible error in detail given),E3bg,Uncertain,A10,,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3875,,A -3875,O=C(NO)c1ccc(F)cc1,pK1,8.7,30.5,"C=0.00006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3875,,A -3875,O=C(NO)c1ccc(F)cc1,pK1,8.7,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3875,,A -3876,Nc1cc(F)ccc1C(=O)O,pK1,1.42,25,"C=0.00054, I=0.1(KCl), mixed",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3876,,A -3876,Nc1cc(F)ccc1C(=O)O,pK2,4.6,25 (assumed),constants,O5,Approximate,L15,,,"benzoic acid, 2-amino-4-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3876,,A -3877,Nc1ccc(F)cc1C(=O)O,pK1,2.03,25,"C=0.0009, I=0.1 (KCl), mixed -constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3877,,A -3877,Nc1ccc(F)cc1C(=O)O,pK2,4.82,25,"C=0.0009, I=0.1 (KCl), mixed -constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3877,,A -3879,O=[PH](O)COc1cc(Cl)c(Cl)cc1Cl,pK1,0.94,20,,O5,Approximate,P60,,,"phenoxymethylphosphinic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3879,,A -3880,O=S(=O)(O)c1c(O)ccc2[nH]ncc12,pK1,10.55,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 5-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3880,,A -3881,O=S(=O)(O)c1cc(O)cc2[nH]ncc12,pK1,8.85,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3881,,A -3882,O=S(=O)(O)c1ccc(O)c2[nH]ncc12,pK1,7.6,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 7-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3882,,A -3883,O=S(=O)(O)c1cc(O)c2[nH]ncc2c1,pK1,8,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-5-sulfonic acid, 7-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3883,,A -3884,O=S(=O)(O)c1cc(O)c2cn[nH]c2c1,pK1,8.1,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-6-sulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3884,,A -3885,O=S(=O)(O)c1ccc(O)c2cn[nH]c12,pK1,7.6,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3885,,A -3886,O=S(=O)(O)c1cc(O)cc2cn[nH]c12,pK1,9.65,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 5-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3886,,A -3887,O=S(=O)(O)c1c(O)ccc2cn[nH]c12,pK1,9.45,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3887,,A -3888,O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl,pK1,1.26,20,I=0.1-0.2,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3888,,A -3888,O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl,pK2,6.59,20 (assumed),I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3888,,A -3888,O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl,pK2,6.56,20 (assumed),I=0.1-0.2,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3888,,A -3889,O=P(O)(O)COc1c(Cl)cc(Cl)cc1Cl,pK2,7.07,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,6-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3889,,A -3890,O=S(=O)(O)c1cc2cn[nH]c2c(S(=O)(=O)O)c1O,pK1,9.4,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-5,7-disulfonic acid, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3890,,A -3891,[Cl-].c1cc2ccsc2c[nH+]1,pK1,5.25,20,,E3bg,Uncertain,D51,,,"Thieno[2,3-c]pyridinium chloride","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3891,,A -3892,NNC(=O)c1cccc(Cl)c1,pK1,2.89,25,Mixed constants,E3bg,Uncertain,"T43, T44",,,"benzohydrazide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3892,,A -3892,NNC(=O)c1cccc(Cl)c1,pK(NH),11.95,25,Mixed constants,O5,Uncertain,"T43, T44",,,"benzohydrazide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3892,,A -3893,NNC(=O)c1ccc(Cl)cc1,pK1,3.02,25,Mixed constants(?),E3bg,Uncertain,"T43, T44",,,"benzohydrazide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3893,,A -3893,NNC(=O)c1ccc(Cl)cc1,pK(NH),12.09,25,Mixed constants(?),O5,Uncertain,"T43, T44",,,"benzohydrazide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3893,,A -3898,O=[PH](O)COc1ccc(Cl)cc1Cl,pK1,0.98,20,,O5,Approximate,P60,,,"2,4-dichloro- Phenoxymethylphosphinic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3898,,A -3899,NS(=O)(=O)c1cccc(C(=O)O)c1,pK1,3.54,25,"C=0.004, I=0.1(KCl), mixed constant",E3bg,Approximate,Z11,,,"benzoic acid, 3-sulfamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3899,,A -3900,NS(=O)(=O)c1ccc(C(=O)O)cc1,pK1,3.47,25,"C=0.04, I=0.1(KCl), mixed constant",E3bg,Approximate,Z11,,,"benzoic acid, 4-sulfamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3900,,A -3901,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,pK1,3.32,20,"C=0.0005, mixed constants","E3bg, R3d",Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-6-carboxy-2-chloro-4-pyrimidinyl)amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Pyrimidine, 5-amino-6-carboxy-4-carboxymethylamino- 2-chloro",serjeant,serjeant3901,,A -3901,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,pK1,4.44,20 (assumed),"C=0.0005, mixed constants","E3bg, R3d",Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-6-carboxy-2-chloro-4-pyrimidinyl)amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Pyrimidine, 5-amino-6-carboxy-4-carboxymethylamino- 2-chloro",serjeant,serjeant3901,,A -3902,O=P(O)(O)COc1ccc(Cl)cc1Cl,pK1,1.3,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3902,,A -3902,O=P(O)(O)COc1ccc(Cl)cc1Cl,pK2,6.72,20 (assumed),I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3902,,A -3902,O=P(O)(O)COc1ccc(Cl)cc1Cl,pK2,6.75,20 (assumed),I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3902,,A -3903,O=P(O)(O)COc1c(Cl)cccc1Cl,pK1,7.11,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3903,,A -3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,pK2,1.67,25,,E3d,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3904,,A -3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,pK3,4.61,25,,E3d,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3904,,A -3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,pK3,4.7,33,,E3d,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3904,,A -3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,pK3,4.69,20,,O5,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3904,,A -3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,pK3,4.65,30,,O5,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3904,,A -3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,pK3,4.61,40,,O5,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3904,,A -3906,O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1,pK1,1.97,30,"I=0.1 (KCl), mixed constant, Solution of monocyclohexylammoniun salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-(4-nitrobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3906,,A -3906,O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1,pK2,6.24,30,"I=0.1 (KCl), mixed constant, Solution of monocyclohexylammoniun salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-(4-nitrobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3906,,A -3907,C[n+]1ccccc1C=O.[I-],pK1,9.94,30,"C=0.01, I=0.1(KCl), mixed constant (hydrated species)",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3907,,A -3908,C[n+]1ccc(C=O)cc1.[I-],pK1,10.72,30,"C=0.01, I=0.1(KCl), mixed constant (hydrated species)",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3908,,A -3909,CN(O)N=Nc1ccccc1Cl,pK1,11.31,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(2-chlorophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3909,,A -3910,CN(O)N=Nc1ccc(Cl)cc1,pK1,11.52,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-chlorophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3910,,A -3911,Cn1c(=S)c2[nH]cnc2n(C)c1=O,pK1,8.2,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1,3-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3911,,A -3912,Cn1c(=O)[nH]c2ncn(C)c2c1=S,pK1,7.5,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1,7-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3912,,A -3913,Cn1c(=O)[nH]c2c(ncn2C)c1=S,pK1,5.3,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1,9-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3913,,A -3914,Cn1cnc2c1c(=S)[nH]c(=O)n2C,pK1,8.8,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3,7-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3914,,A -3915,Cn1cnc2c(=S)[nH]c(=O)n(C)c21,pK1,8.8,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3,9-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3915,,A -3917,CSc1[nH]c(=O)nc2ncn(C)c12,pK1,1.3,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 7-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3917,,A -3917,CSc1[nH]c(=O)nc2ncn(C)c12,pK2,8.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 7-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3917,,A -3918,CSc1[nH]c(=O)nc2c1ncn2C,pK1,1.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 9-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3918,,A -3918,CSc1[nH]c(=O)nc2c1ncn2C,pK2,6.3,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 9-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3918,,A -3919,CSc1nc(=O)n(C)c2nc[nH]c12,pK1,1.4,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(3H)-one, 3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3919,,A -3919,CSc1nc(=O)n(C)c2nc[nH]c12,pK2,7.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(3H)-one, 3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3919,,A -3920,CSc1nc2nc[nH]c2c(=O)n1C,pK1,9.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3920,,A -3921,CSc1nc2ncn(C)c2c(=O)[nH]1,pK1,8.0,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 7-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3921,,A -3922,CSc1nc2c(ncn2C)c(=O)[nH]1,pK1,9.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 9-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3922,,A -3923,CSc1nc(=O)c2[nH]cnc2n1C,pK1,0.0,,Conditions not stated,O,Uncertain,R18,,,"purin-6(3H)-one, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3923,,A -3923,CSc1nc(=O)c2[nH]cnc2n1C,pK2,8.7,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(3H)-one, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3923,,A -3924,CSc1nc2nc(SC)[nH]c2c(=O)[nH]1,pK1,1.4,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3924,,A -3924,CSc1nc2nc(SC)[nH]c2c(=O)[nH]1,pK2,7.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3924,,A -3924,CSc1nc2nc(SC)[nH]c2c(=O)[nH]1,pK3,10.75,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3924,,A -3925,O=[PH](O)Cc1ccc(Cl)cc1,pK1,2.39,20,C=0.005,E3bg,Uncertain,N28,,,4-Chlorophenylmethylphosphinic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3925,,A -3926,CCOC(=O)c1c[nH]c(=S)[nH]c1=O,pK1,6.43,25,Mixed constant,E3d,Uncertain,G2,,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo",serjeant,serjeant3926,,A -3926,CCOC(=O)c1c[nH]c(=S)[nH]c1=O,pK1,6.40,35,Mixed constant,E3d,Very uncertain,G2,,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo",serjeant,serjeant3926,,A -3926,CCOC(=O)c1c[nH]c(=S)[nH]c1=O,pK1,6.27,45,Mixed constant,E3d,Very uncertain,G2,,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo",serjeant,serjeant3926,,A -3927,CCSc1nc(=O)c(C(=O)O)c[nH]1,pK1,6.01,25,"C=0.002, I=0.1((CH3)4 NBr)",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 2-ethylthio-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3927,,A -3927,CCSc1nc(=O)c(C(=O)O)c[nH]1,pK2,10.52,25,"C=0.002, I=0.1((CH3)4 NBr)",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 2-ethylthio-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3927,,A -3928,O=[PH](O)COc1ccc(Cl)cc1,pK1,1.00,20,,O5,Approximate,P60,,,"phenoxymethylphosphinic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3928,,A -3929,O=C(NP(=O)(O)O)c1ccccc1,pK1,1.99,30,"I=0.1 (KCl), mixed constants -Solutions of monocyclohexyl ammonium salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3929,,A -3929,O=C(NP(=O)(O)O)c1ccccc1,pK2,6.42,30,"I=0.1 (KCl), mixed constants -Solutions of monocyclohexyl ammonium salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3929,,A -3929,O=C(NP(=O)(O)O)c1ccccc1,pK3,14,30 (assumed),"I=0.1 (KCl), mixed constants -Solutions of monocyclohexyl ammonium salt used",E3bg,Very uncertain,Z9,,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3929,,A -3930,O=C(O)CN(CC(=O)O)c1nccs1,pK3,9.28,,,E,,D66,,,"3-Azapentanedioic acid, 3-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-thiazolyl)",serjeant,serjeant3930,,A -3930,O=C(O)CN(CC(=O)O)c1nccs1,pK4,9.81,,,E,,D66,,,"3-Azapentanedioic acid, 3-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-thiazolyl)",serjeant,serjeant3930,,A -3931,O=P(O)(O)COc1ccccc1Cl,pK1,1.43,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3931,,A -3931,O=P(O)(O)COc1ccccc1Cl,pK2,6.83,20 (assumed),I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3931,,A -3931,O=P(O)(O)COc1ccccc1Cl,pK2,6.8,20 (assumed),I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3931,,A -3932,O=P(O)(O)COc1ccc(Cl)cc1,pK2,6.82,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3932,,A -3933,C[n+]1ccccc1C=NO.[I-],pK1(anti),8.0,,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-2,serjeant,serjeant3933,,A -3933,C[n+]1ccccc1C=NO.[I-],pK1(syn),9.9,,C=0.04,E3bg,Very uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-2,serjeant,serjeant3933,,A -3933,C[n+]1ccccc1C=NO.[I-],pK1,8.0,25,"C=0.005-0.01, mixed constant",E3bg,Uncertain,L65,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-2,serjeant,serjeant3933,,A -3933,C[n+]1ccccc1C=NO.[I-],pK1,7.82,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-2,serjeant,serjeant3933,,A -3934,C[n+]1cccc(C=NO)c1.[I-],pK1,9.2,,C=0.04,E3bg,Uncertain,W36,,,3-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-3,serjeant,serjeant3934,,A -3934,C[n+]1cccc(C=NO)c1.[I-],pK1,9.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constant",E3bg,Uncertain,L65,,,3-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-3,serjeant,serjeant3934,,A -3934,C[n+]1cccc(C=NO)c1.[I-],pK1,9.1,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,3-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-3,serjeant,serjeant3934,,A -3935,C[n+]1ccc(C=NO)cc1.[I-],pK1,8.6,,C=0.04,E3bg,Uncertain,W36,,,4-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-4,serjeant,serjeant3935,,A -3935,C[n+]1ccc(C=NO)cc1.[I-],pK1,8.5,25,"C=0.005-0.01, I=0.5(KNO3), mixed constant",E3bg,Uncertain,L65,,,4-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-4,serjeant,serjeant3935,,A -3935,C[n+]1ccc(C=NO)cc1.[I-],pK1,8.23,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,4-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2.0,PAM-4,serjeant,serjeant3935,,A -3936,Cc1ccc(S(N)(=O)=O)cc1,pK1,10.17,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3936,,A -3937,C[n+]1cccc(O)c1C=NO.[I-],pK(OH),4.8,,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 3-hydroxy-2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3937,,A -3938,C[n+]1ccccc1C(=O)NO.[I-],pK1,5.25,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 2-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,2-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,serjeant3938,,A -3938,C[n+]1ccccc1C(=O)NO.[I-],pK1,5.5,not_stated,C=0.04,E3bg,Uncertain,H2,,,"1-Methylpyridinium iodide, 2-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,2-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,serjeant3938,,A -3939,C[n+]1cccc(C(=O)NO)c1.[I-],pK1,6.41,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 3-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,3-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,serjeant3939,,A -3939,C[n+]1cccc(C(=O)NO)c1.[I-],pK1,6.5,not_stated,C=0.04,E3bg,Uncertain,H2,,,"1-Methylpyridinium iodide, 3-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,3-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,serjeant3939,,A -3940,C[n+]1ccc(C(=O)NO)cc1.[I-],pK1,5.95,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 4-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,4-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,serjeant3940,,A -3940,C[n+]1ccc(C(=O)NO)cc1.[I-],pK1,6.3,,C=0.04,E3bg,Uncertain,H2,,,"1-Methylpyridinium iodide, 4-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,4-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,serjeant3940,,A -3941,COc1ccc(S(N)(=O)=O)cc1,pK1,10.22,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3941,,A -3942,O=S(=O)(O)CCc1ccccn1,pK1,5.14,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,B15,,,2-(2-pyridyl)- Ethanesulfonic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3942,,A -3943,CCOC(=O)/C=C1/NC(=O)CS1,pK1(trans),8.02,not_stated,I=0.01,O5,Uncertain,T14,,,Ethyl 2-(4-oxothiazolidin-2-ylidene)acetate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3943,,A -3945,CCCc1cc(=O)[nH]c(=S)[nH]1,pK1,7.76,25,Mixed constant,E3d,Uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3945,,A -3945,CCCc1cc(=O)[nH]c(=S)[nH]1,pK1,7.48,35,Mixed constant,E3d,Very uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3945,,A -3945,CCCc1cc(=O)[nH]c(=S)[nH]1,pK1,7.17,45,Mixed constant,E3d,Very uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3945,,A -3945,CCCc1cc(=O)[nH]c(=S)[nH]1,pK1,7.8,25,"C=0.0001, mixed constant",O5,Uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3945,,A -3946,COP(=O)(O)c1ccc(N)cc1,pK1,3.8,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Methyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3946,,A -3947,Cc1cccc(COP(=O)(O)O)n1,pK1,4.74,25,I=0.1(KNO3),E3bg,Approximate,M118,,,(6-Methylpyridin-2-yl)methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3947,,A -3947,Cc1cccc(COP(=O)(O)O)n1,pK2,6.64,25,I=0.1(KNO3),E3bg,Approximate,M118,,,(6-Methylpyridin-2-yl)methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3947,,A -3947,Cc1cccc(COP(=O)(O)O)n1,pK1,4.50,80,I=0.1(KNO3),,,M115,,,(6-Methylpyridin-2-yl)methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3947,,A -3947,Cc1cccc(COP(=O)(O)O)n1,pK2,6.36,80,I=0.1(KNO3),,,M115,,,(6-Methylpyridin-2-yl)methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3947,,A -3948,O=P(O)(O)OCCc1ccccn1,pK1,5.31,25,I=0.1(KNO3),E3bg,Approximate,M118,,,2-(2-Pyridinyl)ethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3948,,A -3948,O=P(O)(O)OCCc1ccccn1,pK2,6.83,25,I=0.1(KNO3),E3bg,Approximate,M118,,,2-(2-Pyridinyl)ethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3948,,A -3948,O=P(O)(O)OCCc1ccccn1,pK1,4.84,80,I=0.1(KNO3),,,M115,,,2-(2-Pyridinyl)ethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3948,,A -3948,O=P(O)(O)OCCc1ccccn1,pK2,6.79,80,I=0.1(KNO3),,,M115,,,2-(2-Pyridinyl)ethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3948,,A -3950,CSCCN(CC(=O)O)CC(=O)O,pK1,2.1,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-(2-methylthioethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-methylthioethyl)",serjeant,serjeant3950,,A -3950,CSCCN(CC(=O)O)CC(=O)O,pK2,8.91,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-methylthioethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-methylthioethyl)",serjeant,serjeant3950,,A -3951,CSCCC(NC(=O)CN)C(=O)O,pK1,3.16,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"5-Thiahexanoic acid, 2-(aminoacetylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",5.0,Glycyl-DL-methionine,serjeant,serjeant3951,,A -3951,CSCCC(NC(=O)CN)C(=O)O,pK2,8.51,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"5-Thiahexanoic acid, 2-(aminoacetylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",5.0,Glycyl-DL-methionine,serjeant,serjeant3951,,A -3952,NCC(=O)NC(COP(=O)(O)O)C(=O)NCC(=O)O,pK2,3.29,25,"I=0.15(KCl), concentration constants",E3bg,Approximate,O24,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-5-phosphonooxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Glycyl-O-phosphono-DL-serylglycine,serjeant,serjeant3952,,A -3952,NCC(=O)NC(COP(=O)(O)O)C(=O)NCC(=O)O,pK3,5.78,25,"I=0.15(KCl), concentration constants",E3bg,Approximate,O24,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-5-phosphonooxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Glycyl-O-phosphono-DL-serylglycine,serjeant,serjeant3952,,A -3952,NCC(=O)NC(COP(=O)(O)O)C(=O)NCC(=O)O,pK4,8.22,25,"I=0.15(KCl), concentration constants",E3bg,Approximate,O24,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-5-phosphonooxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Glycyl-O-phosphono-DL-serylglycine,serjeant,serjeant3952,,A -3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,pK1,1.37,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3959,,A -3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,pK2,2.1,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3959,,A -3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,pK3,3.73,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3959,,A -3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,pK4,7.7,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3959,,A -3960,O=Cc1ccccc1C=O,pK1,13,25,"C=0.0001, pK of hydrated species","O7, R4",Approximate,B111,,,"1,2-Benzenedicarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3960,,A -3961,Oc1cccc2occc12,pK1,9.06,20,2% ethanol,O5,Approximate,D32,,,Benzo[b]furan-4-ol,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3961,,A -3962,O=Cc1cccc(C(=O)O)c1,pK1,3.84,25,,E3bg,Approximate,H58,,,"benzoic acid, 3-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3962,,A -3963,O=Cc1ccc(C(=O)O)cc1,pK1,3.77,25,,E3bg,Approximate,H58,,,"benzoic acid, 4-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3963,,A -3963,O=Cc1ccc(C(=O)O)cc1,pK1,3.75,25,,C2,Approximate,H58,,,"benzoic acid, 4-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3963,,A -3964,O=C(O)c1cccccc1=O,pK1,3.73,25,C=0.001,E3bg,Approximate,T5,,,"cycloheptatriene-1-carboxylic acid, 7-oxo-1,3,5-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3964,,A -3965,O=C(O)c1ccccc1C(=O)O,pK1,2.97,35,I=0.03,"E3bg, R3d",Approximate,N7,,- Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phthalic acid,serjeant,serjeant3965,,A -3965,O=C(O)c1ccccc1C(=O)O,pK2,5.43,35,I=0.03,"E3bg, R3d",Approximate,N7,,- Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phthalic acid,serjeant,serjeant3965,,A -3965,O=C(O)c1ccccc1C(=O)O,pK1,2.76,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,- Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phthalic acid,serjeant,serjeant3965,,A -3965,O=C(O)c1ccccc1C(=O)O,pK2,4.92,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,- Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phthalic acid,serjeant,serjeant3965,,A -3965,O=C(O)c1ccccc1C(=O)O,pK1,2.63,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,,- Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phthalic acid,serjeant,serjeant3965,,A -3965,O=C(O)c1ccccc1C(=O)O,pK2,4.73,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,,- Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phthalic acid,serjeant,serjeant3965,,A -3965,O=C(O)c1ccccc1C(=O)O,pK1,3.05,25,I=3.0(NaClO4),E3bg,Uncertain,P5,,- Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phthalic acid,serjeant,serjeant3965,,A -3965,O=C(O)c1ccccc1C(=O)O,pK2,4.89,25,I=3.0(NaClO4),E3bg,Uncertain,P5,,- Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Phthalic acid,serjeant,serjeant3965,,A -3966,O=C(O)c1cccc(C(=O)O)c1,pK1,3.70,25,"C=0.00016, I=0.014",O5,Approximate,A66,,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3966,,A -3966,O=C(O)c1cccc(C(=O)O)c1,pK2,4.60,25,"C=0.00016, I=0.014",O5,Approximate,A66,,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3966,,A -3966,O=C(O)c1cccc(C(=O)O)c1,pK1,3,20,C=0.005,E3bg,Uncertain,D44,Values in mixed solvents are also given,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3966,,A -3967,O=C(O)c1ccc(C(=O)O)cc1,pK2,4.34,20,"I=0.1 (KCl), mixed constant",E3bg,Approximate,W32,,,"1,4-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3967,,A -3967,O=C(O)c1ccc(C(=O)O)cc1,pK1,3.5,20,C=0.005,E3bg,Uncertain,D44,,,"1,4-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3967,,A -3968,O=C(O)c1ccc2c(c1)OCO2,pK1,4.5,25,"C=0.003, 5%(v/v) ethanol",E3bg,Uncertain,B190,,,"benzoic acid, 3,4-methylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3968,,A -3969,O=C(O)c1ccccc(O)c1=O,pK1,3.20,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3969,,A -3969,O=C(O)c1ccccc(O)c1=O,pK2,7.98,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3969,,A -3970,O=C(O)c1ccc(O)c(=O)cc1,pK1,4.05,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-5-oxo-1,3,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3970,,A -3970,O=C(O)c1ccc(O)c(=O)cc1,pK2,6.41,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-5-oxo-1,3,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3970,,A -3971,O=C(O)c1cccc(O)c(=O)c1,pK1,3.42,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-3-oxo-1,4,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3971,,A -3971,O=C(O)c1cccc(O)c(=O)c1,pK2,7.03,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-3-oxo-1,4,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3971,,A -3972,c1ccc2[nH]ccc2c1,pK1(NH),16.97,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,Indole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3972,,A -3973,CC(=O)c1ccccc1,pK1,19.2,,,KIN,Uncertain,B47,,,Acetophenone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3973,,A -3974,Cc1cccc(C=O)c1,pK1,15,25,"C=0.0001, pK of hydrate","O7,R4",Uncertain,B111,,,"benzaldehyde, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3974,,A -3975,Cc1ccc(C=O)cc1,pK1,15.39,25,"C=0.0001, pK of hydrate","O7,R4",Uncertain,B111,,,"benzaldehyde, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3975,,A -3976,O=C(O)Cc1ccccc1,pK1,4.307,25,m=0.005-0.02,"E1cg, R4",Reliable,K30,,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.305,25,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.311,25,Equation given for variation of pK with temperature,"C2, R1a/b",Approximate,F18,,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.2,31,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,R11,,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.33,25,I<0.07,O3,Approximate,B51,,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1(D2O),4.79,25 (assumed),Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.287,15,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.329,35,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.374,50,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.407,60,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.462,75,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.529,90,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,,A -3976,O=C(O)Cc1ccccc1,pK1,4.095,25,"Equation given for variation of pK with temperature -P=1000 (bar)","C2, R1a/b",Approximate,F18,,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,1000 (bar),A -3976,O=C(O)Cc1ccccc1,pK1,3.917,25,"Equation given for variation of pK with temperature -P=2000 (bar)","C2, R1a/b",Approximate,F18,,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,2000 (bar),A -3976,O=C(O)Cc1ccccc1,pK1,3.762,25,"Equation given for variation of pK with temperature -P=3000 (bar)","C2, R1a/b",Approximate,F18,,- Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3976,3000 (bar),A -3977,O=C(CO)c1ccccc1,pK1,10.22,25,"I=0.1-0.15(NaClO4), mixed constant",E3bg,Approximate,F25,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3977,,A -3977,O=C(CO)c1ccccc1,pK1,10.26,25,C=0.0002,O5,Approximate,M19,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3977,,A -3977,O=C(CO)c1ccccc1,pK1,10.07,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3977,,A -3977,O=C(CO)c1ccccc1,pK1,10.06,20,"I=0.1-0.15(NaClO4), mixed constant",O5,Approximate,P30,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3977,,A -3980,COc1cccc(C=O)c1,pK1,14.61,25,"C=0.001, 1% ethanol, pK of hydrate","O7, R4",Uncertain,B111,,,"benzaldehyde, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3980,,A -3981,COc1ccc(C=O)cc1,pK1,15.96,25,"C=0.0001, 1% ethanol, pK of hydrate","O7, R4",Uncertain,B111,,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3981,,A -3982,Cc1ccccc1C(=O)O,pK1,3.98,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3982,,A -3982,Cc1ccccc1C(=O)O,pK1,3.93,25,I=0.008,E3bg,Approximate,L76,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3982,,A -3982,Cc1ccccc1C(=O)O,pK1,3.898,25,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3982,,A -3982,Cc1ccccc1C(=O)O,pK1,3.868,15,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3982,,A -3982,Cc1ccccc1C(=O)O,pK1,3.876,20,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3982,,A -3982,Cc1ccccc1C(=O)O,pK1,3.907,30,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3982,,A -3982,Cc1ccccc1C(=O)O,pK1,3.912,35,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3982,,A -3982,Cc1ccccc1C(=O)O,pK1,3.931,40,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3982,,A -3983,Cc1cccc(C(=O)O)c1,pK1,4.254,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,- Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3983,,A -3983,Cc1cccc(C(=O)O)c1,pK1,4.274,25,Thermodynamic values are derived from the results,O5,Approximate,W38,,- Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3983,,A -3983,Cc1cccc(C(=O)O)c1,pK1,4.29,25,I=0.008,E3bg,Approximate,L76,,- Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3983,,A -3983,Cc1cccc(C(=O)O)c1,pK1,4.29,20,C=0.001 in 1% ethanol,E3bg,Approximate,P26,,- Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3983,,A -3983,Cc1cccc(C(=O)O)c1,pK1,4.303,15,Thermodynamic values are derived from the results,O5,Approximate,W38,,- Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3983,,A -3983,Cc1cccc(C(=O)O)c1,pK1,4.286,20,Thermodynamic values are derived from the results,O5,Approximate,W38,,- Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3983,,A -3983,Cc1cccc(C(=O)O)c1,pK1,4.255,30,Thermodynamic values are derived from the results,O5,Approximate,W38,,- Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3983,,A -3983,Cc1cccc(C(=O)O)c1,pK1,4.240,35,Thermodynamic values are derived from the results,O5,Approximate,W38,,- Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3983,,A -3983,Cc1cccc(C(=O)O)c1,pK1,4.238,40,Thermodynamic values are derived from the results,O5,Approximate,W38,,- Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3983,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.373,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.367,25,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.41,25,I=0.01,E3bg,Approximate,L76,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.4,20,"C=0.001, 1% ethanol",E3bg,Approximate,P25,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.37,,Conditions not stated,O5,Uncertain,S62,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.389,15,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.377,20,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.347,30,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.333,35,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3984,Cc1ccc(C(=O)O)cc1,pK1,4.325,40,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3984,,A -3985,Cc1ccccc(=O)c1O,pK1,7.92,25,,E3bg,Uncertain,Y15,,,"cycloheptatrien-1-one, 2-hydroxy-3-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3985,,A -3986,Cc1cccc(=O)c(O)c1,pK1,7.26,25,,E3bg,Uncertain,Y15,,,"cycloheptatrien-1-one, 2-hydroxy-4-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3986,,A -3987,Cc1ccc(O)c(=O)cc1,pK1,7.32,25,,E3bg,Uncertain,Y15,,,"cycloheptatrien-1-one, 2-hydroxy-5-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3987,,A -3988,O=C(O)C(O)c1ccccc1,pK1,3.19,25,I=0.1(KNO3),E3bg,Approximate,P80,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3988,,A -3988,O=C(O)C(O)c1ccccc1,pK1,3.14,25 (assumed),"I=1.0(KNO3), concentration constant",E3bg,Approximate,P80,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3988,,A -3988,O=C(O)C(O)c1ccccc1,pK1,2.91,20,"I=1.0(KNO3), concentration constant",ROT,Uncertain,C84,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3988,,A -3988,O=C(O)C(O)c1ccccc1,pK2,16.39,20,"I=1.0(KNO3), concentration constant",ROT,Uncertain,C84,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3988,,A -3988,O=C(O)C(O)c1ccccc1,pK2,15.1,,Conditions not stated,O5,Uncertain,B43,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant3988,,A -3989,O=C(O)COc1ccccc1,pK1,3.11,20,I=0.005,E3bg,Approximate,P60,,"in H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3989,,A -3989,O=C(O)COc1ccccc1,pK1,3.12,20 (assumed),I=0.001,O5,Approximate,P60,,"in H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3989,,A -3989,O=C(O)COc1ccccc1,pK1,3.16,25,I=0.001,E3ag,Approximate,H48,,"in H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3989,,A -3989,O=C(O)COc1ccccc1,pK1,3.182,25,C=0.01,E3bg,Approximate,P12,,"in H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3989,,A -3989,O=C(O)COc1ccccc1,pK1,2.93,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,S133,,"in H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3989,,A -3989,O=C(O)COc1ccccc1,pK1,2.96,31,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,R11,Values in mixed solvents are also given,"in H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3989,,A -3994,COc1cc(C=O)ccc1O,pK1,7.54,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillin,serjeant,serjeant3994,,A -3994,COc1cc(C=O)ccc1O,pK1,7.4,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillin,serjeant,serjeant3994,,A -3994,COc1cc(C=O)ccc1O,pK1,7.27,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillin,serjeant,serjeant3994,,A -3994,COc1cc(C=O)ccc1O,pK1,7.18,55,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillin,serjeant,serjeant3994,,A -3995,Cc1cccc(C(=O)O)c1O,pK1,2.95,25,C=0.001,O5,Approximate,E25,,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK2,14.6,25 (assumed),C=0.001,O5,Uncertain,E25,,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK1,3.1,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK2,13.85,25 (assumed),"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK1,3.014,25,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK1,2.82,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK1,3.026,20,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK1,3.005,30,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK1,2.998,35,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK1,2.994,40,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3995,Cc1cccc(C(=O)O)c1O,pK1,2.993,50,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,"- Other values in D56, P24 and P27 - - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3995,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK1,3.4,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK2,13.45,25 (assumed),"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK1,3.172,25,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK1,3.29,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK1,3.11,25,"C=0.00018, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK1,2.97,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK1,3.161,30,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK1,3.153,35,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK1,3.147,40,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3996,Cc1ccc(C(=O)O)c(O)c1,pK1,3.144,45,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3996,,A -3997,Cc1ccc(O)c(C(=O)O)c1,pK1,3.15,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3997,,A -3997,Cc1ccc(O)c(C(=O)O)c1,pK2,13.35,25 (assumed),"I=0.1 (KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3997,,A -3997,Cc1ccc(O)c(C(=O)O)c1,pK1,3.03,25,"C=0.00025, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3997,,A -3997,Cc1ccc(O)c(C(=O)O)c1,pK1,2.9,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3997,,A -3997,Cc1ccc(O)c(C(=O)O)c1,pK1,3.14,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3997,,A -3998,Cc1cccc(O)c1C(=O)O,pK1,3.32,25,C=0.0001-0.001,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3998,,A -3998,Cc1cccc(O)c1C(=O)O,pK1,3.53,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3998,,A -3998,Cc1cccc(O)c1C(=O)O,pK1,3.16,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant3998,,A -3999,Cc1c(O)cccc1C(=O)O,pK1,3.83,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant3999,,A -4000,Cc1ccc(C(=O)O)cc1O,pK1,4.32,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4000,,A -4001,Cc1ccc(O)cc1C(=O)O,pK1,3.92,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4001,,A -4002,Cc1cc(O)ccc1C(=O)O,pK1,4.71,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4002,,A -4003,Cc1cc(C(=O)O)ccc1O,pK1,4.68,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-hydroxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4003,,A -4004,COc1ccccc1C(=O)O,pK1,3.9,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,Y12,,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4004,,A -4004,COc1ccccc1C(=O)O,pK1,4.13,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4004,,A -4005,COc1cccc(C(=O)O)c1,pK1,4.095,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4005,,A -4005,COc1cccc(C(=O)O)c1,pK1,4.086,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4005,,A -4005,COc1cccc(C(=O)O)c1,pK1,3.995,25,"Value calculated from thermodynamic data given in the reference -P=500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4005,500 (bar),A -4005,COc1cccc(C(=O)O)c1,pK1,3.911,25,"Value calculated from thermodynamic data given in the reference -P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4005,1000 (bar),A -4005,COc1cccc(C(=O)O)c1,pK1,3.834,25,"Value calculated from thermodynamic data given in the reference -P=1500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4005,1500 (bar),A -4005,COc1cccc(C(=O)O)c1,pK1,3.759,25,"Value calculated from thermodynamic data given in the reference -P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4005,2000 (bar),A -4005,COc1cccc(C(=O)O)c1,pK1,3.691,25,"Value calculated from thermodynamic data given in the reference -P=2500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4005,2500 (bar),A -4005,COc1cccc(C(=O)O)c1,pK1,3.625,25,"Value calculated from thermodynamic data given in the reference -P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4005,3000 (bar),A -4006,COc1ccc(C(=O)O)cc1,pK1,4.496,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4006,,A -4006,COc1ccc(C(=O)O)cc1,pK1,4.511,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4006,,A -4006,COc1ccc(C(=O)O)cc1,pK1,4.411,25,"Value calculated from thermodynamic data given in the reference -P=500 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4006,500 (bar),A -4006,COc1ccc(C(=O)O)cc1,pK1,4.320,25,"Value calculated from thermodynamic data given in the reference -P=1000 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4006,1000 (bar),A -4006,COc1ccc(C(=O)O)cc1,pK1,4.237,25,"Value calculated from thermodynamic data given in the reference -P=1500 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4006,1500 (bar),A -4006,COc1ccc(C(=O)O)cc1,pK1,4.156,25,"Value calculated from thermodynamic data given in the reference -P=2000 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4006,2000 (bar),A -4006,COc1ccc(C(=O)O)cc1,pK1,4.083,25,"Value calculated from thermodynamic data given in the reference -P=2500 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4006,2500 (bar),A -4006,COc1ccc(C(=O)O)cc1,pK1,4.013,25,"Value calculated from thermodynamic data given in the reference -P=3000 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4006,3000 (bar),A -4008,COc1cccc(=O)c(O)c1,pK1,7.24,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4008,,A -4009,COc1ccc(O)c(=O)cc1,pK1,7.75,25,,E3bg,Uncertain,Y16,,,"2-hydroxy-5-methoxy-2,4,6-Cycloheptatrien-1-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4009,,A -4010,COC(=O)c1ccccc1O,pK1,9.87,20,"I=0.1-0.15(NaClO4), mixed constant",O5,Approximate,P30,,,Methyl 2-hydroxybenzoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Methyl salicylate,serjeant,serjeant4010,,A -4010,COC(=O)c1ccccc1O,pK1,10.19,25,"I=1.0(NaClO4), mixed constant",O5,Uncertain,A11,,,Methyl 2-hydroxybenzoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Methyl salicylate,serjeant,serjeant4010,,A -4011,O=C(O)Cc1ccc(O)c(O)c1,pK1,4.25,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4011,,A -4011,O=C(O)Cc1ccc(O)c(O)c1,pK2,9.44,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4011,,A -4011,O=C(O)Cc1ccc(O)c(O)c1,pK3,12,30 (assumed),"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,A80,,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4011,,A -4012,O=C(O)COc1ccccc1O,pK1,3.02,25,C=0.01,E3bg,Approximate,B114,,,"acetic acid, 2-(2-hydroxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4012,,A -4013,COc1ccc(C(=O)O)c(O)c1,pK1,3.31,25,"C=0.00014, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4013,,A -4014,COc1ccc(O)c(C(=O)O)c1,pK1,2.94,25,"C=0.0002, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4014,,A -4015,COc1ccc(C(=O)O)cc1O,pK1,4.47,25,,O5,Approximate,N35,,,"benzoic acid, 3-hydroxy-4-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isovanillic acid,serjeant,serjeant4015,,A -4015,COc1ccc(C(=O)O)cc1O,pK2,10.10,25,,O5,Approximate,N35,,,"benzoic acid, 3-hydroxy-4-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isovanillic acid,serjeant,serjeant4015,,A -4016,COc1cc(C(=O)O)ccc1O,pK1,4.51,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillic acid,serjeant,serjeant4016,,A -4016,COc1cc(C(=O)O)ccc1O,pK2,9.39,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillic acid,serjeant,serjeant4016,,A -4016,COc1cc(C(=O)O)ccc1O,pK1,4.47,25,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillic acid,serjeant,serjeant4016,,A -4016,COc1cc(C(=O)O)ccc1O,pK1,4.43,30,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillic acid,serjeant,serjeant4016,,A -4016,COc1cc(C(=O)O)ccc1O,pK1,4.39,40,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillic acid,serjeant,serjeant4016,,A -4016,COc1cc(C(=O)O)ccc1O,pK1,4.44,50,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillic acid,serjeant,serjeant4016,,A -4016,COc1cc(C(=O)O)ccc1O,pK1,4.48,60,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Vanillic acid,serjeant,serjeant4016,,A -4017,O=C(O)C1=C(C(=O)O)CC=CC1,pK1,3.64,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4017,,A -4017,O=C(O)C1=C(C(=O)O)CC=CC1,pK2,4.90,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4017,,A -4018,O=C(O)C1=CC=CCC1C(=O)O,pK1,4.08,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"2,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4018,,A -4018,O=C(O)C1=CC=CCC1C(=O)O,pK2,5.02,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"2,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4018,,A -4020,COC(=O)c1cccc(O)c1O,pK1,9.10,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,3-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4020,,A -4020,COC(=O)c1cccc(O)c1O,pK2,12.94,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,3-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4020,,A -4021,COC(=O)c1ccc(O)cc1O,pK1,8.02,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4021,,A -4021,COC(=O)c1ccc(O)cc1O,pK2,11.73,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4021,,A -4021,COC(=O)c1ccc(O)cc1O,pK1,7.9,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4021,,A -4022,COC(=O)c1cc(O)ccc1O,pK1,9.63,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4022,,A -4022,COC(=O)c1cc(O)ccc1O,pK2,12.02,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4022,,A -4023,COC(=O)c1c(O)cccc1O,pK1,8.96,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4023,,A -4023,COC(=O)c1c(O)cccc1O,pK2,11.56,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4023,,A -4023,COC(=O)c1c(O)cccc1O,pK1,8.7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4023,,A -4024,COC(=O)c1ccc(O)c(O)c1,pK1,8.18,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4024,,A -4024,COC(=O)c1ccc(O)c(O)c1,pK2,13.04,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4024,,A -4025,COC(=O)c1cc(O)cc(O)c1,pK1,8.71,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 3,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4025,,A -4025,COC(=O)c1cc(O)cc(O)c1,pK2,10.66,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 3,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4025,,A -4026,Cc1cc(=O)c(C(=O)O)c(C)o1,pK1,3.36,25,,C1,Approximate,S10,,,"4H-Pyran-3-carboxylic acid, 2,6-dimethyl-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4026,,A -4028,CCOC(=O)c1cc(=O)c(O)co1,pK1,6.8,room temp,Mixed constant,E3bg,Uncertain,E9,,,Ethyl 5-hydroxy-4-oxo-4H-pyran-2-carboxylate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,4H-Pyran-2-carboxylic acid ethyl ester 5-hydroxy-4-oxo,serjeant,serjeant4028,,A -4029,COC(=O)c1cc(O)c(O)c(O)c1,pK1,7.88,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"Methyl 3,4,5-trihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4029,,A -4030,Cc1nc2ccccc2[nH]1,pK(NH),13.18,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4030,,A -4030,Cc1nc2ccccc2[nH]1,pK1,13.18,25,C=0.001,O7,Uncertain,T21,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4030,,A -4031,CCc1ccccc1O,pK1,10.2,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4031,,A -4031,CCc1ccccc1O,pK1,10.47,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4031,,A -4031,CCc1ccccc1O,pK1,10.27,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4031,,A -4031,CCc1ccccc1O,pK(excited),4.5,,"pK of electronically, excited singlet state calculated, assuming pK=9.9 in ground state",FLU/05,Very uncertain,B25,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4031,,A -4032,CCc1cccc(O)c1,pK1,10.069,25,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,10.17,20,2% ethanol,O5,Approximate,D29,,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,10.07,25,2% ethanol,O5,Approximate,W11,,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK(excited),4.5,,"pK of electronically, excited singlet state calculated, assuming pK=9.9 in ground state",FLU/05,Very uncertain,B25,,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,10.374,5,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,10.289,10,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,10.210,15,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,10.137,20,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,10.006,30,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,9.949,35,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,9.895,40,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,9.846,45,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4032,CCc1cccc(O)c1,pK1,9.802,50,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4032,,A -4033,CCc1ccc(O)cc1,pK1,10.21,25,"pK of electronically, excited singlet state calculated, assuming pK=10.0 in ground state",O5,Approximate,W11,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4033,,A -4033,CCc1ccc(O)cc1,pK1,10.38,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4033,,A -4033,CCc1ccc(O)cc1,pK1,10.18,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4033,,A -4033,CCc1ccc(O)cc1,pK(excited),4.3,,"pK of electronically, excited singlet state calculated, assuming pK=10.0 in ground state",FLU/05,Uncertain,B25,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4033,,A -4034,Cc1cccc(O)c1C,pK1,10.544,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4034,,A -4034,Cc1cccc(O)c1C,pK1,10.54,25,C=0.00017,O5,Approximate,H32,,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4034,,A -4034,Cc1cccc(O)c1C,pK1,10.57,20,C=0.00017,O5,,R22,,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4034,,A -4034,Cc1cccc(O)c1C,pK1,10.863,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4034,,A -4034,Cc1cccc(O)c1C,pK1,10.772,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4034,,A -4034,Cc1cccc(O)c1C,pK1,10.693,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4034,,A -4034,Cc1cccc(O)c1C,pK1,10.613,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4034,,A -4034,Cc1cccc(O)c1C,pK1,10.477,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4034,,A -4034,Cc1cccc(O)c1C,pK1,10.376,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4034,,A -4035,Cc1ccc(O)c(C)c1,pK1,10.595,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4035,,A -4035,Cc1ccc(O)c(C)c1,pK1,10.6,25,C=0.00018,O5,Approximate,H32,,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4035,,A -4035,Cc1ccc(O)c(C)c1,pK1,10.63,20,C=0.00018,O5,,R22,,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4035,,A -4035,Cc1ccc(O)c(C)c1,pK1,10.916,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4035,,A -4035,Cc1ccc(O)c(C)c1,pK1,10.824,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4035,,A -4035,Cc1ccc(O)c(C)c1,pK1,10.748,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4035,,A -4035,Cc1ccc(O)c(C)c1,pK1,10.668,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4035,,A -4035,Cc1ccc(O)c(C)c1,pK1,10.529,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4035,,A -4035,Cc1ccc(O)c(C)c1,pK1,10.424,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4035,,A -4036,Cc1ccc(C)c(O)c1,pK1,10.41,25,C=0.00016,O5,Approximate,H32,,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4036,,A -4036,Cc1ccc(C)c(O)c1,pK1,10.404,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4036,,A -4036,Cc1ccc(C)c(O)c1,pK1,10.46,20,C=0.00004,O5,,R22,,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4036,,A -4036,Cc1ccc(C)c(O)c1,pK1,10.712,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4036,,A -4036,Cc1ccc(C)c(O)c1,pK1,10.623,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4036,,A -4036,Cc1ccc(C)c(O)c1,pK1,10.549,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4036,,A -4036,Cc1ccc(C)c(O)c1,pK1,10.472,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4036,,A -4036,Cc1ccc(C)c(O)c1,pK1,10.335,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4036,,A -4036,Cc1ccc(C)c(O)c1,pK1,10.235,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4036,,A -4037,Cc1cccc(C)c1O,pK1,10.65,20,C=0.005-0.01,E3bg,Approximate,D31,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.615,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.63,25,C=0.00016,O5,Approximate,H32,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.59,25,C=0.0064,E3bg,Approximate,F16,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.66,20,C=0.0064,O5,,R22,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.920,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.835,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.757,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.684,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.549,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4037,Cc1cccc(C)c1O,pK1,10.456,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4037,,A -4038,Cc1ccc(O)cc1C,pK1,10.36,25,C=0.00015,O5,Approximate,H32,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4038,,A -4038,Cc1ccc(O)cc1C,pK1,10.356,25,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4038,,A -4038,Cc1ccc(O)cc1C,pK1,10.43,20,C=4E-05,O5,,R22,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4038,,A -4038,Cc1ccc(O)cc1C,pK1,10.656,5,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4038,,A -4038,Cc1ccc(O)cc1C,pK1,10.569,10,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4038,,A -4038,Cc1ccc(O)cc1C,pK1,10.498,15,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4038,,A -4038,Cc1ccc(O)cc1C,pK1,10.422,20,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4038,,A -4038,Cc1ccc(O)cc1C,pK1,10.291,30,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4038,,A -4038,Cc1ccc(O)cc1C,pK1,10.197,38,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4038,,A -4039,Cc1cc(C)cc(O)c1,pK1,10.19,25,C=0.00017,O5,Approximate,H32,,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4039,,A -4039,Cc1cc(C)cc(O)c1,pK1,10.203,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4039,,A -4039,Cc1cc(C)cc(O)c1,pK1,10.23,20,C=0.00004,O5,,R22,,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4039,,A -4039,Cc1cc(C)cc(O)c1,pK1,10.500,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4039,,A -4039,Cc1cc(C)cc(O)c1,pK1,10.416,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4039,,A -4039,Cc1cc(C)cc(O)c1,pK1,10.343,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4039,,A -4039,Cc1cc(C)cc(O)c1,pK1,10.270,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4039,,A -4039,Cc1cc(C)cc(O)c1,pK1,10.140,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4039,,A -4039,Cc1cc(C)cc(O)c1,pK1,10.044,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4039,,A -4040,OCCOc1ccccc1,pK1,15.1,25,,KIN,Uncertain,M126,,,"ethanol, 2-phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4040,,A -4041,CCOc1ccccc1O,pK1,10.109,25,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4041,CCOc1ccccc1O,pK1,10.447,5,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4041,CCOc1ccccc1O,pK1,10.355,10,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4041,CCOc1ccccc1O,pK1,10.269,15,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4041,CCOc1ccccc1O,pK1,10.186,20,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4041,CCOc1ccccc1O,pK1,10.034,30,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4041,CCOc1ccccc1O,pK1,9.964,35,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4041,CCOc1ccccc1O,pK1,9.898,40,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4041,CCOc1ccccc1O,pK1,9.834,45,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4041,CCOc1ccccc1O,pK1,9.775,50,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4041,,A -4042,CCOc1cccc(O)c1,pK1,9.655,25,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.54,25,m=0.00025,O5,Approximate,W11,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.953,5,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.868,10,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.791,15,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.720,20,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.595,30,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.540,35,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.491,40,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.446,45,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.406,50,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.369,55,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4042,CCOc1cccc(O)c1,pK1,9.337,60,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4042,,A -4043,CCOc1ccc(O)cc1,pK1,10.13,25,,O5,Approximate,W11,,,"phenol, 4-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4043,,A -4044,COc1c(C)cccc1O,pK1,9.74,20,"I=0.1, mixed constant (?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4044,,A -4045,COc1cc(C)ccc1O,pK1,10.28,25,"I=0.1, mixed constant(?)","O5a, R4",Approximate,L49,,,"phenol, 2-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4045,,A -4045,COc1cc(C)ccc1O,pK1,10.21,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4045,,A -4046,COc1ccc(C)cc1O,pK1,9.93,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4046,,A -4047,COc1cccc(C)c1O,pK1,10.36,25,I=0.015,E3bg,Approximate,L48,,,"phenol, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4047,,A -4047,COc1cccc(C)c1O,pK1,10.21,20,"I=0.1, mixed constant",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4047,,A -4048,COc1ccc(C)c(O)c1,pK1,9.38,20,"I=0.1, mixed constant (?)",E3bg,Uncertain,S128,,,"phenol, 5-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4048,,A -4049,COc1ccc(O)c(C)c1,pK1,10.31,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4049,,A -4049,COc1ccc(O)c(C)c1,pK1,10.21,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4049,,A -4049,COc1ccc(O)c(C)c1,pK1,10.12,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4049,,A -4049,COc1ccc(O)c(C)c1,pK1,10.21,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4049,,A -4050,COc1ccc(O)cc1C,pK1,10.43,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4050,,A -4050,COc1ccc(O)cc1C,pK1,10.31,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4050,,A -4050,COc1ccc(O)cc1C,pK1,10.18,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4050,,A -4050,COc1ccc(O)cc1C,pK1,10.31,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4050,,A -4052,CC1(C)C(=O)CC(=O)CC1=O,pK1,4.20,25,,E3bh,Approximate,S47,,,"1,3,5-Cyclohexanetrione, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4052,,A -4052,CC1(C)C(=O)CC(=O)CC1=O,pK2,9.73,25,,E3bh,Approximate,S47,,,"1,3,5-Cyclohexanetrione, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4052,,A -4053,OCc1ccc(O)c(CO)c1,pK1,9.69,25,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4053,,A -4053,OCc1ccc(O)c(CO)c1,pK1,9.75,20,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4053,,A -4053,OCc1ccc(O)c(CO)c1,pK1,9.63,30,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4053,,A -4053,OCc1ccc(O)c(CO)c1,pK1,9.57,35,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4053,,A -4053,OCc1ccc(O)c(CO)c1,pK1,9.52,40,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4053,,A -4053,OCc1ccc(O)c(CO)c1,pK1,9.46,45,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4053,,A -4053,OCc1ccc(O)c(CO)c1,pK1,9.41,50,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4053,,A -4053,OCc1ccc(O)c(CO)c1,pK1,9.36,55,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4053,,A -4053,OCc1ccc(O)c(CO)c1,pK1,9.31,60,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4053,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.345,25,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.517,10,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.458,15,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.402,20,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.292,30,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.237,35,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.185,40,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.136,45,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.086,50,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,9.038,55,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4054,COc1cc(O)cc(OC)c1,pK1,8.988,60,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4054,,A -4055,COc1cccc(CO)c1O,pK1,9.97,25,I=0.01,E3bg,Approximate,L48,,,"phenol, 2-hydroxymethyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4055,,A -4056,O=C(O)C1=C(C(=O)O)CCCC1,pK1,3.75,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4056,,A -4056,O=C(O)C1=C(C(=O)O)CCCC1,pK2,5.08,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4056,,A -4056,O=C(O)C1=C(C(=O)O)CCCC1,pK1,3.3,20,"C=0.001, mixed constants",E3bg,Uncertain,E1,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4056,,A -4056,O=C(O)C1=C(C(=O)O)CCCC1,pK2,6.2,20,"C=0.001, mixed constants",E3bg,Uncertain,E1,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4056,,A -4057,O=C(O)C1=CCCCC1C(=O)O,pK1,4.34,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,6-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4057,,A -4057,O=C(O)C1=CCCCC1C(=O)O,pK2,5.31,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,6-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4057,,A -4058,O=C(O)C1CC=CCC1C(=O)O,pK1(cis),3.75,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4058,,A -4058,O=C(O)C1CC=CCC1C(=O)O,pK2(cis),6.77,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4058,,A -4058,O=C(O)C1CC=CCC1C(=O)O,pK1(trans),3.89,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4058,,A -4058,O=C(O)C1CC=CCC1C(=O)O,pK2(trans),5.82,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4058,,A -4058,O=C(O)C1CC=CCC1C(=O)O,pK1,4.17,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4058,,A -4058,O=C(O)C1CC=CCC1C(=O)O,pK2,5.80,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4058,,A -4059,COC(=O)C1=C(C(=O)O)CCC1,pK1,2.94,25,C=0.005-0.009,E3bg,Approximate,M11,,,"1-Cyclopentene-1-carboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4059,,A -4061,O=C(O)C1C2CCC(O2)C1C(=O)O,pK1(exo cis),4.07,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4061,,A -4061,O=C(O)C1C2CCC(O2)C1C(=O)O,pK2(exo cis),6.32,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4061,,A -4061,O=C(O)C1C2CCC(O2)C1C(=O)O,pK1(trans),3.46,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4061,,A -4061,O=C(O)C1C2CCC(O2)C1C(=O)O,pK2(trans),5.13,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4061,,A -4062,Cc1nc(C)c2[nH]c(C)nc2n1,pK1,4.49,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4062,,A -4062,Cc1nc(C)c2[nH]c(C)nc2n1,pK2,9.90,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4062,,A -4063,O=C(O)C12CCC(CC1)C2,pK1,4.89,25,C=0.01,E3d,Approximate,W27,,,Bicyclo[2.2.1]heptane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4063,,A -4063,O=C(O)C12CCC(CC1)C2,pK1,4.876,25,C=0.01,E3bg,Approximate,W29,Values in mixed solvents are also given,,Bicyclo[2.2.1]heptane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4063,,A -4064,CC1(C)CC(=O)CC(=O)C1,pK1,5.27,25,,C,Approximate,B49,,,"1,3-Cyclohexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Dimedone,serjeant,serjeant4064,,A -4064,CC1(C)CC(=O)CC(=O)C1,pK1,5.25,25,,E3bh,Approximate,S47,,,"1,3-Cyclohexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Dimedone,serjeant,serjeant4064,,A -4065,CC(=O)C1CCCCC1=O,pK1,10.09,20,C=0.004,E3bg,Uncertain,S42,,,"cyclohexanone, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4065,,A -4066,CC(C)(C)CC#CC(=O)O,pK1,2.53,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2-Hexynoic acid, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4066,,A -4067,O=C(O)CCC1CCCC1=O,pK1,4.71,20,C=0.001-0.002,E3bg,Approximate,I4,,,"propanoic acid, 3-(2-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4067,,A -4068,O=C(O)CCCC1CCOC1=O,pK1,4.76,20,C=0.001-0.002,E3bg,Approximate,I4,,,"butanoic acid, 4-(2-oxo-3-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4068,,A -4069,CCC(C(=O)O)=C(CC)C(=O)O,pK1,3.3,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4069,,A -4069,CCC(C(=O)O)=C(CC)C(=O)O,pK2,6.2,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4069,,A -4070,CC1(C)C(C(=O)O)CC1C(=O)O,pK1(cis),4.34,25-30,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Norpinic acid,serjeant,serjeant4070,,A -4070,CC1(C)C(C(=O)O)CC1C(=O)O,pK2(cis),5.51,25-30,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Norpinic acid,serjeant,serjeant4070,,A -4070,CC1(C)C(C(=O)O)CC1C(=O)O,pK1(trans),4.44,25-30 (assumed),C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Norpinic acid,serjeant,serjeant4070,,A -4070,CC1(C)C(C(=O)O)CC1C(=O)O,pK2(trans),5.56,25-30 (assumed),C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Norpinic acid,serjeant,serjeant4070,,A -4071,O=C(O)C1CCCCC1C(=O)O,pK1(cis),4.44,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4071,,A -4071,O=C(O)C1CCCCC1C(=O)O,pK2(cis),6.89,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4071,,A -4071,O=C(O)C1CCCCC1C(=O)O,pK1(trans),4.30,25,"C, 0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4071,,A -4071,O=C(O)C1CCCCC1C(=O)O,pK2(trans),6.06,25,"C, 0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4071,,A -4071,O=C(O)C1CCCCC1C(=O)O,pK1(cis),4.25,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4071,,A -4071,O=C(O)C1CCCCC1C(=O)O,pK2(cis),6.74,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4071,,A -4071,O=C(O)C1CCCCC1C(=O)O,pK1(trans),4.10,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4071,,A -4071,O=C(O)C1CCCCC1C(=O)O,pK2(trans),5.96,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4071,,A -4074,CCOC(=O)CC(=O)C(=O)OCC,pK1,7.49,,,E3d,,R51,,,Diethyl 2-oxobutanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4074,,A -4075,O=C(O)CCC(CCC(=O)O)C(=O)O,pK1,3.99,25,,E1e,Approximate,A78,,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4075,,A -4075,O=C(O)CCC(CCC(=O)O)C(=O)O,pK2,4.88,25,,E1e,Approximate,A78,,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4075,,A -4075,O=C(O)CCC(CCC(=O)O)C(=O)O,pK3,5.63,25,,E1e,Approximate,A78,,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4075,,A -4076,CCC(C)C(=O)CC(C)=O,pK1,9.3,5,"C=0.0005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture",O5,Approximate,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Heptanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4076,,A -4076,CCC(C)C(=O)CC(C)=O,pK1,9.2,25,"C=0.0005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture",,,C5,,,"2,4-Heptanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4076,,A -4076,CCC(C)C(=O)CC(C)=O,pK1,9.11,45,"C=0.0005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture",,,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Heptanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4076,,A -4076,CCC(C)C(=O)CC(C)=O,pK(enol),8.54,,Calculated from absorbance data,,Uncertain,C5,,,"2,4-Heptanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4076,,A -4076,CCC(C)C(=O)CC(C)=O,pK(keto),9.10,,Calculated from absorbance data,,Uncertain,C5,,,"2,4-Heptanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4076,,A -4077,CC(=O)CC(=O)CC(C)C,pK1,8.95,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Heptanedione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4077,,A -4078,CC(=O)C(C)C(=O)C(C)C,pK1,11.8,20,C=0.002 C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Hexanedione, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4078,,A -4079,CC(=O)CC(=O)C(C)(C)C,pK1,10,20,"C=0.00002, I=0.1(NaClO4)",O5,Approximate,K49,,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4079,,A -4079,CC(=O)CC(=O)C(C)(C)C,pK1,9.94,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4079,,A -4079,CC(=O)CC(=O)C(C)(C)C,pK1,10.11,15,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4079,,A -4079,CC(=O)CC(=O)C(C)(C)C,pK1,10.01,25,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4079,,A -4079,CC(=O)CC(=O)C(C)(C)C,pK1,9.89,45,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4079,,A -4080,CC(=O)C(C(C)=O)C(C)C,pK1,12.85,20,C=0.01,E3bg/O5,Uncertain,R52,,,"2,4-Pentanedione, 3-isopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4080,,A -4080a,O=C(O)C1(O)CCCCCC1,pK1,4.21,25,,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4080a,,A -4080a,O=C(O)C1(O)CCCCCC1,pK1,4.102,25,I=2.00,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4080a,,A -4080a,O=C(O)C1(O)CCCCCC1,pK1,3.983,25,I=1.00,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4080a,,A -4080a,O=C(O)C1(O)CCCCCC1,pK1,3.959,25,I=0.50,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4080a,,A -4080a,O=C(O)C1(O)CCCCCC1,pK1,3.987,25,I=0.20,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4080a,,A -4080a,O=C(O)C1(O)CCCCCC1,pK1,4.024,25,I=0.10,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4080a,,A -4080a,O=C(O)C1(O)CCCCCC1,pK1,4.062,25,I=0.05,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4080a,,A -4080a,O=C(O)C1(O)CCCCCC1,pK1,4.107,25,I=0.02,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4080a,,A -4080a,O=C(O)C1(O)CCCCCC1,pK1,4.133,25,I=0.01,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4080a,,A -4081,COC1CCC(C(=O)O)CC1,pK(trans),4.66,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4081,,A -4082,CCOC(=O)C(CC)C(C)=O,pK1,13,23,,E3bg,Uncertain,R53,,,Ethyl 2-ethyl-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4082,,A -4082,CCOC(=O)C(CC)C(C)=O,pK1,12.87,25.7,,O5,Uncertain,R53,,,Ethyl 2-ethyl-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4082,,A -4083,CCOC(=O)C(C)C(=O)CC,pK1,13.06,25.7,,O5,Uncertain,R53,,,Ethyl 2-methyl-3-oxopentanoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4083,,A -4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,pK1,3.56,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4084,,A -4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,pK2,7.41,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4084,,A -4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,pK1(D2O),4.20,25 (assumed),,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4084,,A -4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,pK2(D2O),7.75,25 (assumed),,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4084,,A -4085,O=C(O)CCCCCCC(=O)O,pK1,4.52,20,C=0.005,"E3bg,R3a",Approximate,D43,Values in mixed solvents are also given,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4085,,A -4085,O=C(O)CCCCCCC(=O)O,pK2,5.5,20 (assumed),C=0.005,"E3bg,R3a",Uncertain,D43,Values in mixed solvents are also given,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4085,,A -4085,O=C(O)CCCCCCC(=O)O,pK1,4.53,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4085,,A -4085,O=C(O)CCCCCCC(=O)O,pK2,5.52,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4085,,A -4086,CC(C)C(CC(=O)O)CC(=O)O,pK1,4.28,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4086,,A -4086,CC(C)C(CC(=O)O)CC(=O)O,pK2,5.51,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4086,,A -4087,CCCC(CC(=O)O)CC(=O)O,pK1,4.32,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4087,,A -4087,CCCC(CC(=O)O)CC(=O)O,pK2,5.46,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4087,,A -4088,CCC(C(=O)O)(C(=O)O)C(C)C,pK1,2.03,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4088,,A -4088,CCC(C(=O)O)(C(=O)O)C(C)C,pK2,8.10,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4088,,A -4088,CCC(C(=O)O)(C(=O)O)C(C)C,pK1,2.18,37,Mixed constants,E3bg,Uncertain,L33,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4088,,A -4088,CCC(C(=O)O)(C(=O)O)C(C)C,pK2,7.93,37,Mixed constants,E3bg,Uncertain,L33,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4088,,A -4088,CCC(C(=O)O)(C(=O)O)C(C)C,pK1,2.02,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4088,,A -4088,CCC(C(=O)O)(C(=O)O)C(C)C,pK2,8.29,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4088,,A -4088,CCC(C(=O)O)(C(=O)O)C(C)C,pK1(D2O),2.52,25 (assumed),Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4088,,A -4088,CCC(C(=O)O)(C(=O)O)C(C)C,pK2(D2O),8.73,25 (assumed),Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4088,,A -4089,CC(C)(OC(C)(C)C(=O)O)C(=O)O,pK1,3.45,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,2,4,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4089,,A -4089,CC(C)(OC(C)(C)C(=O)O)C(=O)O,pK2,5.32,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,2,4,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4089,,A -4090,CC(C)CCC(O)(C(=O)O)C(=O)O,pK1,2.72,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-isopentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4090,,A -4090,CC(C)CCC(O)(C(=O)O)C(=O)O,pK2,4.78,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-isopentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4090,,A -4092,O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F,pK1,1.44,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4092,,A -4093,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O,pK2,2.94,20,C=0.002,E3bg,Approximate,W16,,,"1,2-Benzenedicarboxylic acid, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4093,,A -4094,Cc1c(F)c(F)c(C(=O)O)c(F)c1F,pK1,2,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4094,,A -4095,N#Cc1cccc(C=O)c1,pK(hydrate),13.26,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4",Approximate,B111,,,"benzenecarbonitrile, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4095,,A -4096,N#Cc1ccc(C=O)cc1,pK(hydrate),13.06,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4",Approximate,B111,,,"benzenecarbonitrile, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4096,,A -4098,N#Cc1ccc(O)c(=O)cc1,pK1,3.72,25,I=2.0,O,,O14,,,"1,3,6-Cycloheptatriene-1-carbonitrile, 4-hydroxy-5-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4098,,A -4099,N#Cc1ccccc(=O)c1O,pK1,3.41,25,I=2.0,O5,Approximate,O15,,,"1,4,6-Cycloheptatriene-1-carbonitrile, 2-hydroxy-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4099,,A -4100,Cc1c(Br)cc(Br)c(O)c(=O)c1Br,pK1,5.17,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4100,,A -4102,N#Cc1ccc(O)c(C(=O)O)c1,pK1,2.38,25,"C=0.00025, I=0.01",O5,Approximate,D56,,,"benzoic acid, 3-cyano-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4102,,A -4103,N#Cc1ccc(C(=O)O)c(O)c1,pK1,2.35,25,"C=0.0002, I=0.01",O5,Approximate,D56,,,"benzoic acid, 4-cyano-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4103,,A -4104,O=C(O)COc1ccc(Cl)c(Cl)c1Cl,pK1,2.6,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,3,4-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4104,,A -4105,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,pK1,2.833,25,C=0.00026-0.00099,"C2, R1c",Reliable,M58,,,"phenoxyacetic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4105,,A -4105,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,pK1,2.85,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4105,,A -4106,O=C(O)c1cccc(Cl)c1C(=O)O,pK1,<2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4106,,A -4106,O=C(O)c1cccc(Cl)c1C(=O)O,pK2,4.49,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4106,,A -4107,O=C(O)c1cccc(Br)c1C(=O)O,pK1,2.27,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4107,,A -4107,O=C(O)c1cccc(Br)c1C(=O)O,pK2,4.35,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4107,,A -4108,O=C(O)c1ccc(Br)cc1C(=O)O,pK1,2.50,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4108,,A -4108,O=C(O)c1ccc(Br)cc1C(=O)O,pK2,4.60,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4108,,A -4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,pK1,2.11,35,I=0.03,"E3bg, R3d",Approximate,N7,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4109,,A -4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,pK2,4.48,35,I=0.03,"E3bg, R3d",Approximate,N7,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4109,,A -4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,pK1,<2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4109,,A -4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,pK2,3.93,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4109,,A -4110,O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,pK1,<2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4110,,A -4110,O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,pK2,4.12,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4110,,A -4112,Oc1cccc2sccc12,pK1,9.18,20,2% ethanol,O5,Approximate,D32,,,Benzo[b]thiophene-4-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4112,,A -4113,N#Cc1ccc(C(=O)NO)cc1,pK1,8.26,25,C=0.01(?) (Possible error in detail given),E3bg,Approximate,A10,,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4113,,A -4113,N#Cc1ccc(C(=O)NO)cc1,pK1,8.16,30.5,"C=0.0006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4113,,A -4113,N#Cc1ccc(C(=O)NO)cc1,pK1,8.16,not_stated ,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4113,,A -4114,N#CC(c1ccccc1)[N+](=O)[O-],pK1,0.29,20,"C=0.0001, Ho values in HClO4 solutions",O6,Uncertain,T58,,,"ethanenitrile, 2-nitro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4114,,A -4115,O=[N+]([O-])c1c[nH]c2ccccc12,pK1,10.12,25,C=0.0001,O5,Approximate,T21,,,"indole, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4115,,A -4116,O=[N+]([O-])c1ccc2[nH]ccc2c1,pK1(NH),14.75,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4116,,A -4116,O=[N+]([O-])c1ccc2[nH]ccc2c1,pK1,14.75,25,C=0.0001,O7,Uncertain,T21,,,"indole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4116,,A -4117,O=c1[nH]c(=O)c2ccccc2[nH]1,pK1,9.82,25,C=0.001,E3bg,Approximate,G62,,,"Quinazoline-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4117,,A -4118,O=c1[nH]c2ccccc2[nH]c1=O,pK1,9.52,20,C=0.001,E3bg,Approximate,A36,,,"Quinoxaline-2,3(1H,4H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4118,,A -4120,Cc1ccc(Br)c(O)c(=O)c1Br,pK1,5.59,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 2,6-dibromo-7-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4120,,A -4121,Cc1cc(Br)c(O)c(=O)c(Br)c1,pK1,5.35,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 2,6-dibromo-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4121,,A -4122,O=C(O)COc1ccc(Cl)cc1Cl,pK1,2.896,25,C=0.0003-0.0015,"C2, R1c",Reliable,M58,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4122,,A -4122,O=C(O)COc1ccc(Cl)cc1Cl,pK1,2.86,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4122,,A -4122,O=C(O)COc1ccc(Cl)cc1Cl,pK1,2.9,20,I=0.0005,E3bg,Approximate,P31,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4122,,A -4122,O=C(O)COc1ccc(Cl)cc1Cl,pK1,2.78,20 (assumed),I=1.0(KNO3),E3bg,Approximate,P31,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4122,,A -4122,O=C(O)COc1ccc(Cl)cc1Cl,pK1,2.93,25,I=1.0(KNO3),C,,W19,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4122,,A -4123,O=C(O)COc1cc(Cl)ccc1Cl,pK1,2.94,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4123,,A -4124,O=C(O)COc1c(Cl)cccc1Cl,pK1,3.3,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4124,,A -4125,O=C(O)COc1ccc(Cl)c(Cl)c1,pK1,2.92,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4125,,A -4126,O=C1CS(=O)(=O)c2ccccc21,pK1,2.88,20,,E3bg,Uncertain,S42,,,"Benzo[b]thiophen-3(2H)-one 1,1-dioxide","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4126,,A -4127,Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O,pK1,2.4,,,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 3,4,5,6-tetrahydro-3-methyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4127,,A -4127,Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O,pK2,6.75,,,E3bg,Approximate,P48,,,"7-Pteridinecarboxylic acid, 3,4,5,6-tetrahydro-3-methyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4127,,A -4128,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,pK1,2,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4128,,A -4128,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,pK2,6.15,20 (assumed),,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4128,,A -4128,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,pK3,10.75,20 (assumed),,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4128,,A -4129,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O,pK1,1.8,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4129,,A -4129,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O,pK2,6.00,20 (assumed),,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4129,,A -4129,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O,pK3,10.60,20 (assumed),,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4129,,A -4130,CN1C(=O)CN(C(=O)O)c2c1[nH]c(=O)[nH]c2=O,pK1,2.20,20,,E3bg,Uncertain,P44,,,"5-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-8-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4130,,A -4130,CN1C(=O)CN(C(=O)O)c2c1[nH]c(=O)[nH]c2=O,pK3,11.10,20,,E3bg,Uncertain,P44,,,"5-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-8-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4130,,A -4130,CN1C(=O)CN(C(=O)O)c2c1[nH]c(=O)[nH]c2=O,pK2,4.72,20 (assumed),,E3bg,Approximate,P44,,,"5-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-8-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4130,,A -4131,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21,pK1,1.8,20,,E3bg,Uncertain,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4131,,A -4131,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21,pK2,7.11,20 (assumed),,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4131,,A -4131,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21,pK3,10.32,20 (assumed),,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4131,,A -4132,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,pK1,1.9,20,,E3bg,Uncertain,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4132,,A -4132,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,pK2,7.52,20 (assumed),,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4132,,A -4132,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,pK3,10.20,20 (assumed),,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4132,,A -4134,O=[N+]([O-])c1ccc(CC([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,pK1,3.35,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4134,,A -4135,COc1c(C([N+](=O)[O-])[N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pK1,1.00,20,"C=0.0001, Ho values in HClO4 solutions",O6,Uncertain,T58,,,"methane, (2-methoxy-3,5-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4135,,A -4136,COc1cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-],pK1,-0.21,20,"C=0.0001, Ho values in HClO4 solutions",O6,Uncertain,T58,,,"methane, (3-methoxy-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4136,,A -4137,Brc1ccc2[nH]ccc2c1,pK(NH),16.13,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4137,,A -4137,Brc1ccc2[nH]ccc2c1,pK1,16.13,25,C=0.0001,C7,Uncertain,T21,,,"indole, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4137,,A -4138,Fc1cccc2[nH]ccc12,pK(NH),16.3,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4138,,A -4139,Fc1ccc2[nH]ccc2c1,pK(NH),16.3,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4139,,A -4140,S=c1[nH]c2ccccc2[nH]c1=S,pK1,6.9,not_stated,Calculated from solubility at various pH values,,Uncertain,C43,,,"Quinoxaline-2,3(1H,4H)-dithione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4140,,A -4140,S=c1[nH]c2ccccc2[nH]c1=S,pK2,9.9,not_stated,Calculated from solubility at various pH values,,Uncertain,C43,,,"Quinoxaline-2,3(1H,4H)-dithione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4140,,A -4142,OC(c1ccccc1)C(F)(F)F,pK1,11.9,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 2,2,2-trifluoro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4142,,A -4143,COc1ccc(O)c(C#N)c1,pK1,7.4,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4143,,A -4144,COc1cccc(O)c1C#N,pK1,6.6,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4144,,A -4145,O=C(C=NO)c1ccccc1,pK1,8.4,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"ethanal oxime, 2-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4145,,A -4145,O=C(C=NO)c1ccccc1,pK1,8.25,25,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,G39,,,"ethanal oxime, 2-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4145,,A -4148,O=C(O)Cc1cccc(Cl)c1,pK1,4.11,25,,"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4148,,A -4148,O=C(O)Cc1cccc(Cl)c1,pK1,3.911,25,P=1000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4148,1000 (bar),A -4148,O=C(O)Cc1cccc(Cl)c1,pK1,3.738,25,P=2000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4148,2000 (bar),A -4148,O=C(O)Cc1cccc(Cl)c1,pK1,3.585,25,P=3000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4148,3000 (bar),A -4149,O=C(O)Cc1ccc(Cl)cc1,pK1,4.177,25,,"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4149,,A -4149,O=C(O)Cc1ccc(Cl)cc1,pK1,3.971,25,P=1000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4149,1000 (bar),A -4149,O=C(O)Cc1ccc(Cl)cc1,pK1,3.799,25,P=2000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4149,2000 (bar),A -4149,O=C(O)Cc1ccc(Cl)cc1,pK1,3.649,25,P=3000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4149,3000 (bar),A -4150,Cc1cccc(C(=O)O)c1Cl,pK1,3,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-chloro-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4150,,A -4151,Cc1ccc(C(=O)O)c(Cl)c1,pK1,3.27,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-chloro-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4151,,A -4152,Cc1ccc(Cl)c(C(=O)O)c1,pK1,3.12,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-chloro-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4152,,A -4153,Cc1cccc(Cl)c1C(=O)O,pK1,2.75,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-chloro-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4153,,A -4154,Cc1c(Cl)cccc1C(=O)O,pK1,3.43,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4154,,A -4155,Cc1ccc(C(=O)O)cc1Cl,pK1,4.06,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-chloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4155,,A -4156,Cc1ccc(Cl)cc1C(=O)O,pK1,3.63,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4156,,A -4157,Cc1cc(Cl)ccc1C(=O)O,pK1,3.75,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4157,,A -4158,Cc1cc(C(=O)O)ccc1Cl,pK1,4.07,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4158,,A -4159,Cc1cccc(C(=O)O)c1Br,pK1,2.9,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4159,,A -4160,Cc1ccc(C(=O)O)c(Br)c1,pK1,3.09,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-bromo-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4160,,A -4161,Cc1ccc(Br)c(C(=O)O)c1,pK1,3,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-bromo-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4161,,A -4162,Cc1cccc(Br)c1C(=O)O,pK1,2.71,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-bromo-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4162,,A -4163,Cc1c(Br)cccc1C(=O)O,pK1,3.36,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-bromo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4163,,A -4164,Cc1ccc(C(=O)O)cc1Br,pK1,3.96,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-bromo-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4164,,A -4165,Cc1ccc(Br)cc1C(=O)O,pK1,3.58,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-bromo-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4165,,A -4166,Cc1cc(Br)ccc1C(=O)O,pK1,3.77,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-bromo-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4166,,A -4167,Cc1cc(C(=O)O)ccc1Br,pK1,4.03,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-bromo-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4167,,A -4168,Cc1ccc(=O)c(O)c(Br)c1,pK1,6.41,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4168,,A -4169,Cc1ccc(Br)c(O)c(=O)c1,pK1,6.3,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4169,,A -4170,Cc1cc(=O)c(O)ccc1Br,pK1,6.6,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 4-bromo-7-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4170,,A -4171,Cc1cccc(C(=O)O)c1I,pK1,2.92,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-iodo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4171,,A -4172,Cc1ccc(C(=O)O)c(I)c1,pK1,3.2,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-iodo-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4172,,A -4173,Cc1ccc(I)c(C(=O)O)c1,pK1,2.95,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-iodo-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4173,,A -4174,Cc1cccc(I)c1C(=O)O,pK1,2.7,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-iodo-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4174,,A -4175,Cc1c(I)cccc1C(=O)O,pK1,3.26,20,"C, 0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4175,,A -4176,Cc1ccc(I)cc1C(=O)O,pK1,3.62,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4176,,A -4177,Cc1cc(I)ccc1C(=O)O,pK1,3.79,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4177,,A -4178,O=C(O)Cc1cccc(F)c1,pK1,4.13,25,,C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4178,,A -4178,O=C(O)Cc1cccc(F)c1,pK1,3.927,25,P=1000 (bar),C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4178,1000 (bar),A -4178,O=C(O)Cc1cccc(F)c1,pK1,3.754,25,P=2000 (bar),C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4178,2000 (bar),A -4178,O=C(O)Cc1cccc(F)c1,pK1,3.603,25,P=3000 (bar),C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4178,3000 (bar),A -4179,O=C(O)Cc1ccc(F)cc1,pK1,4.218,25,,C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4179,,A -4179,O=C(O)Cc1ccc(F)cc1,pK1,4.007,25,P=1000 (bar),C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4179,1000 (bar),A -4179,O=C(O)Cc1ccc(F)cc1,pK1,3.829,25,P=2000 (bar),C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4179,2000 (bar),A -4179,O=C(O)Cc1ccc(F)cc1,pK1,3.676,25,P=3000 (bar),C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4179,3000 (bar),A -4180,O=[N+]([O-])C=Cc1cccc(O)c1,pK1,9.1,25,"C=0.0006-0.0012, mixed constant",E3bg and O5,Approximate,S115,,,"phenol, 3-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4180,,A -4181,O=[N+]([O-])C=Cc1ccc(O)cc1,pK1,7.98,25,"C=0.0006-0.0012, mixed constant",E3bg and O5,Approximate,S115,,,"phenol, 4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4181,,A -4182,O=C(O)COc1ccccc1Cl,pK1,2.96,20,I=0.005,E3bg,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(2-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4182,,A -4182,O=C(O)COc1ccccc1Cl,pK1,2.96,20 (assumed),I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(2-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4182,,A -4183,O=C(O)COc1cccc(Cl)c1,pK1,2.97,20,I=0.005,E3bg,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4183,,A -4183,O=C(O)COc1cccc(Cl)c1,pK1,2.97,20 (assumed),I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4183,,A -4183,O=C(O)COc1cccc(Cl)c1,pK1,3.04,25,I=0.001,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4183,,A -4184,O=C(O)COc1ccc(Cl)cc1,pK1,3.009,25,C=0.0006-0.0028,"C2, R1c",Reliable,M58,,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4184,,A -4184,O=C(O)COc1ccc(Cl)cc1,pK1,2.99,20,I=0.005,E3bg,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4184,,A -4184,O=C(O)COc1ccc(Cl)cc1,pK1,3.00,20 (assumed),I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4184,,A -4184,O=C(O)COc1ccc(Cl)cc1,pK1,3.00,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4184,,A -4184,O=C(O)COc1ccc(Cl)cc1,pK1,2.91,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4184,,A -4185,O=C(O)C(O)c1ccccc1Cl,pK1,3.31,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(2-chlorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4185,,A -4186,O=C(O)C(O)c1ccc(Cl)cc1,pK1,3.15,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-chlorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4186,,A -4188,COC(=O)c1ccc(O)c(Cl)c1,pK1,6.73,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,Methyl 3-chloro-4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4188,,A -4189,O=C(O)COc1cccc(Br)c1,pK1,3.04,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4189,,A -4190,O=C(O)C(O)c1ccccc1Br,pK1,3.32,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(2-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4190,,A -4191,O=C(O)C(O)c1ccc(Br)cc1,pK1,3.06,18,"C=0.01, I=0.1",E3bg,Approximate,A45,,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4191,,A -4191,O=C(O)C(O)c1ccc(Br)cc1,pK1,2.87,18 (assumed),"I=1.0, mixed constant",E3bg,Approximate,A45,,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4191,,A -4191,O=C(O)C(O)c1ccc(Br)cc1,pK1,3.15,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4191,,A -4192,O=C(O)C(O)c1ccc(I)cc1,pK1,3.14,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, 2-hydroxy-2-(4-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4192,,A -4193,O=C1Cc2ccccc2I(O)O1,pK1,7.54,23+3,Mixed constant,O5,Very uncertain,W42,,,"1H-1,2-Benziodoxin-3(4H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4193,,A -4194,O=C(O)C(O)c1ccccc1F,pK1,3.3,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, 2-(2-fluorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4194,,A -4195,O=C(O)C(O)c1ccc(F)cc1,pK1,3.19,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-fluorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4195,,A -4196,O=P(O)(O)C#Cc1ccccc1,pK1,1.14,not_stated,Probably mixed constants,E3(?),,M51,,,2-Phenylethynylphosphonic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4196,,A -4196,O=P(O)(O)C#Cc1ccccc1,pK2,6.30,not_stated,Probably mixed constants,E3(?),,M51,,,2-Phenylethynylphosphonic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4196,,A -4197,O=C(O)Cc1cccc([N+](=O)[O-])c1,pK1,3.97,25,Values in mixed solvents also given,E3ag,Approximate,H49,,,"acetic acid, 2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4197,,A -4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,pK1,3.924,25,"2-10% ethanol, extrapolated","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4198,,A -4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,pK1,3.89,25,"2-10% ethanol, extrapolated",E3ag,Uncertain,H49,Values in mixed solvents are also given,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4198,,A -4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,pK1,3.740,25,"2-10% ethanol, extrapolated - -P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4198,1000 (bar),A -4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,pK1,3.580,25,"2-10% ethanol, extrapolated - -P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4198,2000 (bar),A -4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,pK1,3.437,25,"2-10% ethanol, extrapolated - -P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4198,3000 (bar),A -4202,Cc1c(C(=O)O)cccc1[N+](=O)[O-],pK1,2.98,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 2-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4202,,A -4203,Cc1cc([N+](=O)[O-])ccc1C(=O)O,pK1,2.95,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4203,,A -4204,Cc1ccc([N+](=O)[O-])cc1C(=O)O,pK1,3.23,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 2-methyl-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4204,,A -4205,Cc1cccc([N+](=O)[O-])c1C(=O)O,pK1,2.4,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-methyl-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4205,,A -4206,Cc1cccc(C(=O)O)c1[N+](=O)[O-],pK1,2.91,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 3-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4206,,A -4207,Cc1cc(C(=O)O)ccc1[N+](=O)[O-],pK1,3.65,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 3-methyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4207,,A -4208,Cc1ccc([N+](=O)[O-])c(C(=O)O)c1,pK1,2.55,20,"C=0.001, 1% ethanol",E3bg,Uncertain,"P24, P27",,,"benzoic acid, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4208,,A -4209,Cc1ccc(C(=O)O)c([N+](=O)[O-])c1,pK1,2.68,20,"C=0.001, 1% ethanol",E3bg,Uncertain,"P24, P25",,,"benzoic acid, 4-methyl-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4209,,A -4210,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],pK1,3.62,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 4-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4210,,A -4211,COC(=O)c1ccnc(C(=O)O)c1,pK1,3.71,25,,E3bg,Uncertain,O19,,,"2-Pyridinecarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4211,,A -4212,COC(=O)c1ccc(C(=O)O)nc1,pK1,3.62,25,,E3bg,Uncertain,O19,,,"2-Pyridinecarboxylic acid, 5-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4212,,A -4213,COC(=O)c1cccc(C(=O)O)n1,pK1,2.65,25,,E3bg,Uncertain,O19,,,"2-Pyridinecarboxylic acid, 6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4213,,A -4214,O=C(O)COc1cccc([N+](=O)[O-])c1,pK1,2.91,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4214,,A -4215,O=C(O)COc1ccc([N+](=O)[O-])cc1,pK1,2.81,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4215,,A -4216,COc1cc([N+](=O)[O-])cc(C=O)c1O,pK1,4.77,25,,O5,Approximate,L50,,,"benzaldehyde, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4216,,A -4217,COc1cc(C=O)cc([N+](=O)[O-])c1O,pK1,4.2,25,,O5,Approximate,L50,,,"benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4217,,A -4218,COc1cc([N+](=O)[O-])ccc1C(=O)O,pK1,3.11,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 2-methoxy-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4218,,A -4219,COC(=O)c1ccc([N+](=O)[O-])c(O)c1,pK1,6.15,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,Methyl 3-hydroxy-4-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4219,,A -4220,COC(=O)c1ccc(O)c([N+](=O)[O-])c1,pK1,5.4,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,Methyl 4-hydroxy-3-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4220,,A -4221,COc1cc([N+](=O)[O-])cc(C(=O)O)c1O,pK1,2.58,25,Extrapolated from data obtained in ethanol-water,E3bg and O5,Uncertain,L50,,,"benzoic acid, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4221,,A -4221,COc1cc([N+](=O)[O-])cc(C(=O)O)c1O,pK2,10.30,25,Extrapolated from data obtained in ethanol-water,E3bg and O5,Uncertain,L50,,,"benzoic acid, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4221,,A -4222,COc1cc(C(=O)O)cc([N+](=O)[O-])c1O,pK1,4.12,25,C=0.0004-0.01,C2,Approximate,L50,,,"benzoic acid, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4222,,A -4222,COc1cc(C(=O)O)cc([N+](=O)[O-])c1O,pK2,6,25 (assumed),C=0.0004-0.01,E3bg/O5,Uncertain,L50,,,"benzoic acid, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4222,,A -4223,O=[N+]([O-])c1ccccc1CC([N+](=O)[O-])[N+](=O)[O-],pK1,3.89,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-(2-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4223,,A -4224,O=[N+]([O-])c1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1,pK1,3.77,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4224,,A -4225,CCOC(=O)c1cc(=O)c(O)c([N+](=O)[O-])o1,pK1,2.36,25,Mixed constant,E3bg,Uncertain,E9,,,Ethyl 5-hydroxy-6-nitro-4-oxo-4H-pyran-2-carboxylate,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"4H-pyran-2-carboxylic acid ethyl ester, 5-hydroxy-6-nitro-4-oxo",serjeant,serjeant4225,,A -4226,CC(=O)OCc1cc(=O)c(O)c([N+](=O)[O-])o1,pK1,2.6,25,Mixed constant,E3bg,Uncertain,E9,,,(5-Hydroxy-6-nitro-4-oxo-4H-pyran-2-yl)methyl acetate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4226,,A -4227,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,1.38,25,C=0.00012,O5,Approximate,D18,,- Other value in M100,"phenol, 3,5-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4227,,A -4227,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,1.57,not_stated,"C=0.003, I=0.5(NaClO4), mixed constant(?)",O5,Uncertain,P16,,- Other value in M100,"phenol, 3,5-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4227,,A -4228,CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,1.00,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,- Other value in M100,"phenol, 3-ethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4228,,A -4229,Cc1nc2cnc(=O)[nH]c2nc1C,pK1,7.95,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4229,,A -4229,Cc1nc2cnc(=O)[nH]c2nc1C,pK1,9.8,20,Equilibrium pK partial covalent hydration,E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4229,,A -4229,Cc1nc2cnc(=O)[nH]c2nc1C,pK1,11.15,20,Covalently hydrated species,E3bg,Uncertain,I5,,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4229,,A -4230,Cc1nc2[nH]cnc(=O)c2nc1C,pK1,8.39,20,C=0.005,E3bg,Approximate,A24,,,"pteridin-4(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4230,,A -4231,Cc1cc(O)c(Cl)c(C)c1Cl,pK1,8.28,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4231,,A -4232,Cc1cc(Cl)c(C)c(Cl)c1O,pK1,8.37,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4232,,A -4233,Cc1c(Cl)cc(Cl)c(O)c1C,pK1,8.45,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4233,,A -4234,Cc1cc(Cl)c(O)c(Cl)c1C,pK1,7.59,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol",O5,Approximate,S124,,,"phenol, 2,6-dichloro-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4234,,A -4235,Cc1nc2cnc(=O)[nH]c2n(C)c1=O,pK1,7.41,20,C=0.0004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2,7(1H,8H)-dione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4235,,A -4236,Cc1nc2c(=O)nc[nH]c2n(C)c1=O,pK1,7.81,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-4,7(1H,8H)-dione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4236,,A -4237,O=C(O)Cc1ccccc1S,pK1,4.28,,Conditions not stated,E3bg,Uncertain,P11,,,"acetic acid, 2-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4237,,A -4237,O=C(O)Cc1ccccc1S,pK2,7.67,,Conditions not stated,E3bg,Uncertain,P11,,,"acetic acid, 2-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4237,,A -4240,COC(=O)c1ccc(S)cc1,pK1,5.33,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,Methyl 4-mercaptobenzoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4240,,A -4241,O=C(O)C[Se]c1ccccc1,pK1,3.75,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-phenylseleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4241,,A -4243,O=[N+]([O-])CC(=NO)c1ccccc1,pK1,6.6,,Conditions not stated,O5,Uncertain,D36,,,"acetophenone oxime, α-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4243,,A -4243,O=[N+]([O-])CC(=NO)c1ccccc1,pK2,10.6,,Conditions not stated,O5,Uncertain,D36,,,"acetophenone oxime, α-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4243,,A -4246,Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=O,pK1,5.83,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4246,,A -4247,Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C,pK1,6.52,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4247,,A -4247,Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C,pK2,10.25,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4247,,A -4248,Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O,pK1,6.85,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4248,,A -4248,Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O,pK2,9.90,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4248,,A -4249,Cc1nc2c(=O)[nH]c(=O)n(C)c2[nH]c1=O,pK1,3.65,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4249,,A -4249,Cc1nc2c(=O)[nH]c(=O)n(C)c2[nH]c1=O,pK2,10.63,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4249,,A -4250,Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O,pK1,4.17,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4250,,A -4250,Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O,pK2,10.42,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4250,,A -4251,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O,pK1,4.26,20,,E3bg,Approximate,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4251,,A -4251,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O,pK1,13.2,20 (assumed),,O6,Uncertain,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4251,,A -4252,Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O,pK1,8.51,20,C=0.001,E3bg,Approximate,P50,,,"pyrimidino[4,5-c]pyridazine-4,5,7(1H,6H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4252,,A -4253,CC(=O)c1ccc(CC(=O)O)s1,pK1,3.76,25,,,,I3,,,"acetic acid, 2-(5-acetyl-2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4253,,A -4254,O=C(O)CS(=O)c1ccccc1,pK1,2.732,25,C=0.01,E3bg,Approximate,P12,Values in mixed solvents are also given,,"acetic acid, 2-phenylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4254,,A -4255,O=S1(=O)CCc2cc(O)ccc21,pK1,7.81,25,No details,,Uncertain,C76,,,"benzo[b]thiophene-5-ol, 1,1-dioxide, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4255,,A -4256,CC(=O)Nc1ccc([N+](=O)[O-])c(O)c1,pK1,6.71,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"acetamide, N-(3-hydroxy-4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4256,,A -4257,CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1,pK1,6.78,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"acetamide, N-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4257,,A -4258,O=[N+]([O-])C(Cc1ccccc1)[N+](=O)[O-],pK1,4.54,20,10,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4258,,A -4259,COC(=O)Nc1ccc([N+](=O)[O-])cc1,pK1,13,25,I=1.0 (KCl),O5,Uncertain,H26,,,Methyl 4-nitroanilinomethanoate,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Methyl carbamate, N-(4-nitrophenyl)",serjeant,serjeant4259,,A -4260,O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O,pK1,4.49,20,C=0.002,E3bg,Uncertain,A22,,,"2-(1,4,5,6,7,8-hexahydro-4,7-dioxo-6-pteridinyl) Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4260,,A -4260,O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O,pK2,8.59,20,C=0.002,E3bg,Uncertain,A22,,,"2-(1,4,5,6,7,8-hexahydro-4,7-dioxo-6-pteridinyl) Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4260,,A -4261,Cn1c(=O)c2[nH]c(=O)c(=O)[nH]c2n(C)c1=O,pK1,3.63,20,C=0.001,E3bg,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4261,,A -4261,Cn1c(=O)c2[nH]c(=O)c(=O)[nH]c2n(C)c1=O,pK2,10.73,20,C=0.001,E3bg,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4261,,A -4262,Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O,pK1,3.83,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4262,,A -4263,O=C(O)CS(=O)(=O)c1ccccc1,pK1,2.513,25,C=0.01,E3bg,Approximate,P12,Values in mixed solvents are also given,,"acetic acid, 2-phenylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4263,,A -4264,Cc1ccc2c(c1)S(=O)(=O)CS2(=O)=O,pK1,12.63,25,No details,,Uncertain,C76,,,"1,3-Dithiaindan, 1,1,3,3-tetroxide, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4264,,A -4265,CCc1c[n+]([O-])c(C(=O)O)cc1[N+](=O)[O-],pK1,2.37,,C=0.04 or 0.001 (?),E,,K51,,,"2-Pyridinecarboxylic acid, N-oxide, 5-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4265,,A -4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,pK2,2.78,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4266,,A -4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,pK3,13.08,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4266,,A -4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,pK2,2.55,25 (assumed),"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4266,,A -4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,pK3,12.74,25 (assumed),"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4266,,A -4267,C/C(=N\O)c1ccccc1,pK1,11.35,,,O5,,C6,,,Acetophenone oxime,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4267,,A -4268,CN(C)c1nc(=O)c2nccnc2[nH]1,pK1,2.26,20,,E3bg/O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4268,,A -4268,CN(C)c1nc(=O)c2nccnc2[nH]1,pK2,7.81,20 (assumed),,E3bg/O5,Approximate,P52,,,"pteridin-4(1H)-one, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4268,,A -4269,CCNc1ncc2ncc(=O)nc-2[nH]1,pK1,7.5,,Conditions not stated,,Uncertain,P58,,,"pteridin-7(1H)-one, 2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4269,,A -4270,Cc1cc(O)c(Cl)cc1C,pK1,8.89,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol",O5,Approximate,S124,,,"phenol, 2-chloro-4,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4270,,A -4271,Cc1c(O)ccc(Cl)c1C,pK1,9.91,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4271,,A -4272,Cc1cc(Cl)c(C)cc1O,pK1,9.89,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4272,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.702,25,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.71,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,10.006,5,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.929,10,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.851,15,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.778,20,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.634,30,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.569,35,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.511,40,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.459,45,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.410,50,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.361,55,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4273,Cc1cc(O)cc(C)c1Cl,pK1,9.321,60,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4273,,A -4274,Cc1cc(Br)cc(C)c1O,pK1,9.81,25,C=0.0013,E3bg,Approximate,F16,,,"phenol, 4-bromo-2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4274,,A -4275,Cc1cc(F)cc(C)c1O,pK1,10.46,25,C=0.0026,E3bg,Approximate,F16,,,"phenol, 4-fluoro-2,6-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4275,,A -4276,CC(=O)Nc1cccc(O)c1,pK1,9.59,25,C=0.001,E3bg,Approximate,B155,,,"acetamide, N-(3-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4276,,A -4276,CC(=O)Nc1cccc(O)c1,pK1,9.49,20,C=0.005,E3bg,Approximate,A18,,,"acetamide, N-(3-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4276,,A -4277,O=C(O)CNc1ccccc1,pK(COOH),4.59,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"acetic acid, anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Glycine, N-phenyl",serjeant,serjeant4277,,A -4278,CC(=O)N(O)c1ccccc1,pK1,8.1,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"acetohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4278,,A -4279,O=C(Cc1ccccc1)NO,pK1,9.2,20,C=0.01,E3d,Uncertain,W39,,,"acetohydroxamic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4279,,A -4280,Cc1ccccc1C(=O)NO,pK1,1.87,20+1,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4280,,A -4280,Cc1ccccc1C(=O)NO,pK2,8.55,20+1,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4280,,A -4281,Cc1ccc(C(=O)NO)cc1,pK1,9.05,25,C=0.01 (?) (Possible error in detail given),E3bg,Approximate,A10,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4281,,A -4281,Cc1ccc(C(=O)NO)cc1,pK1,8.93,30.5,"I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4281,,A -4281,Cc1ccc(C(=O)NO)cc1,pK1,8.93,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4281,,A -4282,Cc1cccc(C(=O)O)c1N,pK1,4.92,20,"C=0.001, 1% ethanol",E3bg,Approximate,P27,,,"benzoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4282,,A -4283,Cc1ccc(C(=O)O)c(N)c1,pK1,2.35,25,"C=0.00074, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4283,,A -4283,Cc1ccc(C(=O)O)c(N)c1,pK2,5.07,25 (assumed),"C=0.00074, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4283,,A -4283,Cc1ccc(C(=O)O)c(N)c1,pK2,5.04,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4283,,A -4284,Cc1ccc(N)c(C(=O)O)c1,pK1,2.48,25,"C=0.000041, I=0.1 (KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4284,,A -4284,Cc1ccc(N)c(C(=O)O)c1,pK2,5.13,25,"C=0.000041, I=0.1 (KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4284,,A -4284,Cc1ccc(N)c(C(=O)O)c1,pK2,4.89,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4284,,A -4285,Cc1cccc(N)c1C(=O)O,pK1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-amino-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4285,,A -4286,Cc1c(N)cccc1C(=O)O,pK1,3.94,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4286,,A -4287,Cc1ccc(C(=O)O)cc1N,pK1,4.49,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-amino-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4287,,A -4288,Cc1ccc(N)cc1C(=O)O,pK1,4.16,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4288,,A -4289,Cc1cc(N)ccc1C(=O)O,pK1,5.17,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4289,,A -4290,Cc1cc(C(=O)O)ccc1N,pK1,4.81,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-amino-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4290,,A -4291,Cc1cc(N=O)cc(C)c1O,pK1,7.56,25,C=0.0023,E3bg,Approximate,F16,,,"phenol, 2,6-dimethyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4291,,A -4292,Cc1cc(O)cc(C)c1N=O,pK1,8.04,25,"C=0.04, mixed constant",E3bg,Uncertain,V8,,,"phenol, 3,5-dimethyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4292,,A -4293,CCc1ccc(C(=O)O)nc1,pK1,5.94,,C=0.04 or 0.001 (?),E,,K51,,,"2-Pyridinecarboxylic acid, 5-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4293,,A -4294,Cc1nc2c(=O)nc(N)[nH]c2n(C)c1=O,pK1,8.4,20,,O5,Approximate,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4294,,A -4295,Cc1nc2c(=O)n(C)c(N)nc2[nH]c1=O,pK1,8,20,,O5,Approximate,P57,,,"pteridine-4,7(3H,8H)-dione, 2-amino-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4295,,A -4296,COc1ccccc1C(=O)NO,pK1,8.9,30,,E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4296,,A -4297,COc1ccc(C(=O)NO)cc1,pK1,9.15,25,C=0.01 (?) (Possible error in detail given),E3bg,Approximate,A10,,- Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4297,,A -4297,COc1ccc(C(=O)NO)cc1,pK1,8.91,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,- Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4297,,A -4297,COc1ccc(C(=O)NO)cc1,pK1,9.03,30.5,"C=0.0006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,- Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4297,,A -4297,COc1ccc(C(=O)NO)cc1,pK1,9,20,"C=0.0025, I=1.0(KNO3), mixed constant",E3bg,Uncertain,D64,,- Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4297,,A -4298,COc1ccc(C(=O)O)c(N)c1,pK1,2.06,25,"C=0.00034, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Anthranilic acid, 4-methoxy",serjeant,serjeant4298,,A -4298,COc1ccc(C(=O)O)c(N)c1,pK2,4.88,25 (assumed),"C=0.00034, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Anthranilic acid, 4-methoxy",serjeant,serjeant4298,,A -4298,COc1ccc(C(=O)O)c(N)c1,pK1,1.94,60,"I=0.1, mixed constants",O5,Uncertain,D57,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Anthranilic acid, 4-methoxy",serjeant,serjeant4298,,A -4298,COc1ccc(C(=O)O)c(N)c1,pK2,4.71,60 (assumed),"I=0.1, mixed constants",O5,Approximate,D57,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Anthranilic acid, 4-methoxy",serjeant,serjeant4298,,A -4299,COc1ccc(N)c(C(=O)O)c1,pK1,2.37,25,"C=0.00035, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4299,,A -4299,COc1ccc(N)c(C(=O)O)c1,pK2,5.57,25 (assumed),"C=0.00035, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-5-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4299,,A -4300,COc1cc(N)ccc1C(=O)O,pK1,2.24,,Conditions not stated,O5,,L56,,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4300,,A -4300,COc1cc(N)ccc1C(=O)O,pK2,4.42,,Conditions not stated,O5,,L56,,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4300,,A -4300,COc1cc(N)ccc1C(=O)O,pK2,5.25,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4300,,A -4301,Cc1cc([N+](=O)[O-])cc(C)c1O,pK1,7.07,25,C=0.0005,E3bg,Approximate,F16,,,"phenol, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4301,,A -4302,CCOc1ccnc(C(=O)O)c1,pK1,6.62,,C=0.04 or 0.001,E,,K51,,,"2-Pyridinecarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4302,,A -4303,Cn1c(N)nc2c([nH]c(=O)c(=O)n2C)c1=O,pK1,8.75,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4303,,A -4305,CCOC(=O)c1nc(C=O)c(N)[nH]c1=O,pK1,6.09,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"Ethyl 5-amino-6-formyl-3,4-dihydro-3-oxopyrazine-2-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4305,,A -4307,S=C(S)NCc1ccccc1,pK1,3.13,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,"T66, T65",,,"methanedithioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-benzyl",serjeant,serjeant4307,,A -4307,S=C(S)NCc1ccccc1,pK1,2.99,21 (assumed),(Compound unstable in acid solution),E,Uncertain,"T66, T65",,,"methanedithioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-benzyl",serjeant,serjeant4307,,A -4309,NNC(=O)Cc1ccccc1,pK1,3.09,25,Mixed constant(?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4309,,A -4309,NNC(=O)Cc1ccccc1,pK2(NH),13.17,25,Mixed constant(?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4309,,A -4310,Cc1ccc(C(=O)NN)cc1,pK1,3.15,25,Mixed constant,E3bg,Uncertain,"T44, T43",,,"benzohydrazide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4310,,A -4310,Cc1ccc(C(=O)NN)cc1,pK2(NH),12.75,25,Mixed constant,E3bg,Uncertain,"T44, T43",,,"benzohydrazide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4310,,A -4311,O=c1nc[nH]c2c1CCCC2,pK1,2.69,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4311,,A -4311,O=c1nc[nH]c2c1CCCC2,pK2,9.64,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4311,,A -4312,CCc1c(C)nc2nc[nH]n2c1=O,pK1,6.84,20,I=0.1(KNO3),E3bg,Approximate,O22,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 6-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4312,,A -4313,CCCc1cc(=O)n2[nH]cnc2n1,pK1,6.31,20,I=0.1(KNO3),E3bg,Approximate,O22,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4313,,A -4314,NNC(=O)COc1ccccc1,pK1,2.65,25,Mixed constants (?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4314,,A -4314,NNC(=O)COc1ccccc1,pK2(NH),12.23,25,Mixed constants (?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4314,,A -4315,O=C(O)CNCc1ccccn1,pK1,1.62,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,L1,,,"3-Azabutanoic acid, 4-(2-pyridyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,N-(2-Pyridylmethyl)glycine,serjeant,serjeant4315,,A -4315,O=C(O)CNCc1ccccn1,pK2,1.81,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,L1,,,"3-Azabutanoic acid, 4-(2-pyridyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,N-(2-Pyridylmethyl)glycine,serjeant,serjeant4315,,A -4315,O=C(O)CNCc1ccccn1,pK3,5.45,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"3-Azabutanoic acid, 4-(2-pyridyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,N-(2-Pyridylmethyl)glycine,serjeant,serjeant4315,,A -4315,O=C(O)CNCc1ccccn1,pK4,8.23,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"3-Azabutanoic acid, 4-(2-pyridyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,N-(2-Pyridylmethyl)glycine,serjeant,serjeant4315,,A -4316,COc1ccc(C(=O)NN)cc1,pK1,3.25,25,Mixed constants(?),E3bg,Uncertain,"T43, T44",,,"benzohydrazide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4316,,A -4316,COc1ccc(C(=O)NN)cc1,pK(NH),12.83,25,Mixed constants(?),O5,Uncertain,"T43, T44",,,"benzohydrazide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4316,,A -4319,Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C,pK1,9.83,20,C=0.001,E3bg,Approximate,P59,,,"1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3,5,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4319,,A -4320,O=S(O)CCc1ccccc1,pK1,1.89,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,"ethanesulfinic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4320,,A -4321,Cc1cccc(S(C)=O)c1O,pK1,8.78,25,,E3bg,Approximate,F25,,,"phenol, 2-methyl-6-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4321,,A -4322,CC(C)c1csc(C(=O)O)c1,pK1,3.66,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4322,,A -4324,Cn1c(=O)n(C)c2c1c(=O)[nH]c(=O)n2C,pK1,8.35,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3,7,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4324,,A -4325,CCOC(=O)c1cc(=O)n(C)c(=O)[nH]1,pK1,8.18,25,Titrant N(Me)2OH,E3bg,Approximate,J16,,,"Ethyl 1,2,3,6-tetrahydro-1-methyl-2,6-dioxopyrimidine-4-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4325,,A -4326,NC(Cn1ccc(=O)c(O)c1)C(=O)O,pK(COOH),2.1,,Conditions not stated,E3d,Uncertain,S98,,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3.0,DL-Mimosine,serjeant,serjeant4326,,A -4326,NC(Cn1ccc(=O)c(O)c1)C(=O)O,pK(-NH2+),7.2,,Conditions not stated,E3d,Uncertain,S98,,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3.0,DL-Mimosine,serjeant,serjeant4326,,A -4326,NC(Cn1ccc(=O)c(O)c1)C(=O)O,pK(OH),9.2,,Conditions not stated,E3d,Uncertain,S98,,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3.0,DL-Mimosine,serjeant,serjeant4326,,A -4328,S=c1nc[nH]c2c1CCCC2,pK1,1.95,20,"C=0.001, I=0.01, mixed constants",O5,Uncertain,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4328,,A -4328,S=c1nc[nH]c2c1CCCC2,pK2,8.13,20 (assumed),"C=0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4328,,A -4329,CSc1nc(C)c2[nH]c(C)nc2n1,pK1,-0.6,20,"C=0.0001, I=0.01",O6,Uncertain,B138,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4329,,A -4329,CSc1nc(C)c2[nH]c(C)nc2n1,pK2,3.04,20,"C=0.0001, I=0.01",O5,Approximate,B138,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4329,,A -4329,CSc1nc(C)c2[nH]c(C)nc2n1,pK3,9.7,20,"C=0.0001, I=0.01",O5,Uncertain,B138,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4329,,A -4330,CSc1nc(C)c2[nH]c(SC)nc2n1,pK1,-1.36,20,"C<0.0001, I=0.01",O6,Uncertain,B138,,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4330,,A -4330,CSc1nc(C)c2[nH]c(SC)nc2n1,pK2,2.74,20 (assumed),"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4330,,A -4330,CSc1nc(C)c2[nH]c(SC)nc2n1,pK3,7.94,20 (assumed),"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4330,,A -4331,NCCc1ccccc1O,pK(-OH),9.19,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4331,,A -4332,NCCc1cccc(O)c1,pK(-OH),9.27,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4332,,A -4333,NCCc1ccc(O)cc1,pK(-OH),9.39,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4333,,A -4334,CN(C)c1ccccc1O,pK1,10.62,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-dimethylamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4334,,A -4335,CN(C)c1cccc(O)c1,pK1,9.85,25,,E3ag,Approximate,B104,,,"phenol, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4335,,A -4336,CN(C)c1ccc(O)cc1,pK1,10.22,25,"I=0.1 (KCl), mixed constant",E3ag,Approximate,B104,,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4336,,A -4336,CN(C)c1ccc(O)cc1,pK1,10.1,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4336,,A -4336,CN(C)c1ccc(O)cc1,pK1,10.08,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4336,,A -4337,CCN(O)N=Nc1ccccc1,pK1,12.28,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-ethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4337,,A -4338,Cc1ccccc1N=NN(C)O,pK1,12.3,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-methyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4338,,A -4339,Cc1ccc(N=NN(C)O)cc1,pK1,12.52,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-methyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4339,,A -4340,C[S+](C)c1cccc(O)c1,pK1,7.67,25,(as the p-bromobenzenesulfonate),E3ag,Approximate,B103,,,"phenol, 3-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4340,,A -4341,C[S+](C)c1ccc(O)cc1,pK1,7.3,25,"(as the p-toluenesulfonate) -The same result obtained with the p-bromobenzenesulfonate",E3ag,Approximate,B103,,,"phenol, 4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4341,,A -4342,CP(C)c1cccc(O)c1,pK1,5.89,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 3-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4342,,A -4342,CP(C)c1cccc(O)c1,pK2,9.66,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 3-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4342,,A -4343,CP(C)c1ccc(O)cc1,pK1,6.75,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 4-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4343,,A -4343,CP(C)c1ccc(O)cc1,pK2,9.41,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 4-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4343,,A -4345,NCCc1cccc(O)c1O,pK1,8.6,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-(2-aminoethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4345,,A -4346,O=C(O)C#CCN1CCCC1,pK1,1.76,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-pyrrolidin-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4346,,A -4346,O=C(O)C#CCN1CCCC1,pK2,8.25,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-pyrrolidin-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4346,,A -4347,N#CC1CCC(C(=O)O)CC1,pK1,4.48,25,C=0.01,E3bg,Approximate,S69,,,"cyclohexanecarboxylic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4347,,A -4348,COc1ccc(N=NN(C)O)cc1,pK1,12.69,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-methoxyphenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4348,,A -4349,O=C(O)C12CCC(Br)(CC1)C2,pK1,4.356,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4349,,A -4350,CC(C)CC(=O)CC(=O)C(F)(F)F,pK1,6.5,,room temp,E3bg,Uncertain,R19,,,"2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4350,,A -4351,O=C(O)C#CCN1CCOCC1,pK1,1.79,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4351,,A -4351,O=C(O)C#CCN1CCOCC1,pK2,5.57,20 (assumed),Mixed constants,E3bg,Uncertain,B39,,,"2-Butynoic acid, 4-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4351,,A -4352,NC[C@H](O)c1ccc(O)c(O)c1,pK1,3.30,25,"I=0.06 (KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Noradrenaline,serjeant,serjeant4352,,A -4352,NC[C@H](O)c1ccc(O)c(O)c1,pK2,8.82,25,"I=0.06 (KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Noradrenaline,serjeant,serjeant4352,,A -4352,NC[C@H](O)c1ccc(O)c(O)c1,pK3((-) isomer),9.98,25,"I=0.06 (KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Noradrenaline,serjeant,serjeant4352,,A -4353,O=C1C2CCCCC2C(=O)N1O,pK(cis),6.0,30,,E3bg,Uncertain,S117,,,"hexahydrophthalimide, N-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4353,,A -4354,Cc1cc(O)[nH]c(=O)c1CCO,pK1,0.34,20,"C=0.0001, I=0.01",O6,Uncertain,S100,,,"pyridin-2(1H)-one, 6-hydroxy-3-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4354,,A -4354,Cc1cc(O)[nH]c(=O)c1CCO,pK2,5.48,20 (assumed),"C=0.0001, I=0.01",O5,Approximate,S100,,,"pyridin-2(1H)-one, 6-hydroxy-3-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4354,,A -4355,O=P(O)(O)CCc1ccccc1,pK1,2.55,not_stated,Probably mixed constants,E3 (?),,M51,,,"ethylphosphonic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4355,,A -4355,O=P(O)(O)CCc1ccccc1,pK2,7.83,not_stated,Probably mixed constants,E3 (?),,M51,,,"ethylphosphonic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4355,,A -4356,CCOC(=O)C1=C(O)CN(C)C1=O,pK1,2.55,,Conditions not stated,O5,Uncertain,M109,,,Ethyl 4-hydroxy-1-methyl-2-oxo-3-pyrroline-3-carboxylate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4356,,A -4357,CC(=O)ONc1cc(=O)n(C)c(=O)n1C,pK1,7.01,20,C=0.001,E3bg,Approximate,P51,,,"pyrimidine-2,4(1H,3H)-dione, 6-acetoxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4357,,A -4358,O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK1,6.7,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-(B-D-ribofuranosyl)-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,6-Azauridine,serjeant,serjeant4358,,A -4358,O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK1,6.7,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-(B-D-ribofuranosyl)-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,6-Azauridine,serjeant,serjeant4358,,A -4359,NC(CS)c1ccccc1,pK1,7.18,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4359,,A -4359,NC(CS)c1ccccc1,pK2,9.98,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4359,,A -4360,O=C(O)C#CCN1CCNCC1,pK1,2.78,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4360,,A -4360,O=C(O)C#CCN1CCNCC1,pK2,9.28,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperazino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4360,,A -4362,CN(C)C(=O)N=CC=CC=CO,pK1,-1.8,25,,KIN,Uncertain,J14,,,"2,4-Diazanona-4,6,8-trien-3-one, 9-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4362,,A -4362,CN(C)C(=O)N=CC=CC=CO,pK2,12.0,25,,KIN,Uncertain,J14,,,"2,4-Diazanona-4,6,8-trien-3-one, 9-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4362,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,8.019,25,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.89,25,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.91,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.85,not_stated,,O5,Uncertain,F32,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK2,12.7,not_stated,,O5,Uncertain,F32,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,8.169,15,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,8.093,20,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.950,30,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.878,35,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.806,40,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.738,45,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.675,50,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,8.23,0,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,8.18,5,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,8.11,10,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,8.03,15,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.96,20,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.82,30,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.75,35,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.68,40,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.63,45,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.59,50,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.54,55,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4363,CCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.50,60,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Barbital,serjeant,serjeant4363,,A -4367,O=C(NO)C1C2CCC(O2)C1C(=O)NO,pK(cis),9.3,30,,E3bg,Uncertain,S117,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarbohydroxamic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4367,,A -4368,S=C1NC(=S)C2(CCCCC2)N1,pK1,10.05,,Mixed constant,O5,Uncertain,E3,,,"1,3-Diazaspiro[4.5)decane-2,4-dithione","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant4368,,A -4369,CCNc1nc(=O)n(C)cc1C,pK1,4.58,20,,O5,Uncertain,K65,,,"pyrimidin-2(1H)-one, 4-ethylamino-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4369,,A -4370,CC1(C)C(=O)NC(=O)C1(C)C,pK1,9.7,,Conditions not stated,E3bg,Uncertain,C62,,,"2,5-Pyrrolidinedione, 3,3,4,4-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4370,,A -4371,CCCCCc1n[nH]c(=O)[nH]c1=O,pK1,7.42,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4371,,A -4372,CC1C=C(C(=O)O)N(O)C1(C)C,pK1,2.85,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrroline-2-carboxylic acid, 1-hydroxy-4,5,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4372,,A -4373,O=C(O)CCN(CCC(=O)O)CC(=O)O,pK1,3.25,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"4-Azaheptanedioic acid, 4-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"3,3'-Iminodipropanoic acid, N-carboxymethyl",serjeant,serjeant4373,,A -4373,O=C(O)CCN(CCC(=O)O)CC(=O)O,pK2,3.98,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"4-Azaheptanedioic acid, 4-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"3,3'-Iminodipropanoic acid, N-carboxymethyl",serjeant,serjeant4373,,A -4373,O=C(O)CCN(CCC(=O)O)CC(=O)O,pK3,9.37,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"4-Azaheptanedioic acid, 4-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"3,3'-Iminodipropanoic acid, N-carboxymethyl",serjeant,serjeant4373,,A -4375,CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-],pK1,3.90,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4375,,A -4375,CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-],pK2,5.46,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4375,,A -4376,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,pK2,4.4,,"Conditions not stated -On titration the compound is said to undergo base catalyzed 1,3 O->N acyl transfer to 2-(2-hydroxyethyl)-4-oxo-3-azaheptanedioic acid",E3bg,Very uncertain,F23,,,"5-Oxanonanedioic acid, 2-amino-6-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,O-Succinylhomoserine,serjeant,serjeant4376,,A -4376,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,pK3,9.5,,"Conditions not stated -On titration the compound is said to undergo base catalyzed 1,3 O->N acyl transfer to 2-(2-hydroxyethyl)-4-oxo-3-azaheptanedioic acid",E3bg,Very uncertain,F23,,,"5-Oxanonanedioic acid, 2-amino-6-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,O-Succinylhomoserine,serjeant,serjeant4376,,A -4378,CCOC(=O)CSC(C)(C)C(=O)O,pK1,4.59,25+0.5,C=0.00075,E3bg,Approximate,S93,,,"3-Thiapentanoic acid, 5-ethoxy-2,2-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4378,,A -4379,CCOC(=O)C(C)SC(C)C(=O)O,pK1,3.76,25+0.5,C=0.00075,E3bg,Approximate,S93,,,"3-Thiapentanoic acid, 5-ethoxy-2,4-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4379,,A -4383,O=[N+]([O-])C(CN(C1CCCCC1)[N+](=O)[O-])[N+](=O)[O-],pK1,3.55,20,,O5,Approximate,T58a,,,"ethylamine, N-cyclohexyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4383,,A -4384,CCN1CCCCC1C(=O)O,pK1,2.04,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 1-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4384,,A -4385,O=C(O)CCN(CCO)CCC(=O)O,pK1,3.93,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,C25,,,"4-Azaheptanedioic acid, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"3,3'-Iminodipropanoic acid N-(2-hydroxyethyl)",serjeant,serjeant4385,,A -4385,O=C(O)CCN(CCO)CCC(=O)O,pK2,8.91,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,C25,,,"4-Azaheptanedioic acid, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"3,3'-Iminodipropanoic acid N-(2-hydroxyethyl)",serjeant,serjeant4385,,A -4386,CC(C)(C)NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],pK1,4.43,20,,O5,Approximate,T58a,,,"butanamide, N-tert-butyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4386,,A -4387,CCCCCCCOC(=S)S,pK1,3.62,,,,,H27,,,"methanedithioic acid, heptyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, heptyl",serjeant,serjeant4387,,A -4388,CCN(CC)CC(=NO)C(C)=O,pK1,6.9,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)",E,,U9,,,"2-Butanone, 4-diethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4388,,A -4388,CCN(CC)CC(=NO)C(C)=O,pK2,11.2,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)",E,,U9,,,"2-Butanone, 4-diethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4388,,A -4390,CC(NCCNC(C)C(=O)O)C(=O)O,pK1,6.69,20,I=0.1(KCl),E3bg,Approximate,I18,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,serjeant4390,,A -4390,CC(NCCNC(C)C(=O)O)C(=O)O,pK2,9.58,20,I=0.1(KCl),E3bg,Approximate,I18,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,serjeant4390,,A -4390,CC(NCCNC(C)C(=O)O)C(=O)O,pK1,6.59,20,I=0.1(KNO3),E,,M25,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,serjeant4390,,A -4390,CC(NCCNC(C)C(=O)O)C(=O)O,pK2,9.48,20,I=0.1(KNO3),E,,M25,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,serjeant4390,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK1,6.047,20,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK2,10.068,20,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK1,6.294,0,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK1,6.169,10,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK1,5.926,30,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK1,9.684,40,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK2,10.446,0,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK2,10.268,10,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK2,9.882,30,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4391,CN(CCN(C)CC(=O)O)CC(=O)O,pK2,5.803,40,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,serjeant4391,,A -4392,CCCCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.5,not_stated,Extrapolated from values in ethanol/water,E3bg,Uncertain,N36,,,"octane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4392,,A -4393,NC(CCCCC(N)C(=O)O)C(=O)O,pK1,1.84,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4393,,A -4393,NC(CCCCC(N)C(=O)O)C(=O)O,pK2,2.62,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4393,,A -4393,NC(CCCCC(N)C(=O)O)C(=O)O,pK3,9.23,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4393,,A -4393,NC(CCCCC(N)C(=O)O)C(=O)O,pK4,9.89,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4393,,A -4395,NCC(S)C1CCCCC1,pK1,8.5,25,"C=0.01, mixed constant",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4395,,A -4396,CCCCCCCNC(=S)S,pK1,3.29,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-heptyl",serjeant,serjeant4396,,A -4396,CCCCCCCNC(=S)S,pK1,3.26,21 (assumed),(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-heptyl",serjeant,serjeant4396,,A -4397,CC(=NO)C(C)(C)NC(C)C,pK1,9.16,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-isopropylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4397,,A -4398,CCCNC(C)(C)C(C)=NO,pK1,9.09,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-methyl-3-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4398,,A -4399,CCCCCC(N)CNC(=S)S,pK1,2.95,21,"C=0.01-0.00001, - concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, 2-aminoheptylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N-2-aminoheptyl,serjeant,serjeant4399,,A -4399,CCCCCC(N)CNC(=S)S,pK1,2.8,21 (assumed),(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, 2-aminoheptylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,Dithiocarbamic acid N-2-aminoheptyl,serjeant,serjeant4399,,A -4400,CCCCP(=O)(O)CCCC,pK1,3.39,20,C=0.0004-0.05 concentration constant,C2,Approximate,K63,,,Dibutylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant4400,,A -4400,CCCCP(=O)(O)CCCC,pK1,3.29,20+2,"C=0.001 or 0.0001, I=0.1 or 1.0(NaClO4), concentration constant",DIS,Uncertain,K55,,,Dibutylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant4400,,A -4400,CCCCP(=O)(O)CCCC,pK1,3.5,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Dibutylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3.0,,serjeant,serjeant4400,,A -4402,CCCCOP(=O)(O)OCCCC,pK1,1,25,"I=0.1 and 1.0(NaClO4), concentration constant",DIS,Uncertain,D77,,,Dibutyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4402,,A -4402,CCCCOP(=O)(O)OCCCC,pK1,1.72,25,"m=0.04, mixed constant",E3bg,Uncertain,K67,,,Dibutyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4402,,A -4403,CCCCP(=S)(S)CCCC,pK1,1.79,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Dibutylphosphinodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4403,,A -4407,O=C1NC(=S)SC1=Cc1ccco1,pK1,6.37,20,I=0.1(NaClO4),O5,Approximate,N17,,,"thiazolidin-4-one, 5-furfurylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4407,,A -4408,O=C(CC(=O)C(F)(F)F)c1cccs1,pK1,6.53,25,I=1.0,E3bg,Uncertain,P36,,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4408,,A -4408,O=C(CC(=O)C(F)(F)F)c1cccs1,pK1,6.2,room temp.,I=1.0,E3bg,Uncertain,R19,,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4408,,A -4410,S=c1[nH]nc(-c2ccccc2)o1,pK1,4.27,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Oxadiazole-2(3H)-thione, 5-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4410,,A -4411,OC(c1cccc(Br)c1)C(F)(F)F,pK1,11.5,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 1-(3-bromophenyl)-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4411,,A -4415,O=c1[nH]cc(SSc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1,pK1,8,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-(1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl)disulfanyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Bis(1,2,3,4 tetrahydro-2,4-dioxopyrimidin-5-yl)disulfane",serjeant,serjeant4415,,A -4415,O=c1[nH]cc(SSc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1,pK2,>13,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-(1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl)disulfanyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Bis(1,2,3,4 tetrahydro-2,4-dioxopyrimidin-5-yl)disulfane",serjeant,serjeant4415,,A -4416,Cc1nc2c(Cl)ncnc2n(C)c1=O,pK1,12.5,20,"C=0.00004, 0.1M buffer",O5,Uncertain,J4,,,"pteridin-7(8H)-one, 4-chloro-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4416,,A -4420,O=C(O)C[Se]c1ccccc1Cl,pK1,3.57,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4420,,A -4421,O=C(O)C[Se]c1cccc(Cl)c1,pK1,3.64,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4421,,A -4422,O=C(O)C[Se]c1ccc(Cl)cc1,pK1,3.68,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4422,,A -4425,O=C(O)C[Se]c1ccccc1Br,pK1,3.58,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-bromophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4425,,A -4426,O=C(O)C[Se]c1ccc(Br)cc1,pK1,3.7,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-bromophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4426,,A -4429,O=C(O)CS(=O)c1cccc(Cl)c1,pK1,2.663,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4429,,A -4430,O=C(O)CS(=O)c1ccc(Cl)cc1,pK1,2.664,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4430,,A -4431,O=C(O)CS(=O)c1cccc(Br)c1,pK1,2.674,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4431,,A -4432,O=C(O)CS(=O)c1ccc(Br)cc1,pK1,2.657,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-bromophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4432,,A -4433,O=C(O)CS(=O)c1cccc(F)c1,pK1,2.675,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-fluorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4433,,A -4434,O=C(O)CS(=O)c1ccc(F)cc1,pK1,2.653,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-fluorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4434,,A -4438,O=S(=O)(O)Oc1c[nH]c2ccccc12,pK(NH),15.23,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,3-Indolyl hydrogen sulfate,"['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,3-Indoxyl sulfate,serjeant,serjeant4438,,A -4439,O=C(O)C[Se]c1ccccc1[N+](=O)[O-],pK1,3.42,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4439,,A -4440,O=C(O)C[Se]c1cccc([N+](=O)[O-])c1,pK1,3.55,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4440,,A -4441,O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1,pK1,3.43,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4441,,A -4442,O=C(O)CS(=O)(=O)c1cccc(Cl)c1,pK1,2.454,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4442,,A -4443,O=C(O)CS(=O)(=O)c1ccc(Cl)cc1,pK1,2.424,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4443,,A -4444,O=C(O)CS(=O)(=O)c1cccc(Br)c1,pK1,2.523,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4444,,A -4445,O=C(O)CS(=O)(=O)c1ccc(Br)cc1,pK1,2.519,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-bromophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4445,,A -4446,O=C(O)CS(=O)(=O)c1cccc(F)c1,pK1,2.432,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-fluorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4446,,A -4447,O=C(O)CS(=O)(=O)c1ccc(F)cc1,pK1,2.479,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-fluorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4447,,A -4450,O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1,pK1,2.362,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4450,,A -4451,O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1,pK1,2.33,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4451,,A -4452,Cc1[nH+]ccc2sccc12.[Cl-],pK1,6.17,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4452,,A -4453,Cc1[nH+]ccc2ccsc12.[Cl-],pK1,5.81,20,,E3bg,Uncertain,D51,,,"thieno[2,3-c]pyridinium chloride, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4453,,A -4454,O=c1[nH]c(Cl)cc2c1CCC2,pK1,0.13,20,C=0.00005,O5,Uncertain,S74,,,"3-Azabicyclo[4.3.0]nona-1(6),4-dien-2-one, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,"5H-1-Pyrindin-1(2H)-one, 3-chloro-6,7-dihydro-; 3-chloro-6,7-dihydro-5H-1-Pyrindin-1(2H)-one",serjeant,serjeant4454,,A -4454,O=c1[nH]c(Cl)cc2c1CCC2,pK2,8.53,20,C=0.00005,O5,Uncertain,S74,,,"3-Azabicyclo[4.3.0]nona-1(6),4-dien-2-one, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,"5H-1-Pyrindin-1(2H)-one, 3-chloro-6,7-dihydro-; 3-chloro-6,7-dihydro-5H-1-Pyrindin-1(2H)-one",serjeant,serjeant4454,,A -4455,Cc1nc2cnc(=S)[nH]c2n(C)c1=O,pK1,6.15,20,C=0.0025,E3bg,Approximate,J4,,,"pteridin-7(8H)-one, 1,2-dihydro-6,8-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4455,,A -4456,CC(=O)Nc1ccc(O)c(Cl)c1,pK1,8.2,25,"C=0.0001-0.0002 I=0.1, mixed constant",O5,Approximate,S76,,,"acetamide, N-(3-chloro-4-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4456,,A -4458,O=C(COc1ccc(Cl)cc1)NO,pK1,8.75,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"acetohydroxamic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4458,,A -4459,NC(=S)N/N=C/c1ccc(Cl)cc1,pK1,11.20,25,"I=1.0(KCl), mixed constants",O5,Uncertain,S18,,,4-Chlorobenzaldehyde thiosemicarbazone,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4459,,A -4459,NC(=S)N/N=C/c1ccc(Cl)cc1,pK2(D2O),11.80,25,"I=1.0(KCl), mixed constants",O5,Uncertain,S18,,,4-Chlorobenzaldehyde thiosemicarbazone,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4459,,A -4462,NNC(=O)COc1ccc(Cl)cc1,pK1,2.81,25,mixed constants (?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4462,,A -4462,NNC(=O)COc1ccc(Cl)cc1,pK(NH),12.19,25,mixed constants (?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4462,,A -4463,C[n+]1cccc(C(=O)C=NO)c1.[I-],pK1,7.2,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"1-Methylpyridinium iodide, 3-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4463,,A -4463,C[n+]1cccc(C(=O)C=NO)c1.[I-],pK1,7.2,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 3-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4463,,A -4464,C[n+]1ccc(C(=O)C=NO)cc1.[I-],pK1,7.1,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 4-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4464,,A -4464,C[n+]1ccc(C(=O)C=NO)cc1.[I-],pK1,7.1,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"1-Methylpyridinium iodide, 4-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4464,,A -4465,O=c1[nH]c(=O)n(C2CCCO2)cc1Cl,pK1,7.87,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-chloro-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4465,,A -4466,O=c1[nH]c(=O)n(C2CCCO2)cc1Br,pK1,8,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4466,,A -4467,O=c1[nH]c(=O)n(C2CCCO2)cc1I,pK1,8.17,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-iodo-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4467,,A -4468,O=c1[nH]c(=O)n(C2CCCO2)cc1F,pK1,7.8,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4468,,A -4469,CCN(O)N=Nc1ccccc1Cl,pK1,11.44,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(2-chlorophenyl)-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4469,,A -4470,CCN(O)N=Nc1ccc(Cl)cc1,pK1,11.65,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-chlorophenyl)-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4470,,A -4471,CSc1nc(C)c2[nH]c(=O)n(C)c2n1,pK1,2.62,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purin-8(7H)-one, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4471,,A -4471,CSc1nc(C)c2[nH]c(=O)n(C)c2n1,pK2,9.41,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purin-8(7H)-one, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4471,,A -4472,CSc1nc2nc(SC)n(C)c(=O)c2[nH]1,pK1,1.7,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4472,,A -4472,CSc1nc2nc(SC)n(C)c(=O)c2[nH]1,pK2,8.2,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4472,,A -4473,CSc1nc2c(nc(SC)n2C)c(=O)[nH]1,pK1,2.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4473,,A -4473,CSc1nc2c(nc(SC)n2C)c(=O)[nH]1,pK2,7.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4473,,A -4474,CSc1nc2c([nH]1)c(=O)nc(SC)n2C,pK1,0.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(3H)-one, 2,8-bis(methylthio)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4474,,A -4474,CSc1nc2c([nH]1)c(=O)nc(SC)n2C,pK2,7.9,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(3H)-one, 2,8-bis(methylthio)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4474,,A -4475,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,pK1,10.02,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,"acetamide, N-(4-aminosulfonylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4475,,A -4476,Cc1ccc(C(=O)NP(=O)(O)O)cc1,pK1,2.04,30,"I=0.1(KCl), mixed constants -Solutions of monocyclohexyl ammonium salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-(4-methylbenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4476,,A -4476,Cc1ccc(C(=O)NP(=O)(O)O)cc1,pK2,6.20,30,"I=0.1(KCl), mixed constants -Solutions of monocyclohexyl ammonium salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-(4-methylbenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4476,,A -4477,CCOP(=O)(O)c1ccc([N+](=O)[O-])cc1,pK1,2.5,not_stated,mixed constant,E3d,Very uncertain,B175,,,Ethyl hydrogen 4-nitrophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4477,,A -4478,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,pK1,3.73,,,SOL,Uncertain,H44,,,"benzenearsonic acid, 3-acetylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4478,,A -4478,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,pK2,7.9,,,E3bg,Uncertain,H44,,,"benzenearsonic acid, 3-acetylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4478,,A -4478,CC(=O)Nc1cc([As](=O)(O)O)ccc1O,pK3,9.3,,,E3bg,Uncertain,H44,,,"benzenearsonic acid, 3-acetylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4478,,A -4479,O=P(O)(O)OCCOc1ccccc1Cl,pK2,6.58,20,I=0.02,E3bg,Approximate,P60,,,2-(2-Chlorophenoxy)ethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4479,,A -4480,O=P(O)(O)OCCOc1ccc(Cl)cc1,pK1,6.58,20,I=0.02,E3bg,Approximate,P60,,,2-(4-Chlorophenoxy)ethyl dihydrogen phosphate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4480,,A -4481,CC[n+]1ccccc1C=NO.[I-],pK1,8.1,not_stated,C=0.04,E3bg,Uncertain,V36,,,"1-Ethylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4481,,A -4483,Cc1ccc[n+](C)c1C=NO.[I-],pK1,8.4,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4483,,A -4484,Cc1cccc(C=NO)[n+]1C.[I-],pK1,8.1,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4484,,A -4485,Oc1cccc([SH2+])c1.[I-],pK1,7.67,not_stated,I=0.01,E3ag,Uncertain,O2,,,"phenylsulfonium iodide, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4485,,A -4486,Oc1ccc([SH2+])cc1.[I-],pK1,7.33,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenylsulfonium iodide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4486,,A -4486,Oc1ccc([SH2+])cc1.[I-],pK1,7.3,not_stated,I=0.01,E3ag,Uncertain,E20,,,"phenylsulfonium iodide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4486,,A -4487,COc1ccc[n+](C)c1C=NO.[I-],pK1,8.6,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4487,,A -4488,O=C1NC(=S)NC12CCCCC2,pK1,8.79,18+3,I=0.01,O5,Uncertain,E4,,,"1,3-Diazaspiro[4.5]decan-4-one, 2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4488,,A -4489,CCOP(=O)(O)c1ccc(N)cc1,pK1,3.9,not_stated,mixed constant,E3d,Very uncertain,B175,,,Ethyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4489,,A -4491,O=P(O)(O)OCCCc1ccccn1,pK1,5.6,25,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4491,,A -4491,O=P(O)(O)OCCCc1ccccn1,pK2,6.9,25,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4491,,A -4491,O=P(O)(O)OCCCc1ccccn1,pK1,5.09,80,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4491,,A -4491,O=P(O)(O)OCCCc1ccccn1,pK2,6.75,80,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4491,,A -4493,O=C(O)CSCCN(CC(=O)O)CC(=O)O,pK1,2.02,,"C=0.0005, I=0.1(KCl), mixed constants",E3bg,Uncertain,Y7,,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]",serjeant,serjeant4493,,A -4493,O=C(O)CSCCN(CC(=O)O)CC(=O)O,pK2,3.23,,"C=0.0005, I=0.1(KCl), mixed constants",E3bg,Uncertain,Y7,,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]",serjeant,serjeant4493,,A -4493,O=C(O)CSCCN(CC(=O)O)CC(=O)O,pK3,9.00,,"C=0.0005, I=0.1(KCl), mixed constants",E3bg,Uncertain,Y7,,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]",serjeant,serjeant4493,,A -4494,N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pK1,3.05,25,"I=0.15(KNO3), concentration constants",E3bg,Approximate,O25,,,"5-Azaoctanoic acid, 7-amino-4-carboxy-6-oxo-8-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-phosphono-L-seryl-L-glutamic acid,serjeant,serjeant4494,,A -4494,N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pK2,4.40,25,"I=0.15(KNO3), concentration constants",E3bg,Approximate,O25,,,"5-Azaoctanoic acid, 7-amino-4-carboxy-6-oxo-8-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-phosphono-L-seryl-L-glutamic acid,serjeant,serjeant4494,,A -4494,N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pK3,5.69,25,"I=0.15(KNO3), concentration constants",E3bg,Approximate,O25,,,"5-Azaoctanoic acid, 7-amino-4-carboxy-6-oxo-8-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-phosphono-L-seryl-L-glutamic acid,serjeant,serjeant4494,,A -4494,N[C@@H](COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,pK4,8.19,25,"I=0.15(KNO3), concentration constants",E3bg,Approximate,O25,,,"5-Azaoctanoic acid, 7-amino-4-carboxy-6-oxo-8-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-phosphono-L-seryl-L-glutamic acid,serjeant,serjeant4494,,A -4498,O=C(O)CN(CCN(CC(=O)O)CP(=O)(O)O)CP(=O)(O)O,pK1,1.5,25,"C=0.001, I=0.1(KCl), concentration constants, (pKa Uncert.)","E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid, 3,6-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-bis(methylphosphonic acid)-N,N'-diacetic acid; EDPA",serjeant,serjeant4498,,A -4498,O=C(O)CN(CCN(CC(=O)O)CP(=O)(O)O)CP(=O)(O)O,pK2,2.30,25,"C=0.001, I=0.1(KCl), concentration constants, (pKa Uncert.)","E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid, 3,6-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-bis(methylphosphonic acid)-N,N'-diacetic acid; EDPA",serjeant,serjeant4498,,A -4498,O=C(O)CN(CCN(CC(=O)O)CP(=O)(O)O)CP(=O)(O)O,pK3,4.65,25,"C=0.001, I=0.1(KCl), concentration constants, (pKa Uncert.)","E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid, 3,6-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-bis(methylphosphonic acid)-N,N'-diacetic acid; EDPA",serjeant,serjeant4498,,A -4498,O=C(O)CN(CCN(CC(=O)O)CP(=O)(O)O)CP(=O)(O)O,pK4,6.13,25,"C=0.001, I=0.1(KCl), concentration constants, (pKa Uncert.)","E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid, 3,6-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-bis(methylphosphonic acid)-N,N'-diacetic acid; EDPA",serjeant,serjeant4498,,A -4498,O=C(O)CN(CCN(CC(=O)O)CP(=O)(O)O)CP(=O)(O)O,pK5,8.36,25,"C=0.001, I=0.1(KCl), concentration constants, (pKa Uncert.)","E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid, 3,6-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-bis(methylphosphonic acid)-N,N'-diacetic acid; EDPA",serjeant,serjeant4498,,A -4498,O=C(O)CN(CCN(CC(=O)O)CP(=O)(O)O)CP(=O)(O)O,pK6,10.34,25,"C=0.001, I=0.1(KCl), concentration constants, (pKa Uncert.)","E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid, 3,6-bis(phosphonomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-bis(methylphosphonic acid)-N,N'-diacetic acid; EDPA",serjeant,serjeant4498,,A -4503,CC[N+](CC)(CC)CC(=O)NBr,pK1,6.6,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"N,N,N-Triethyl, 2-hydroxyamino-2-oxo-ethylammonium bromide-","['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,"Acetohydroxamic acid, 2-triethylammonio-, bromide",serjeant,serjeant4503,,A -4505,CCCCOP(=S)(S)OCCCC,pK1,1.83,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,"O,O-Dibutyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4505,,A -4506,CC(C)COP(=S)(S)OCC(C)C,pK1,1.79,20,"C=0.005, 7% ethanol",E3bg,Uncertain,"K5, K6",,,"O,O-Di-isobutyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4506,,A -4514,O=[N+]([O-])c1ccc(P(=O)(O)OCC(F)(F)F)cc1,pK1,2.5,not_stated,Mixed constant,E3d,Very uncertain,B175,,,"2,2,2-Trifluoroethyl hydrogen 4-nitrophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4514,,A -4516,O=C1CC(=O)c2ccccc21,pK1,7.2,18+2,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4516,,A -4516,O=C1CC(=O)c2ccccc21,pK1,7.41,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4516,,A -4517,O=C(O)C#Cc1ccccc1,pK1,2.23,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"propynoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4517,,A -4518,O=c1ccoc2cccc(O)c12,pK1,10.75,,,O,,M124,,,"4H-Benzopyran-4-one, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4518,,A -4519,O=C1c2ccccc2C(=O)C1(O)O,pK1,8.82,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"3-Indandione, 2,2-dihydroxy-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Ninhydrin,serjeant,serjeant4519,,A -4520,O=C(O)c1cccc(C(=O)O)c1C(=O)O,pK1,2.84,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hemimellitic acid,serjeant,serjeant4520,,A -4520,O=C(O)c1cccc(C(=O)O)c1C(=O)O,pK2,4.26,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hemimellitic acid,serjeant,serjeant4520,,A -4520,O=C(O)c1cccc(C(=O)O)c1C(=O)O,pK3,6.17,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Hemimellitic acid,serjeant,serjeant4520,,A -4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,pK1,2.64,25,I=0.1(KCl),E3bg,Uncertain,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Trimellitic acid,serjeant,serjeant4521,,A -4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,pK2,4.15,25 (assumed),I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Trimellitic acid,serjeant,serjeant4521,,A -4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,pK3,5.67,25 (assumed),I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Trimellitic acid,serjeant,serjeant4521,,A -4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,pK1,2.42,25 (assumed),I=0.1(KCl),E3bg,Uncertain,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Trimellitic acid,serjeant,serjeant4521,,A -4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,pK2,3.71,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Trimellitic acid,serjeant,serjeant4521,,A -4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,pK3,5.01,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Trimellitic acid,serjeant,serjeant4521,,A -4522,O=C(O)c1cccc(O)c(=O)c1C(=O)O,pK1,3.24,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4522,,A -4522,O=C(O)c1cccc(O)c(=O)c1C(=O)O,pK2,6.26,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4522,,A -4522,O=C(O)c1cccc(O)c(=O)c1C(=O)O,pK3,8.57,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4522,,A -4523,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O,pK1,1.86,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4523,,A -4523,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O,pK2,3.39,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4523,,A -4523,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O,pK3,5.30,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4523,,A -4524,O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1,pK1,2.77,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hydroxytrimesic acid,serjeant,serjeant4524,,A -4524,O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1,pK2,3.93,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hydroxytrimesic acid,serjeant,serjeant4524,,A -4524,O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1,pK3,4.88,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hydroxytrimesic acid,serjeant,serjeant4524,,A -4525,N#Cc1ccc2[nH]ccc2c1,pK1,15.24,25,C=0.0001,O7,Uncertain,T21,,,5-Indolecarbonitrile,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4525,,A -4525,N#Cc1ccc2[nH]ccc2c1,pK(NH),15.24,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,5-Indolecarbonitrile,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4525,,A -4526,Cc1cc2c(O)cccc2o1,pK1,9.31,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4526,,A -4527,Cc1coc2cccc(O)c12,pK1,9.65,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4527,,A -4528,O=C1CCc2cc(O)ccc21,pK1,7.53,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,M18,,,"1-Indanone, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4528,,A -4529,O=C1CCc2cccc(O)c21,pK1,8.43,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,M18,,,"1-Indanone, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4529,,A -4530,O=C(O)/C=C/c1ccccc1,pK(cis),3.93,25,,E3bg,Approximate,M10,,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Cinnamic acid,serjeant,serjeant4530,,A -4530,O=C(O)/C=C/c1ccccc1,pK(trans),4.5,25 (assumed),,E3bg,Approximate,M10,,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Cinnamic acid,serjeant,serjeant4530,,A -4530,O=C(O)/C=C/c1ccccc1,pK(trans),4.42,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Cinnamic acid,serjeant,serjeant4530,,A -4531,CC(=O)c1ccccc1C(=O)O,pK1,4.126,25,C=0.00022-0.00214,"C2, R1c",Reliable,B122,,,"benzoic acid, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4531,,A -4531,CC(=O)c1ccccc1C(=O)O,pK1,4.12,25,I=0.02,E3bg,Approximate,H18,,,"benzoic acid, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4531,,A -4532,CC(=O)c1cccc(C(=O)O)c1,pK1,3.827,25,C=0.00023-0.00146,"C2, R1c",Reliable,B122,,,"benzoic acid, 3-acetyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4532,,A -4533,CC(=O)c1ccc(C(=O)O)cc1,pK1,3.7,25,C=0.00017-0.00174,"C2, R1c",Reliable,B122,,,"benzoic acid, 4-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4533,,A -4534,CC(=O)c1cccc(=O)c(O)c1,pK1,5.41,,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 4-acetyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4534,,A -4536,O=C(O)/C=C/c1ccc(O)cc1,pK1,4.64,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,p-Coumaric acid,serjeant,serjeant4536,,A -4536,O=C(O)/C=C/c1ccc(O)cc1,pK2,9.45,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,p-Coumaric acid,serjeant,serjeant4536,,A -4538,O=C(O)Cc1ccccc(O)c1=O,pK1,4.52,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, (6-hydroxy-7-oxo-1,3,5-cycloheptatrien-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4538,,A -4538,O=C(O)Cc1ccccc(O)c1=O,pK2,8.77,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, (6-hydroxy-7-oxo-1,3,5-cycloheptatrien-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4538,,A -4539,Cc1ccc(C(=O)O)c(C(=O)O)c1,pK1,3.04,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,N6,,,"1,2-Benzenedicarboxylic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4539,,A -4539,Cc1ccc(C(=O)O)c(C(=O)O)c1,pK2,5.26,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,N6,,,"1,2-Benzenedicarboxylic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4539,,A -4540,CC(=O)Oc1ccccc1C(=O)O,pK1,3.38,25,"I=1.0(KCl), mixed constant",O5,Approximate,S4,,,"benzoic acid, 2-acetoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Aspirin,serjeant,serjeant4540,,A -4541,CC(=O)Oc1ccc(C(=O)O)cc1,pK1,3.92,25,"I=1.0(KCl), mixed constant",O5,Approximate,S4,,,"benzoic acid, 4-acetoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4541,,A -4542,O=C(O)c1ccc2c(c1)OCCO2,pK1,4.35,25,"C=0.003, 5% ethanol",E3bg,Uncertain,B190,,,"benzoic acid, 3,4-ethylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4542,,A -4543,O=C(O)C1=C(C(=O)O)C2C=CC1C2,pK1,1.32,25,C=0.05-0.09,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4543,,A -4543,O=C(O)C1=C(C(=O)O)C2C=CC1C2,pK2,7.77,25 (assumed),C=0.005-0.009,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4543,,A -4544,Cc1cccc(=O)c(O)c1C(=O)O,pK1,2.48,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,"G53, G54",,,"1,4,6-Cycloheptatriene-1-carboxylic acid, 2-hydroxy-7-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4544,,A -4544,Cc1cccc(=O)c(O)c1C(=O)O,pK2,7.45,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,"G53, G54",,,"1,4,6-Cycloheptatriene-1-carboxylic acid, 2-hydroxy-7-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4544,,A -4545,Cc1cccc(O)c(=O)c1C(=O)O,pK1,3.15,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-2-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4545,,A -4545,Cc1cccc(O)c(=O)c1C(=O)O,pK2,8.29,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-2-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4545,,A -4546,O=C(O)C(C(=O)O)c1ccccc1,pK1,2.52,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4546,,A -4546,O=C(O)C(C(=O)O)c1ccccc1,pK2,5.59,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4546,,A -4546,O=C(O)C(C(=O)O)c1ccccc1,pK1(D2O),3.02,25 (assumed),,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4546,,A -4546,O=C(O)C(C(=O)O)c1ccccc1,pK2(D2O),5.96,25 (assumed),,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4546,,A -4547,O=C(O)C=Cc1ccc(O)cc1O,pK1(cis),4.1,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"3-(2,4-dihydroxyphenyl) Propenoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4547,,A -4548,O=C(O)C=Cc1cc(O)ccc1O,pK1(cis),3.69,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"3-(2,5-dihydroxyphenyl) Propenoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4548,,A -4549,O=C(O)C=Cc1ccc(O)c(O)c1,pK1,4.62,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4549,,A -4549,O=C(O)C=Cc1ccc(O)c(O)c1,pK2,9.07,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4549,,A -4549,O=C(O)C=Cc1ccc(O)c(O)c1,pK1,4.49,25 (assumed),I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4549,,A -4549,O=C(O)C=Cc1ccc(O)c(O)c1,pK2,8.76,25 (assumed),I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4549,,A -4550,O=C(O)COc1ccccc1C(=O)O,pK1,2.51,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4550,,A -4550,O=C(O)COc1ccccc1C(=O)O,pK2,4.36,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4550,,A -4551,O=C(O)COC(=O)c1ccc(O)cc1,pK1,3.14,,,E,,C74,,,"acetic acid, 4-hydroxybenzoyloxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4551,,A -4553,CCOC(=O)c1cc(=O)cc(C(=O)O)o1,pK1,1.28,25,,C1,Approximate,S10,,,"4H-Pyran-2-carboxylic acid, 6-ethoxycarbonyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4553,,A -4554,Cc1c[nH]c2ccccc12,pK1,16.6,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"indole, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Skatole,serjeant,serjeant4554,,A -4555,C=CCc1ccccc1O,pK1,10.29,25,,O5,Approximate,O7,,,"phenol, 2-allyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4555,,A -4556,C=CCc1ccc(O)cc1,pK1,10.23,25,C=0.0003,O5,Approximate,B120,,,"phenol, 4-allyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4556,,A -4558,Cc1ccc(CC(=O)O)cc1,pK1,4.361,25,,"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4558,,A -4558,Cc1ccc(CC(=O)O)cc1,pK1,4.147,25,P=1000 (bar),"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4558,1000 (bar),A -4558,Cc1ccc(CC(=O)O)cc1,pK1,3.965,25,P=2000 (bar),"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4558,2000 (bar),A -4558,Cc1ccc(CC(=O)O)cc1,pK1,3.808,25,P=3000 (bar),"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4558,3000 (bar),A -4560,Cc1cc(C=O)cc(C)c1O,pK1,7.74,25,C=0.0017,E3bg,Approximate,F16,,,"benzaldehyde, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4560,,A -4561,Cc1cccc(C(=O)O)c1C,pK1,3.716,25,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4561,,A -4561,Cc1cccc(C(=O)O)c1C,pK1,3.8,25,I=0.004-0.007,E3bg,Approximate,L76,,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4561,,A -4561,Cc1cccc(C(=O)O)c1C,pK1,3.667,15,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4561,,A -4561,Cc1cccc(C(=O)O)c1C,pK1,3.678,20,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4561,,A -4561,Cc1cccc(C(=O)O)c1C,pK1,3.743,30,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4561,,A -4561,Cc1cccc(C(=O)O)c1C,pK1,3.755,35,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4561,,A -4561,Cc1cccc(C(=O)O)c1C,pK1,3.790,40,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4561,,A -4562,Cc1ccc(C(=O)O)c(C)c1,pK1,4.219,25,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4562,,A -4562,Cc1ccc(C(=O)O)c(C)c1,pK1,4.3,25,I=0.008,E3bg,Approximate,L76,,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4562,,A -4562,Cc1ccc(C(=O)O)c(C)c1,pK1,4.159,15,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4562,,A -4562,Cc1ccc(C(=O)O)c(C)c1,pK1,4.178,20,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4562,,A -4562,Cc1ccc(C(=O)O)c(C)c1,pK1,4.249,30,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4562,,A -4562,Cc1ccc(C(=O)O)c(C)c1,pK1,4.270,35,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4562,,A -4562,Cc1ccc(C(=O)O)c(C)c1,pK1,4.288,40,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4562,,A -4563,Cc1ccc(C)c(C(=O)O)c1,pK1,4.001,25,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4563,,A -4563,Cc1ccc(C)c(C(=O)O)c1,pK1,4.04,25,I=0.006,E3bg,Approximate,L76,,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4563,,A -4563,Cc1ccc(C)c(C(=O)O)c1,pK1,3.910,15,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4563,,A -4563,Cc1ccc(C)c(C(=O)O)c1,pK1,3.952,20,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4563,,A -4563,Cc1ccc(C)c(C(=O)O)c1,pK1,4.016,30,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4563,,A -4563,Cc1ccc(C)c(C(=O)O)c1,pK1,4.039,35,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4563,,A -4563,Cc1ccc(C)c(C(=O)O)c1,pK1,4.070,40,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4563,,A -4564,Cc1cccc(C)c1C(=O)O,pK1,3.354,25,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4564,,A -4564,Cc1cccc(C)c1C(=O)O,pK1,3.26,25,I=0.05,E3bg,Approximate,L76,,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4564,,A -4564,Cc1cccc(C)c1C(=O)O,pK1,3.242,15,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4564,,A -4564,Cc1cccc(C)c1C(=O)O,pK1,3.293,20,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4564,,A -4564,Cc1cccc(C)c1C(=O)O,pK1,3.423,30,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4564,,A -4564,Cc1cccc(C)c1C(=O)O,pK1,3.451,35,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4564,,A -4564,Cc1cccc(C)c1C(=O)O,pK1,3.466,40,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4564,,A -4565,Cc1ccc(C(=O)O)cc1C,pK1,4.50,25,I=0.005,E3bg,Approximate,L76,,,"benzoic acid, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4565,,A -4566,Cc1cc(C)cc(C(=O)O)c1,pK1,4.298,25,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4566,,A -4566,Cc1cc(C)cc(C(=O)O)c1,pK1,4.39,25,I=0.06,E3bg,Approximate,L76,,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4566,,A -4566,Cc1cc(C)cc(C(=O)O)c1,pK1,4.295,15,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4566,,A -4566,Cc1cc(C)cc(C(=O)O)c1,pK1,4.300,20,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4566,,A -4566,Cc1cc(C)cc(C(=O)O)c1,pK1,4.310,30,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4566,,A -4566,Cc1cc(C)cc(C(=O)O)c1,pK1,4.304,35,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4566,,A -4566,Cc1cc(C)cc(C(=O)O)c1,pK1,4.307,40,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4566,,A -4567,CCCCC#CC#CC(=O)O,pK1,1.89,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Nonadiynoic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4567,,A -4568,CC(C(=O)O)c1ccccc1,pK1,4.3,25,,E3bg,Uncertain,C57,,,"propanoic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4568,,A -4569,O=C(O)CCc1ccccc1,pK1,4.664,25,m=0.005-0.02,"E1cg, R4",Reliable,K30,,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4569,,A -4569,O=C(O)CCc1ccccc1,pK1,4.71,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4569,,A -4569,O=C(O)CCc1ccccc1,pK1,4.67,25,C=0.0008,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4569,,A -4569,O=C(O)CCc1ccccc1,pK1,4.708,25,C=0.01,E3bg,Approximate,P12,Values in mixed solvents are also given,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4569,,A -4570,COc1ccc(CC(=O)O)cc1,pK1,4.356,25,,"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4570,,A -4570,COc1ccc(CC(=O)O)cc1,pK1,4.146,25,P=1000 (bar),"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4570,1000 (bar),A -4570,COc1ccc(CC(=O)O)cc1,pK1,3.967,25,P=2000 (bar),"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4570,2000 (bar),A -4570,COc1ccc(CC(=O)O)cc1,pK1,3.811,25,P=3000 (bar),"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4570,3000 (bar),A -4572,COc1cc(C)cc(C=O)c1O,pK1,8.04,25,I=0.01,E3bg,Approximate,L43,,,"benzaldehyde, 2-hydroxy-3-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4572,,A -4573,Cc1ccc(C)c(C(=O)O)c1O,pK1,3.23,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4573,,A -4573,Cc1ccc(C)c(C(=O)O)c1O,pK2,12.32,25 (assumed),"I=0.1(KCl), mixed constants",O5,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4573,,A -4574,COc1c(C)cccc1C(=O)O,pK1,3.84,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-methoxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4574,,A -4575,COc1cc(C)ccc1C(=O)O,pK1,4.38,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4575,,A -4576,COc1ccc(C)cc1C(=O)O,pK1,4.20,20,Calculated value,,Uncertain,P24,,,"benzoic acid, 2-methoxy-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4576,,A -4577,COc1cccc(C)c1C(=O)O,pK1,3.46,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4577,,A -4578,COc1cccc(C(=O)O)c1C,pK1,3.72,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4578,,A -4579,COc1cc(C(=O)O)ccc1C,pK1,4.13,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4579,,A -4580,COc1ccc(C)c(C(=O)O)c1,pK1,3.84,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4580,,A -4581,COc1ccc(C(=O)O)c(C)c1,pK1,4.54,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4581,,A -4582,COc1ccc(C(=O)O)cc1C,pK1,4.35,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-methoxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4582,,A -4583,CCOC(=O)c1ccccc1O,pK1,10.34,1,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 2-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4583,,A -4583,CCOC(=O)c1ccccc1O,pK1,9.92,25,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 2-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4583,,A -4583,CCOC(=O)c1ccccc1O,pK1,9.65,45,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 2-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4583,,A -4584,CCOC(=O)c1cccc(O)c1,pK1,9.10,25,,O5,Approximate,C71,,,Ethyl 3-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4584,,A -4585,CCOC(=O)c1ccc(O)cc1,pK1,8.50,25,,O5,Approximate,C70,,,Ethyl 4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4585,,A -4585,CCOC(=O)c1ccc(O)cc1,pK1,8.44,1,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4585,,A -4585,CCOC(=O)c1ccc(O)cc1,pK1,8.34,25,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4585,,A -4586,O=C(O)CCc1ccccc1O,pK1,4.75,25,C=0.01,E3bg,Approximate,B114,,,"propanoic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4586,,A -4587,O=C(O)CCOc1ccccc1,pK1,4.32,25,C=0.01,E3bg,Approximate,B113,Values in mixed solvents are also given,,"propanoic acid, 3-phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4587,,A -4588,COc1ccccc1C(O)C(=O)O,pK1,3.64,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, 2-hydroxy-2-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4588,,A -4589,COc1ccc(C(O)C(=O)O)cc1,pK1,3.42,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-hydroxy-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4589,,A -4590,COc1cc(CC(=O)O)ccc1O,pK1,4.41,25,,C1,Approximate,N34,,,"acetic acid, 2-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Homovanillic acid,serjeant,serjeant4590,,A -4590,COc1cc(CC(=O)O)ccc1O,pK2,10.53,25,,"O5, R4",Approximate,N34,,,"acetic acid, 2-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Homovanillic acid,serjeant,serjeant4590,,A -4591,CCOc1ccc(C(=O)O)c(O)c1,pK1,3.20,25,"C=0.00016, I=0.01",O5,Approximate,D56,,,"benzoic acid, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4591,,A -4592,COc1cccc(C(=O)O)c1OC,pK1,3.98,25,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4592,,A -4592,COc1cccc(C(=O)O)c1OC,pK1,3.94,30,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4592,,A -4592,COc1cccc(C(=O)O)c1OC,pK1,3.90,40,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4592,,A -4592,COc1cccc(C(=O)O)c1OC,pK1,3.86,50,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4592,,A -4592,COc1cccc(C(=O)O)c1OC,pK1,3.86,60,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4592,,A -4593,COc1ccc(C(=O)O)c(OC)c1,pK1,4.36,25,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4593,,A -4593,COc1ccc(C(=O)O)c(OC)c1,pK1,4.32,30,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4593,,A -4593,COc1ccc(C(=O)O)c(OC)c1,pK1,4.28,40,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4593,,A -4593,COc1ccc(C(=O)O)c(OC)c1,pK1,4.26,50,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4593,,A -4593,COc1ccc(C(=O)O)c(OC)c1,pK1,4.24,60,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4593,,A -4594,COc1cccc(OC)c1C(=O)O,pK1,3.44,25,C=0.01,E3bg,Approximate,D17,,,"benzoic acid, 2,6-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4594,,A -4595,COc1ccc(C(=O)O)cc1OC,pK1,4.36,25,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4595,,A -4595,COc1ccc(C(=O)O)cc1OC,pK1,4.43,25,"C=0.003, 5% ethanol",E3bg,Uncertain,B190,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4595,,A -4595,COc1ccc(C(=O)O)cc1OC,pK1,4.34,30,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4595,,A -4595,COc1ccc(C(=O)O)cc1OC,pK1,4.30,40,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4595,,A -4595,COc1ccc(C(=O)O)cc1OC,pK1,4.28,50,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4595,,A -4595,COc1ccc(C(=O)O)cc1OC,pK1,4.25,60,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4595,,A -4596,COc1cc(OC)cc(C(=O)O)c1,pK1,3.97,25,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4596,,A -4596,COc1cc(OC)cc(C(=O)O)c1,pK1,3.95,30,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4596,,A -4596,COc1cc(OC)cc(C(=O)O)c1,pK1,3.92,40,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4596,,A -4596,COc1cc(OC)cc(C(=O)O)c1,pK1,3.90,50,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4596,,A -4596,COc1cc(OC)cc(C(=O)O)c1,pK1,3.87,60,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4596,,A -4597,O=C(O)C1=C(C(=O)O)C2CCC1C2,pK1,1.32,25,C=0.05-0.09,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4597,,A -4597,O=C(O)C1=C(C(=O)O)C2CCC1C2,pK2,8.00,25,C=0.005-0.009,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4597,,A -4598,O=C(O)C1C2C=CC(C2)C1C(=O)O,pK1(endo cis),4.20,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4598,,A -4598,O=C(O)C1C2C=CC(C2)C1C(=O)O,pK2(endo cis),7.10,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4598,,A -4598,O=C(O)C1C2C=CC(C2)C1C(=O)O,pK1(trans),3.97,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4598,,A -4598,O=C(O)C1C2C=CC(C2)C1C(=O)O,pK2(trans),5.65,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4598,,A -4599,CCOC(=O)c1ccc(O)c(O)c1,pK1,8.08,,,E and O,,H15,,,"Ethyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4599,,A -4599,CCOC(=O)c1ccc(O)c(O)c1,pK2,11.65,,,E and O,,H15,,,"Ethyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4599,,A -4600,COC(=O)c1cccc(OC)c1O,pK1,10.30,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 2-hydroxy-3-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4600,,A -4601,COC(=O)c1ccc(OC)cc1O,pK1,9.85,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 2-hydroxy-4-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4601,,A -4602,COC(=O)c1ccc(OC)c(O)c1,pK1,9.21,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 3-hydroxy-4-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4602,,A -4603,COC(=O)c1ccc(O)c(OC)c1,pK1,8.30,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 4-hydroxy-3-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4603,,A -4604,O=C(O)CCc1ccc(O)c(O)c1,pK1,4.56,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4604,,A -4604,O=C(O)CCc1ccc(O)c(O)c1,pK2,9.36,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4604,,A -4604,O=C(O)CCc1ccc(O)c(O)c1,pK3,11.6,30 (assumed),"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,A80,,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4604,,A -4605,COc1cc(C(=O)O)cc(OC)c1O,pK1,4.34,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Syringic acid,serjeant,serjeant4605,,A -4605,COc1cc(C(=O)O)cc(OC)c1O,pK2,9.49,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Syringic acid,serjeant,serjeant4605,,A -4605,COc1cc(C(=O)O)cc(OC)c1O,pK1,4.34,25,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Syringic acid,serjeant,serjeant4605,,A -4605,COc1cc(C(=O)O)cc(OC)c1O,pK1,4.28,35,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Syringic acid,serjeant,serjeant4605,,A -4605,COc1cc(C(=O)O)cc(OC)c1O,pK1,4.25,45,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Syringic acid,serjeant,serjeant4605,,A -4605,COc1cc(C(=O)O)cc(OC)c1O,pK1,4.32,55,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Syringic acid,serjeant,serjeant4605,,A -4605,COc1cc(C(=O)O)cc(OC)c1O,pK1,4.38,65,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Syringic acid,serjeant,serjeant4605,,A -4608,CC(C)c1ccccc1O,pK1,10.47,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,D31,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4608,,A -4608,CC(C)c1ccccc1O,pK1,10.49,20 (assumed),"I=0.1(KCl), mixed constant",O5,Approximate,D31,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4608,,A -4608,CC(C)c1ccccc1O,pK1,10.31,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4608,,A -4608,CC(C)c1ccccc1O,pK1,10.34,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4608,,A -4609,CC(C)c1cccc(O)c1,pK1,10.16,20,Extrapolated value,,Uncertain,D30,,,"phenol, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4609,,A -4610,CC(C)c1ccc(O)cc1,pK1,10.24,25,C=0.005,E3bg,Approximate,D31,,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4610,,A -4610,CC(C)c1ccc(O)cc1,pK1,10.26,25 (assumed),C=0.005,O5,Approximate,D31,,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4610,,A -4610,CC(C)c1ccc(O)cc1,pK1,10.04,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4610,,A -4611,CCCc1ccccc1O,pK1,10.47,25,Extrapolated value,O5,Approximate,O7,,,"phenol, 2-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4611,,A -4611,CCCc1ccccc1O,pK1,10.58,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4611,,A -4612,CCCc1ccc(O)cc1,pK1,10.34,20,Extrapolated value,,Uncertain,D30,,,"phenol, 4-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4612,,A -4613,Cc1cc(C)c(C)c(O)c1,pK1,10.67,25,,O5,Approximate,K40,,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4613,,A -4613,Cc1cc(C)c(C)c(O)c1,pK1,10.71,20,,O5,Approximate,D30,,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4613,,A -4613,Cc1cc(C)c(C)c(O)c1,pK1,10.69,20,,"O5, R4",,R22,,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4613,,A -4614,Cc1cc(C)c(O)cc1C,pK1,10.57,25,600,O5,Approximate,K40,,,"phenol, 2,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4614,,A -4615,Cc1cc(C)c(O)c(C)c1,pK1,10.86,25,C=0.0038,E3bg,Approximate,F16,,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4615,,A -4615,Cc1cc(C)c(O)c(C)c1,pK1,10.89,25,C=0.0038,O5,Approximate,K40,,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4615,,A -4615,Cc1cc(C)c(O)c(C)c1,pK1,10.99,20,C=0.0038,"O5, R4",,R22,,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4615,,A -4616,Cc1cc(O)cc(C)c1C,pK1,10.25,25,,O5,Approximate,K40,,,"phenol, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4616,,A -4616,Cc1cc(O)cc(C)c1C,pK1,10.51,20,,O5,Approximate,D30,,,"phenol, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4616,,A -4617,COc1cc(C)c(O)c(C)c1,pK1,10.84,25,C=0.0043,E3bg,Approximate,F16,,,"phenol, 4-methoxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4617,,A -4620,O=C(O)C12CCC(C(=O)O)(CC1)C2,pK1,4.197,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4620,,A -4620,O=C(O)C12CCC(C(=O)O)(CC1)C2,pK2,5.284,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4620,,A -4621,O=C(O)C1C2CCC(C2)C1C(=O)O,pK1(endo cis),3.98,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4621,,A -4621,O=C(O)C1C2CCC(C2)C1C(=O)O,pK2(endo cis),7.40,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4621,,A -4621,O=C(O)C1C2CCC(C2)C1C(=O)O,pK1(trans),4.02,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4621,,A -4621,O=C(O)C1C2CCC(C2)C1C(=O)O,pK2(trans),5.75,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4621,,A -4623,OCc1cc(CO)c(O)c(CO)c1,pK1,9.45,25,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4623,,A -4623,OCc1cc(CO)c(O)c(CO)c1,pK1,9.51,20,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4623,,A -4623,OCc1cc(CO)c(O)c(CO)c1,pK1,9.39,30,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4623,,A -4623,OCc1cc(CO)c(O)c(CO)c1,pK1,9.34,35,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4623,,A -4623,OCc1cc(CO)c(O)c(CO)c1,pK1,9.29,40,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4623,,A -4623,OCc1cc(CO)c(O)c(CO)c1,pK1,9.24,45,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4623,,A -4623,OCc1cc(CO)c(O)c(CO)c1,pK1,9.19,50,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4623,,A -4623,OCc1cc(CO)c(O)c(CO)c1,pK1,9.15,55,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4623,,A -4623,OCc1cc(CO)c(O)c(CO)c1,pK1,9.10,60,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4623,,A -4625,CC(C)c1ccccc1S,pK1,7.02,35,,O5,Approximate,F13,,,"benzenethiol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4625,,A -4626,O=C(O)C12CCC(CC1)CC2,pK1,5.084,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,Bicyclo[2.2.2]octane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4626,,A -4627,O=C(O)CCCC1CCCC1=O,pK1,4.86,20,C=0.001-0.002,E3bg,Approximate,I4,,,"butanoic acid, 4-(2-oxocyclopentyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4627,,A -4628,CC(=O)C1CC(C(=O)O)C1(C)C,pK1,4.63,25-30,C=0.001,E3bg,Uncertain,H52,,,"cyclobutanecarboxylic acid, 3-acetyl-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Pinononic acid,serjeant,serjeant4628,,A -4629,CCOC(=O)C1CCCCC1=O,pK1,10.94,25,I=0.2(KCl),E3bg,Uncertain,B57,,,Ethyl 2-oxo-cyclohexanecarboxylate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4629,,A -4630,CC1(C)C(CC(=O)O)CC1C(=O)O,pK1(dl),4.48,25-30,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Pinic acid,serjeant,serjeant4630,,A -4630,CC1(C)C(CC(=O)O)CC1C(=O)O,pK2(dl),5.47,25-30,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Pinic acid,serjeant,serjeant4630,,A -4630,CC1(C)C(CC(=O)O)CC1C(=O)O,pK1(d[-]),4.48,25-30 (assumed),C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Pinic acid,serjeant,serjeant4630,,A -4630,CC1(C)C(CC(=O)O)CC1C(=O)O,pK2(d[-]),5.48,25-30 (assumed),C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Pinic acid,serjeant,serjeant4630,,A -4631,O=C(O)C1CCCCCC1C(=O)O,pK1(cis),3.87,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4631,,A -4631,O=C(O)C1CCCCCC1C(=O)O,pK2(cis),7.60,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4631,,A -4631,O=C(O)C1CCCCCC1C(=O)O,pK1(trans),4.30,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4631,,A -4631,O=C(O)C1CCCCCC1C(=O)O,pK2(trans),6.18,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4631,,A -4632,COC(=O)C1CCC(C(=O)O)CC1,pK1(trans),4.66,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4632,,A -4633,CCC1(C(=O)O)CC1(CC)C(=O)O,pK1(cis),4.16,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4633,,A -4633,CCC1(C(=O)O)CC1(CC)C(=O)O,pK2(cis),6.58,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4633,,A -4633,CCC1(C(=O)O)CC1(CC)C(=O)O,pK1(trans),3.53,20 (assumed),,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4633,,A -4633,CCC1(C(=O)O)CC1(CC)C(=O)O,pK2(trans),5.03,20 (assumed),,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4633,,A -4634,CCOC(=O)C(=O)C(C)C(=O)OCC,pK1,7.03,,,E3d,,R51,,,Diethyl 2-methyl-3-oxobutanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4634,,A -4635,O=C(O)C(O)(C(=O)O)C1CCCCC1,pK1,2.62,,,,,G37,,,"propanedioic acid, 2-cyclohexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4635,,A -4635,O=C(O)C(O)(C(=O)O)C1CCCCC1,pK2,4.78,,,,,G37,,,"propanedioic acid, 2-cyclohexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4635,,A -4636,CCC(C)(C)C(=O)CC(C)=O,pK(mixed),9.26,25,"C=0.00005, 0.5-1.0% ethanol -Mixed pK for keto-enol mixture",O5,Approximate,C5,,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4636,,A -4636,CCC(C)(C)C(=O)CC(C)=O,pK(enol),8.85,25,Calculated from absorbance data,O5,Uncertain,C5,,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4636,,A -4636,CCC(C)(C)C(=O)CC(C)=O,pK(keto),9.05,25,Calculated from absorbance data,O5,Uncertain,C5,,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4636,,A -4637,CC(C)C(=O)CC(=O)C(C)C,pK1,9.82,20,"C=0.00002, I=0.11(NaClO4)",O5,Approximate,K49,,,"3,5-Heptanedione, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4637,,A -4637,CC(C)C(=O)CC(=O)C(C)C,pK1,9.86,20,C=0.01,E3bg/O5,Approximate,R52,,,"3,5-Heptanedione, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4637,,A -4638,CCCCCC(=O)CC(C)=O,pK1,9.20,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Nonanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4638,,A -4639,CCOC(=O)C(CC)(CC)C(=O)O,pK1,3.44,7,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4639,,A -4639,CCOC(=O)C(CC)(CC)C(=O)O,pK1,3.54,25,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4639,,A -4639,CCOC(=O)C(CC)(CC)C(=O)O,pK1,3.64,37,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4639,,A -4639,CCOC(=O)C(CC)(CC)C(=O)O,pK1,3.70,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4639,,A -4639,CCOC(=O)C(CC)(CC)C(=O)O,pK1(D2O),4.13,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4639,,A -4640,COC(=O)C(C)(C)C(C)(C)C(=O)O,pK1,4.98,25,,E3bg,Approximate,G22,,,"butanoic acid, 3-methoxycarbonyl-2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4640,,A -4640,COC(=O)C(C)(C)C(C)(C)C(=O)O,pK1(D2O),5.48,25 (assumed),,E3bg,Approximate,G22,,,"butanoic acid, 3-methoxycarbonyl-2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4640,,A -4641,O=C(O)CCCCCCCC(=O)O,pK1,4.55,20,C=0.005,"E3bg, R3a",Approximate,D43,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4641,,A -4641,O=C(O)CCCCCCCC(=O)O,pK2,5.5,20 (assumed),Values are also given in mixed solvents,"E3bg, R3a",Uncertain,D43,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4641,,A -4641,O=C(O)CCCCCCCC(=O)O,pK1,4.56,25,I=0.1(KNO3),E3bg,,N32,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4641,,A -4641,O=C(O)CCCCCCCC(=O)O,pK2,5.53,25,I=0.1(KNO3),E3bg,,N32,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4641,,A -4642,CCC(CC)(CC(=O)O)CC(=O)O,pK1,3.67,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4642,,A -4642,CCC(CC)(CC(=O)O)CC(=O)O,pK2,7.42,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4642,,A -4643,CC(C)C(C)(CC(=O)O)CC(=O)O,pK1,3.78,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4643,,A -4643,CC(C)C(C)(CC(=O)O)CC(=O)O,pK2,6.92,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4643,,A -4644,CCCCC(CC)(C(=O)O)C(=O)O,pK1,2.15,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,2-butyl-2-ethyl- Propanedioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4644,,A -4644,CCCCC(CC)(C(=O)O)C(=O)O,pK2,7.25,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,2-butyl-2-ethyl- Propanedioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4644,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.124,25,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK2,8.848,25,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.18,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK2,8.60,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.150,5,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.141,10,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.134,15,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.128,20,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.127,30,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.131,35,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.136,40,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK1,2.42,45,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK2,8.829,5,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK2,8.827,10,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK2,8.830,15,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK2,8.838,20,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,pK2,8.861,30,"I=0.01 -(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4645,,A -4646,CCCC(CCC)(C(=O)O)C(=O)O,pK1,1.82,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,P78,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4646,,A -4646,CCCC(CCC)(C(=O)O)C(=O)O,pK2,7.15,25 (assumed),"I=0.1(KNO3) -pk2 is extrapolated value at C=0",E3bg,Approximate,P78,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4646,,A -4646,CCCC(CCC)(C(=O)O)C(=O)O,pK1,1.86,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4646,,A -4646,CCCC(CCC)(C(=O)O)C(=O)O,pK2,7.18,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4646,,A -4646,CCCC(CCC)(C(=O)O)C(=O)O,pK1,2.15,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4646,,A -4646,CCCC(CCC)(C(=O)O)C(=O)O,pK2,7.34,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4646,,A -4647,CCCCCCC(O)(C(=O)O)C(=O)O,pK1,2.66,,,,,G37,,,"propanedioic acid, 2-hexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4647,,A -4647,CCCCCCC(O)(C(=O)O)C(=O)O,pK2,4.02,,,,,G37,,,"propanedioic acid, 2-hexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4647,,A -4648,O=C1c2ccccc2C(=O)C1[N+](=O)[O-],pK1,1.7,18+2,Mixed constant,O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4648,,A -4649,O=Nc1ccc(O)c2ncccc12,pK1,2.26,25,,E & O,,A83,,,"8-Quinolinol, 5-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4649,,A -4649,O=Nc1ccc(O)c2ncccc12,pK2,7.60,25,,E & O,,A83,,,"8-Quinolinol, 5-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4649,,A -4650,O=C(O)c1cnc2ccccc2n1,pK1,2.875,25,"C=0.005, mixed constant",E3bg,Approximate,G52,,,2-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4650,,A -4650,O=C(O)c1cnc2ccccc2n1,pK1,2.8,25,"C=0.01, I=0.1(NaClO4), mixed constant",E3bg,Approximate,D61,,,2-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4650,,A -4650,O=C(O)c1cnc2ccccc2n1,pK1,2.76,25,"C=0.01, I=0.1(NaClO4), mixed constant",SOL,Uncertain,D61,,,2-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4650,,A -4652,O=C(O)c1ccc2nccnc2c1,pK1,3.64,25,"C=0.005, mixed constant",E3bg,Approximate,G52,,,6-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4652,,A -4654,O=C(O)c1cc2cc([N+](=O)[O-])ccc2[nH]1,pK1(NH),14.91,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"2-Indolecarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4654,,A -4655,O=C1CCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21,pK1,1.94,25,I=0.1(NaClO4),O5,Approximate,M18,,,"1-Indanone, 7-hydroxy-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4655,,A -4656,O=Cc1c[nH]c2ccccc12,pK1(NH),12.36,25,C=0.0001,O7,Uncertain,T21,,,3-Indolecarbaldehyde,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4656,,A -4656,O=Cc1c[nH]c2ccccc12,pK1,12.36,25,"In aq. KOH, H_ scale -(Base value for scale)",O7,Uncertain,Y2,,,3-Indolecarbaldehyde,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4656,,A -4657,Oc1cccc2cccnc12,pK1,4.91,25,"C=0.002, I=0.5",E3bg,Approximate,T57,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxine,serjeant,serjeant4657,,A -4657,Oc1cccc2cccnc12,pK2,9.01,25,"C=0.002, I=0.5",E3bg,Approximate,T57,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxine,serjeant,serjeant4657,,A -4657,Oc1cccc2cccnc12,pK1,5.00,18+2,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxine,serjeant,serjeant4657,,A -4657,Oc1cccc2cccnc12,pK2,9.70,18+2,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxine,serjeant,serjeant4657,,A -4657,Oc1cccc2cccnc12,pK1,5.1,not_stated,Mixed constants,O5,Uncertain,F4,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxine,serjeant,serjeant4657,,A -4657,Oc1cccc2cccnc12,pK2,9.9,not_stated,Mixed constants,O5,Uncertain,F4,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Oxine,serjeant,serjeant4657,,A -4659,Cc1c(C#N)cccc1C(=O)O,pK1,3.16,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4659,,A -4660,Cc1ccc(C#N)cc1C(=O)O,pK1,3.31,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-cyano-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4660,,A -4661,Cc1cc(C#N)ccc1C(=O)O,pK1,3.14,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4661,,A -4662,O=C(O)c1cc2ccccc2[nH]1,pK1(NH),17.13,25,"In aq. KOH, scale",O7,Uncertain,Y2,,,2-Indolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4662,,A -4663,O=C(O)c1c[nH]c2ccccc12,pK1,3.87,25,"C=0.005, I=0.04-2.0",E3bg,Approximate,L74,,,3-Indolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4663,,A -4663,O=C(O)c1c[nH]c2ccccc12,pK2(NH),15.59,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,3-Indolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4663,,A -4664,O=C(O)c1ccc2[nH]ccc2c1,pK1(NH),16.92,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,5-Indolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4664,,A -4665,O=c1cc(-c2ccccc2)[nH]o1,pK1,4.01,20,,O5,Approximate,B110,,,"isoxazol-5(2H)-one, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4665,,A -4667,O=C(O)c1cn(-c2ccccc2)nn1,pK1,2.88,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4667,,A -4668,O=C(O)C=C(Cl)c1ccccc1,pK(trans),3.55,25,C=0.01,E3bg,Approximate,L17,,,"propenoic acid, 3-chloro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4668,,A -4668,O=C(O)C=C(Cl)c1ccccc1,pK(cis),3.57,25 (assumed),C=0.01,E3bg,Approximate,L17,,,"propenoic acid, 3-chloro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4668,,A -4669,O=C(O)C=Cc1ccccc1Br,pK(trans),4.23,25,C=0.01,E3bg,Approximate,B114,,,"propenoic acid, 3-(2-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4669,,A -4670,O=C(O)C=Cc1ccccc1F,pK(trans),4.28,25,C=0.01,E3bg,Approximate,B114,,,"propenoic acid, 3-(2-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4670,,A -4672,N#Cc1ccc(OCC(=O)O)cc1,pK1,2.87,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-cyanophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4672,,A -4673,O=C(O)C=Cc1cc(Br)ccc1O,pK1(cis),3.62,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(5-bromo-2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4673,,A -4674,O=C(O)c1cccc(C=C[N+](=O)[O-])c1,pK1,3.87,25,"C=0.0006-0.0020, mixed constant",E3bg,Approximate,S115,,,"benzoic acid, 3-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4674,,A -4675,O=C(O)c1ccc(C=C[N+](=O)[O-])cc1,pK1,3.94,25,"C=0.0006, mixed constant",E3bg,Approximate,S115,,,"benzoic acid, 4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4675,,A -4676,O=C1CCc2c([N+](=O)[O-])ccc(O)c21,pK1,5.27,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,M18,,,"1-Indanone, 7-hydroxy-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4676,,A -4677,O=C1CCc2ccc([N+](=O)[O-])c(O)c21,pK1,5.31,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,N18,,,"1-Indanone, 7-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4677,,A -4678,N#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1,pK1,3.88,20,,O5,Approximate,T58a,,,"benzenecarbonitrile, 3-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4678,,A -4679,O=C(O)COC(=O)c1ccc(Cl)cc1,pK1,3.00,,,E,,C74,,,"acetic acid, 2-(4-chlorobenzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4679,,A -4680,O=C(O)C=Cc1cc([N+](=O)[O-])ccc1O,pK(cis),3.54,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(2-hydroxy-5-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4680,,A -4681,O=C(O)COC(=O)c1ccc([N+](=O)[O-])cc1,pK1,2.93,,,E,,C74,,,"acetic acid, 2-(4-nitrobenzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4681,,A -4683,O=C1C=NN(c2ccccc2)C1,pK1,9.05,20,Extrapolated from values in ethanol water,E3bg,Uncertain,T1,,,"2-Pyrazolin-4-one, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4683,,A -4684,O=C1CC=NN1c1ccccc1,pK1,6.56,20,C=0.0025,E3bg,Approximate,T1,,,"2-Pyrazolin-5-one, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4684,,A -4685,Cc1csc2ccc(O)cc12,pK1,9.94,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-5-ol, 3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4685,,A -4686,Cc1csc2cc(O)ccc12,pK1,9.70,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-6-ol, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4686,,A -4687,Cc1csc2c(O)cccc12,pK1,8.72,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-7-ol, 3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4687,,A -4688,Cn1c(=O)[nH]c(=O)c2ccccc21,pK1,9.85,25,C=0.001,E3bg,Approximate,G62,,,"quinazoline-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4688,,A -4689,Cn1c(=O)[nH]c2ccccc2c1=O,pK1,10.6,25,C=0.001,E3bg,Uncertain,G2,,,"quinazoline-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4689,,A -4690,CCOC(=O)c1nc2cnc[nH]c-2nc1=O,pK1,5.53,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"Ethyl 1,7-dihydro-7-oxo-6-pteridinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"6-Pteridinecarboxylic acid ethyl ester, 1,7-dihydro-7-oxo",serjeant,serjeant4690,,A -4691,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,pK1,2.86,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"propanoic acid, 2-(2,4-dichlorophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4691,,A -4692,O=C(O)CCOc1ccc(Cl)cc1Cl,pK1,4.42,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"propanoic acid, 3-(2,4-dichlorophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4692,,A -4696,Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O,pK1,2.1,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3-dimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4696,,A -4696,Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O,pK2,6.30,20 (assumed),,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3-dimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4696,,A -4697,Cc1c(C([N+](=O)[O-])[N+](=O)[O-])cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],pK1,0.46,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2,4-dimethyl-3,5-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4697,,A -4697a,Cc1cc(C#N)cc(C)c1O,pK1,8.19,25,C=0.0006,E3bg,Approximate,F16,,,"benzenecarbonitrile, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4697a,,A -4697b,OCc1c[nH]c2ccccc12,pK1(NH),16.50,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,"methanol, indol-3-yl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4697b,,A -4698,Cc1ccc(C(O)C(F)(F)F)cc1,pK1,12.04,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 2,2,2-trifluoro-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4698,,A -4699,CC(=NO)C(=O)c1ccccc1,pK1,9.31,25,C=0.0025,"E3bg, R4",Approximate,M40,,,"1-Propanone, 2-hydroxyimino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4699,,A -4699,CC(=NO)C(=O)c1ccccc1,pK1,9.10,25 (assumed),"I=0.1 (KCl), concentration constant","E3bg, R4",Approximate,M40,,,"1-Propanone, 2-hydroxyimino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4699,,A -4700,COc1nc(NC(C)=O)nc2nccnc12,pK1,1.95,20,,O5,Uncertain,P52,,,"acetamide, N-(4-methoxy-2-pteridinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4700,,A -4701,O=C(O)CCc1ccc(Cl)cc1,pK1,4.66,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4701,,A -4702,O=C(O)CCc1ccccc1Br,pK1,4.58,25,C=0.01,E3bg,Approximate,B114,,,"propanoic acid, 3-(2-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4702,,A -4703,O=C(O)CCc1ccccc1F,pK1,4.60,25,C=0.01,E3bg,Approximate,B114,,,"propanoic acid, 3-(2-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4703,,A -4705,O=C(O)CNC(=O)c1ccccc1,pK1,3.59,40,I=0.3 (KCl),E3bg,Approximate,S84,,,"acetic acid, 2-(benzoylamino)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Glycine, N-benzoyl",serjeant,serjeant4705,,A -4707,CC(=O)Nc1ccccc1C(=O)O,pK1,3.61,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P25, P24",,,"benzoic acid, 2-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4707,,A -4708,CC(=O)Nc1cccc(C(=O)O)c1,pK1,4.03,25,C=0.001,E3bg,Approximate,B155,,,"benzoic acid, 3-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4708,,A -4709,Nc1ccc(O)c(C=CC(=O)O)c1,pK(cis),3.49,30,Estimated value of mixed constant,,Uncertain,H36,,,"propenoic acid, 3-(3-amino-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4709,,A -4710,CCNc1ncc2nc(C(=O)O)c(=O)nc-2[nH]1,pK1,3.00,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-ethylamino-1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4710,,A -4710,CCNc1ncc2nc(C(=O)O)c(=O)nc-2[nH]1,pK2,5.89,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-ethylamino-1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4710,,A -4711,Cc1cc(Cl)ccc1OCC(=O)O,pK1,3.107,25,C=0.0005-0.0026,"C2, R1c",Reliable,M58,,,"acetic acid, 2-(4-chloro-2-methylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4711,,A -4712,O=C1CCc2ccccc2I(O)O1,pK1,7.37,23+3,Mixed constant,O5,Very uncertain,W42,,,"1,2-Benziodoxepin-3(1H)-one, 4,5-dihydro-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4712,,A -4713,O=C(O)CNC(=O)c1ccccc1O,pK1,3.41,25,I=0.1(NaClO4),E3bg,Approximate,P8,,,"acetic acid, 2-(2-hydroxybenzoylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4713,,A -4714,CC(=O)Nc1ccc(C(=O)O)c(O)c1,pK1,2.85,,,O5,,L56,,,"benzoic acid, 4-acetylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4714,,A -4715,COc1cc(C=C[N+](=O)[O-])ccc1O,pK1,7.03,25,Extrapolated from data obtained in ethanol-water,E3bg,Uncertain,L50,,,"phenol, 2-methoxy-4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4715,,A -4716,O=C(O)CCc1cccc([N+](=O)[O-])c1,pK1,4.53,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4716,,A -4717,O=C(O)CCc1ccc([N+](=O)[O-])cc1,pK1,4.54,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4717,,A -4719,Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O,pK1,2.78,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4719,,A -4719,Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O,pK2,8.54,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4719,,A -4720,CCOC(=O)c1ccc([N+](=O)[O-])c(O)c1,pK1,6.11,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,Ethyl 3-hydroxy-4-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4720,,A -4721,CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1,pK1,5.44,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,Ethyl 4-hydroxy-3-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4721,,A -4722,Cc1cc(C)c([N+](=O)[O-])cc1C([N+](=O)[O-])[N+](=O)[O-],pK1,0.91,20,C=0.0001 (Ho in solutions),O6,Uncertain,T58,,,"methane, (2,4-dimethyl-5-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4722,,A -4723,CCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,3.3,not_stated,Mixed constant,E3bg,Uncertain,M100,,,"phenol, 3-ethyl-5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4723,,A -4724,CC(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,3.4,not_stated,Mixed constant,E3bg,Uncertain,M100,,,"phenol, 3-isopropyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4724,,A -4725,Cn1c(-c2ccccc2)n[nH]c1=S,pK1,7.66,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,2,4-Triazole-3(2H)-thione, 4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4725,,A -4726,Cc1nc2cnc(=O)n(C)c2nc1C,pK1,11.74,20,C=0.005,E3bg,Uncertain,B128,,,"pteridin-2(1H)-one, 1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4726,,A -4727,Cc1nc2[nH]c(=O)nc(C)c2nc1C,pK1,8.5,20,"""Anhydrous"" species",E3bg,Uncertain,I5,,,"pteridin-2(1H)-one, 4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4727,,A -4727,Cc1nc2[nH]c(=O)nc(C)c2nc1C,pK1,8.65,20,"Equilibrium pK, partial covalent hydration",E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4727,,A -4727,Cc1nc2[nH]c(=O)nc(C)c2nc1C,pK1,11.5,20,Covalently hydrated species,E3bg,Uncertain,I5,,,"pteridin-2(1H)-one, 4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4727,,A -4728,N#CC1C(=O)NC(=O)C12CCCC2,pK(NH),7.28,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"2-Azaspiro[4,4]nonane-4-carbonitrile, 1,3-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4728,,A -4729,CC(=O)CC(=O)Nc1ccccn1,pK1,9.72,25,,"E3bg, R4",Approximate,H19,,,"butanamide, 3-oxo-N-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4729,,A -4730,Cc1nc2c(=O)[nH]c(=O)n(C)c2nc1C,pK1,9.06,20,C=0.0033,E3bg,Approximate,B135,,,"pteridine-2,4(1H,3H)-dione, 1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4730,,A -4731,Cc1nc2c(=O)[nH]c(=O)nc-2n(C)c1C,pK1,9.83,20,C=0.0025,E3bg,Approximate,B135,,,"pteridine-2,4(3H,8H)-dione, 6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4731,,A -4732,CC(=O)CC1NC(=O)Nc2nccnc21,pK1,12.38,20,C=0.0002 in 0.01M buffer,O5,Approximate,A27,,,"pteridin-2(1H)-one, 4-acetonyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4732,,A -4733,COc1ncc2nc(C)c(=O)n(C)c2n1,pK1,13.00,20,C=0.00004,O5,Uncertain,J4,,,"pteridin-7(8H)-one, 2-methoxy-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4733,,A -4741,Cc1ccccc1[Se]CC(=O)O,pK1,3.76,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4741,,A -4742,Cc1cccc([Se]CC(=O)O)c1,pK1,3.78,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4742,,A -4743,Cc1ccc([Se]CC(=O)O)cc1,pK1,3.83,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4743,,A -4746,CN1CC(O)C2=CC(=NO)C(=O)C=C21,pK(NOH),8.6,20,"C=0.005, mixed constant",E3d,Uncertain,R20,,,"6-Indolinone, 5,6-dihydro-3-hydroxy-5-hydroxyimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4746,,A -4747,Cc1c(C#N)c(O)nc(O)c1CCO,pK1,-1.95,20,C=0.0001,O6,Uncertain,S100,,,"3-Pyridinecarbonitrile, 2,6-dihydroxy-5-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4747,,A -4747,Cc1c(C#N)c(O)nc(O)c1CCO,pK2,1.16,20,"C=0.0001, I=0.01",O5,Approximate,S100,,,"3-Pyridinecarbonitrile, 2,6-dihydroxy-5-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4747,,A -4747,Cc1c(C#N)c(O)nc(O)c1CCO,pK3,13.89,20,"C=0.0001, I=0.01",O5,Approximate,S100,,,"3-Pyridinecarbonitrile, 2,6-dihydroxy-5-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4747,,A -4749,Cc1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C,pK1,6.70,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,3,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4749,,A -4750,CCn1c(=O)c(C)nc2c(=O)[nH]c(=O)[nH]c21,pK1,4.39,20,,E3bg,Approximate,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4750,,A -4750,CCn1c(=O)c(C)nc2c(=O)[nH]c(=O)[nH]c21,pK1,13.4,20 (assumed),,O7,Uncertain,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4750,,A -4751,Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O,pK1,3.80,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4751,,A -4752,Cc1nc2c(=O)n(C)c(=O)[nH]c2n(C)c1=O,pK1,4.22,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4752,,A -4756,Cc1cccc(S(=O)CC(=O)O)c1,pK1,2.756,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(m-tolyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4756,,A -4757,Cc1ccc(S(=O)CC(=O)O)cc1,pK1,2.740,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(p-tolyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4757,,A -4758,COc1ccccc1[Se]CC(=O)O,pK1,3.87,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4758,,A -4759,COc1cccc([Se]CC(=O)O)c1,pK1,3.73,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4759,,A -4760,COc1ccc([Se]CC(=O)O)cc1,pK1,3.86,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4760,,A -4761,CCOc1nc2c(c(C(=O)O)n1)NC(=O)CN2,pK1,0.81,20,"C=0.004, mixed constants;",O6,Uncertain,C59,pK assignment discussed,,"4-Pteridinecarboxylic acid, 2-ethoxy-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4761,,A -4761,CCOc1nc2c(c(C(=O)O)n1)NC(=O)CN2,pK1,5.31,20 (assumed),"C=0.004, mixed constants;",E3bg,Approximate,C59,pK assignment discussed,,"4-Pteridinecarboxylic acid, 2-ethoxy-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4761,,A -4761,CCOc1nc2c(c(C(=O)O)n1)NC(=O)CN2,pK1,12.83,20 (assumed),"C=0.004, mixed constants;",O7,Uncertain,C59,pK assignment discussed,,"4-Pteridinecarboxylic acid, 2-ethoxy-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4761,,A -4763,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O,pK1,4.00,20,,E3bg,Approximate,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4763,,A -4763,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O,pK1,13.1,20 (assumed),,O6,Uncertain,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4763,,A -4764,COc1ccc(S(=O)CC(=O)O)cc1,pK1,2.754,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methoxyphenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4764,,A -4765,Cc1cccc(S(=O)(=O)CC(=O)O)c1,pK1,2.567,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(m-tolyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4765,,A -4766,Cc1ccc(S(=O)(=O)CC(=O)O)cc1,pK1,2.542,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(p-tolyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4766,,A -4767,O=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-],pK1,3.44,20,,O5,Approximate,T58a,,,"ethane, 1-benzyloxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4767,,A -4768,CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,pK1,4.536,25,C=0.0001,O5a,Approximate,R30,,,"phenol, 2-isopropyl-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4768,,A -4769,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,pK2,6.8,not_stated,"C=0.00025, I=0.9",O5,Uncertain,R24,,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,3-Nitrotyrosine,serjeant,serjeant4769,,A -4769,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,pK2,6.8,not_stated,I=1.0,O5,Uncertain,M42,,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,3-Nitrotyrosine,serjeant,serjeant4769,,A -4769,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,pK2,7.5,not_stated (assumed),value in 8M urea,O5,Uncertain,M42,,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,3-Nitrotyrosine,serjeant,serjeant4769,,A -4770,CS(=O)(=O)c1ccc(OCC(=O)O)cc1,pK1,2.85,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-mesylphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4770,,A -4771,COc1cccc(S(=O)(=O)CC(=O)O)c1,pK1,2.588,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-methoxyphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4771,,A -4772,COc1ccc(S(=O)(=O)CC(=O)O)cc1,pK1,2.602,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methoxyphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4772,,A -4773,Cc1nc2cnc(=S)nc-2n(C)c1C,pK1,8.80,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2(8H)-thione, 6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4773,,A -4774,CCN=Cc1ccccc1O,pK(OH),11.8,25,,O5,Uncertain,G44,,,"phenol, 2-ethyliminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4774,,A -4775,CC(=O)N(C)c1ccccc1O,pK1,8.6,25+0.5,,E,Uncertain,V13,,,"acetamide, N-(2-hydroxyphenyl)-N-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4775,,A -4776,NCc1cccc(CC(=O)O)c1,pK1,3.83,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(3-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4776,,A -4777,NCc1ccc(CC(=O)O)cc1,pK1,3.88,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4777,,A -4778,CN(C)c1ccccc1C(=O)O,pK1,8.51,25,"I=0.105, mixed constant",E3bg,Approximate,H20,,,"benzoic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4778,,A -4779,N#CC12CCC(C(=O)O)(CC1)C2,pK1,4.227,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4779,,A -4780,N[C@@H](Cc1ccccc1)C(=O)O,pK1,9.02,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"propanoic acid, 2-amino-3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Phenylalanine,serjeant,serjeant4780,,A -4781,Nc1nc2c(c(C(=O)O)n1)CCCC2,pK1,0.61,20,"C=0.000035, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4781,,A -4781,Nc1nc2c(c(C(=O)O)n1)CCCC2,pK2,4.72,20,"C=0.000035, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4781,,A -4782,C[S+](C)c1cccc(C(=O)O)c1,pK1,3.20,25,(cation) Anion=p-toluene sulfonate,E3ag,Approximate,B103,,,"benzoic acid, 3-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4782,,A -4783,C[S+](C)c1ccc(C(=O)O)cc1,pK1,3.30,25,(cation) Anion=p-toluene sulfonate,E3ag,Approximate,B103,,,"benzoic acid, 4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4783,,A -4784,CCOc1cc(N)ccc1C(=O)O,pK1,5.32,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 4-amino-2-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4784,,A -4786,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pK1,2.25,25,"I=0.1(KCl), mixed constant",O5,Uncertain,S54,,,"propanoic acid, 2-amino-3-(p-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Tyrosine,serjeant,serjeant4786,,A -4786,N[C@@H](Cc1ccc(O)cc1)C(=O)O,pK2,10.07,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"propanoic acid, 2-amino-3-(p-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Tyrosine,serjeant,serjeant4786,,A -4787,C=CCn1c(=O)[nH]c(=O)n(CC=C)c1=O,pK1,7.21,,Conditions not stated,,Uncertain,A73,,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,5-diallyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4787,,A -4788,CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2,pK1,0.57,20,"C=0.002, mixed constants;",O6,Uncertain,C59,,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4788,,A -4788,CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2,pK1,7.31,,"C=0.002, mixed constants;",E3bg,Uncertain,C59,,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4788,,A -4788,CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2,pK1,>13,,"C=0.002, mixed constants;",O7,Uncertain,C59,,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4788,,A -4789,CCNc1ncc2c(n1)NC(=O)C(C(=O)O)N2,pK1,7.16,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-ethylamino-5,6,7,8-tetrahydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4789,,A -4790,CC1(C)C(=O)NC(=O)C12CCC(=O)O2,pK1,7.9,,Conditions not stated,E3bg,Uncertain,C62,,,"1-Oxa-7-azaspiro[4.4]nonane-2,6,8-trione, 9,9-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4790,,A -4791,O=C(O)CN(CC(=O)O)Cc1ccco1,pK1,2.17,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I111,,,"3-Azapentanedioic acid, 3-furfuryl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-furfuryl",serjeant,serjeant4791,,A -4791,O=C(O)CN(CC(=O)O)Cc1ccco1,pK2,8.41,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I111,,,"3-Azapentanedioic acid, 3-furfuryl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-furfuryl",serjeant,serjeant4791,,A -4792,COP(=O)(OC)c1cccc(C(=O)O)c1,pK1,3.74,25,Conditions not stated,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 3-dimethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4792,,A -4793,COP(=O)(OC)c1ccc(C(=O)O)cc1,pK1,3.61,25,Conditions not stated,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 4-dimethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4793,,A -4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,pK1,1.85,20,I=0.1((CH3)4N.NO3) titration with (CH3)4NOH,E,,F38,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,serjeant4794,,A -4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,pK2,2.67,20,I=0.1((CH3)4N.NO3) titration with (CH3)4NOH,E,,F38,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,serjeant4794,,A -4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,pK3,9.81,20,I=0.1((CH3)4N.NO3) titration with (CH3)4NOH,E,,F38,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,serjeant4794,,A -4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,pK2,2.67,20 (assumed),I=0.11(CH3)4N.NO3),E3bg,Approximate,I9,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,serjeant4794,,A -4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,pK3,9.81,20 (assumed),I=0.11(CH3)4N.NO3),E3bg,Approximate,I9,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,serjeant4794,,A -4795,Sc1cccc2c1NCCC2,pK1,3.38,,Microscopic constants also given,,,S123,,,"8-Quinolinethiol, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4795,,A -4795,Sc1cccc2c1NCCC2,pK2,6.63,,Microscopic constants also given,,,S123,,,"8-Quinolinethiol, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4795,,A -4797,CC(O)(C(=N)N)c1ccccc1,pK1,10.96,25,"Decomposition I=0.1 (KCl) occurs; results obtained from extrapolation, to zero time",E3ag,Uncertain,G34,,,"propanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Atrolactamidine,serjeant,serjeant4797,,A -4797,CC(O)(C(=N)N)c1ccccc1,pK2,12.72,25,"Decomposition I=0.1 (KCl) occurs; results obtained from extrapolation, to zero time",E3ag,Uncertain,G34,,,"propanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Atrolactamidine,serjeant,serjeant4797,,A -4799,CN(C)c1ccccc1C(=O)NO,pK1,9.05,30,,E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4799,,A -4801,O=c1[nH]cc(C2CCCC2O)c(=O)[nH]1,pK1,9.7,,Conditions not stated,O5,Uncertain,F20,,,"pyrimidine-2,4(1H,3H)-dione, 5-(2-hydroxycyclopentanyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4801,,A -4803a,Cc1cc(O)cc(C)c1S(C)(=O)=O,pK1,8.13,25,,,Uncertain,C76,,,"phenol, 4-mesyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4803a,,A -4804,COC(=O)C1=CN(C)C(=O)NC1CC(=O)O,pK1,4.4,,Conditions not stated,,Uncertain,S136,,,"acetic acid, 2-(1,2,3,4-tetrahydro-5-methoxycarbonyl-1-methyl-2-oxopyrimidin-4-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4804,,A -4805,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,pK1,3.6,20,"C=0.002, mixed constants;",E3bg,Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-4-carboxy-2-ethoxypyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4805,,A -4805,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,pK1,7.33,20 (assumed),"C=0.002, mixed constants;",E3bg,Approximate,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-4-carboxy-2-ethoxypyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4805,,A -4806,O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK3,9.6,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AF,"['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribopyranosyl)-",serjeant,serjeant4806,,A -4806,O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK4,>13,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AF,"['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribopyranosyl)-",serjeant,serjeant4806,,A -4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK1,9.10,not_stated,I=0.05,O5,Uncertain,D53,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2.0,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,serjeant4809,,A -4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK2,12.5,not_stated,I=0.05,O5,Uncertain,D53,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2.0,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,serjeant4809,,A -4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK1,8.97,30,I=0.05,O5,Approximate,O5,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2.0,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,serjeant4809,,A -4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK1,9.0,,Conditions not stated,E3bg,Uncertain,C27,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2.0,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,serjeant4809,,A -4810,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK1,9.2,20,I=1.0(NaNO3),E3bg,Approximate,F19,,,Uridine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidine-2,4(1H,3H)-dione, 1-(β-D-ribofuranosyl)-",serjeant,serjeant4810,,A -4810,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,pK1,9.25,25,titrant (CH3)4NOH,E3bg,Approximate,J16,,,Uridine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidine-2,4(1H,3H)-dione, 1-(β-D-ribofuranosyl)-",serjeant,serjeant4810,,A -4811,Cc1nc(=S)c2c([nH]1)CCCC2,pK1,2.35,20,"C<0.001, I=0.01, mixed constant",O5,Uncertain,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4811,,A -4811,Cc1nc(=S)c2c([nH]1)CCCC2,pK2,8.91,20 (assumed),"C<0.001, I=0.01, mixed constant",O5,Approximate,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4811,,A -4812,NCCCc1ccccc1O,pK1(OH),9.51,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-(3-aminopropyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4812,,A -4813,CN(C)Cc1ccccc1O,pK1(OH),8.62,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E19,,,"phenol, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4813,,A -4813,CN(C)Cc1ccccc1O,pK1,8.53,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4813,,A -4814,CN(C)Cc1cccc(O)c1,pK1(OH),8.88,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4814,,A -4815,CN(C)Cc1ccc(O)cc1,pK1(OH),8.83,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4815,,A -4816,CN(C)c1ccc(C(=O)NN)cc1,pK1(NH),13.03,25,Mixed constant (?),O5,Uncertain,"T43, T44",,,"benzohydrazide, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4816,,A -4817,CCN(O)N=Nc1ccc(C)cc1,pK1,12.67,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-ethyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4817,,A -4818,CCCN(O)N=Nc1ccccc1,pK1,12.39,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4818,,A -4819,CN(C)Cc1cccc(O)c1O,pK1,8.01,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4819,,A -4820,O=C(O)C#CCN1CCCCC1,pK1,1.78,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4820,,A -4820,O=C(O)C#CCN1CCCCC1,pK2,8.03,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4820,,A -4821,CCN(O)N=Nc1ccc(OC)cc1,pK1,12.85,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-ethyl-1-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4821,,A -4822,Nc1nc(=O)[nH]cc1C1CCCC1O,pK1,4.49,,Conditions not stated,O5,Uncertain,F20,,,"pyrimidin-2(1H)-one, 4-amino-5-(2'-hydroxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4822,,A -4823,NC1=NC2=C(CCCC2)C(C(=O)O)N1,pK1,2.71,20,"C=0.0001, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-3,4,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4823,,A -4823,NC1=NC2=C(CCCC2)C(C(=O)O)N1,pK2,12.22,20,"C=0.0001, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-3,4,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4823,,A -4824,O=C(O)C12CCC(Br)(CC1)CC2,pK1,4.619,25,,"E3bg, D4",Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4824,,A -4825,CN(C)Cc1cc(O)c(O)c(O)c1,pK1,8.26,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2,3-Benzenetriol, 5-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4825,,A -4826,CNC[C@H](O)c1ccc(O)c(O)c1,pK1([-]isomer),2.75,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Adrenaline,serjeant,serjeant4826,,A -4826,CNC[C@H](O)c1ccc(O)c(O)c1,pK2([-]isomer),9.61,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Adrenaline,serjeant,serjeant4826,,A -4826,CNC[C@H](O)c1ccc(O)c(O)c1,pK3([-]isomer),10.98,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Adrenaline,serjeant,serjeant4826,,A -4826,CNC[C@H](O)c1ccc(O)c(O)c1,pK2([+]isomer),9.17,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Adrenaline,serjeant,serjeant4826,,A -4826,CNC[C@H](O)c1ccc(O)c(O)c1,pK3([+]isomer),10.57,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Adrenaline,serjeant,serjeant4826,,A -4826,CNC[C@H](O)c1ccc(O)c(O)c1,pK2([+]isomer),8.64,25,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Adrenaline,serjeant,serjeant4826,,A -4826,CNC[C@H](O)c1ccc(O)c(O)c1,pK3([+]isomer),9.96,25,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Adrenaline,serjeant,serjeant4826,,A -4827,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1,pK1,9.85,20,"C=0.005, mixed constant;",E3bg,Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-4-carboxy-2-dimethylaminopyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4827,,A -4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,4.09,20,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,serjeant4828,,A -4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,4.23,20,"I=1.0(NaNO3), mixed constant",E3bg,Approximate,F19,,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,serjeant4828,,A -4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,4.19,10,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,serjeant4828,,A -4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,3.99,30,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,serjeant4828,,A -4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,3.89,40,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,serjeant4828,,A -4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,3.81,50,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,serjeant4828,,A -4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,3.73,60,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,serjeant4828,,A -4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,3.65,70,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,serjeant4828,,A -4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,3.58,80,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,serjeant4828,,A -4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,pK2,2.71,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T30,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4829,,A -4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,pK3,9.33,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T30,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4829,,A -4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,pK1,1.3,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Uncertain,T30,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4829,,A -4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,pK2,2.71,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,K68,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4829,,A -4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,pK3,9.33,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,K68,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4829,,A -4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,pK1,1.3,25 (assumed),"C=0.001-0.002, I=0.1(KNO3), concentration constants",E3bg,Uncertain,K68,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4829,,A -4830,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK1,3.00,20,"C=0.0001, I=0.10(NaCl)",O5,Uncertain,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-(β-D-ribofuranosyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4830,,A -4830,Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK2,6.34,20,"C=0.0001, I=0.10(NaCl)",O5,Uncertain,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-(β-D-ribofuranosyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4830,,A -4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,pK1,2.1,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4831,,A -4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,pK2,2.7,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4831,,A -4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,pK3,4.8,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4831,,A -4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,pK4,9.66,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4831,,A -4832,NC(CS)Cc1ccccc1,pK1,7.93,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4832,,A -4832,NC(CS)Cc1ccccc1,pK2,10.29,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4832,,A -4833,NCC(S)Cc1ccccc1,pK1,8.00,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4833,,A -4833,NCC(S)Cc1ccccc1,pK2,11.04,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4833,,A -4833a,C[N+](C)(C)c1ccccc1O,pK1,7.43,25,"(cation) I=0.1 (KCl), mixed constant -(anion=iodide)",E3bg,Approximate,E20,,,"phenol, 2-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4833a,,A -4834,C[N+](C)(C)c1cccc(O)c1,pK1,8.06,25,(cation) (Anion=chloride),O5,Approximate,K40,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4834,,A -4834,C[N+](C)(C)c1cccc(O)c1,pK1,8.12,25,"(cation), I=0.1 (KCl), mixed constant (anion=iodide)",E3bg,Approximate,E20,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4834,,A -4834,C[N+](C)(C)c1cccc(O)c1,pK1,8.03,not_stated,"(cation), I=0.01, (anion=iodide)",E3ag,Uncertain,O2,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4834,,A -4834,C[N+](C)(C)c1cccc(O)c1,pK1,8.04,25,"(cation), (Anion=p-toluenesulfonate)",E3ag,Approximate,B103,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4834,,A -4835,C[N+](C)(C)c1ccc(O)cc1,pK1,8.35,25,(cation) (Anion=chloride),O5,Approximate,K40,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4835,,A -4835,C[N+](C)(C)c1ccc(O)cc1,pK1,8.34,25,(cation) (Anion=chloride),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4835,,A -4835,C[N+](C)(C)c1ccc(O)cc1,pK1(D2O),8.90,25 (assumed),(cation),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4835,,A -4835,C[N+](C)(C)c1ccc(O)cc1,pK1,8.3,25,"(cation) I=0.1 (KCl), mixed constant (anion=iodide)",E3bg,Approximate,E20,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4835,,A -4835,C[N+](C)(C)c1ccc(O)cc1,pK1,8.21,not_stated,"(cation) I=0.01, (anion=iodide)",E3ag,Uncertain,O2,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4835,,A -4835,C[N+](C)(C)c1ccc(O)cc1,pK1,8.34,25,(cation) (Anion=p-toluenesulfonate),E3ag,Approximate,B103,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4835,,A -4836,Cn1cc(C(C)(C)C)c(=O)[nH]c1=O,pK1,10.8,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4836,,A -4837,Cn1c(=O)[nH]cc(C(C)(C)C)c1=O,pK1,10.9,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4837,,A -4838,CCC1(CC)C(=O)NC(=O)N(C)C1=O,pK1,8.45,,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-1-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Metharbital,serjeant,serjeant4838,,A -4838,CCC1(CC)C(=O)NC(=O)N(C)C1=O,pK1,8.2,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-1-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Metharbital,serjeant,serjeant4838,,A -4839,CCC1(C(C)C)C(=O)NC(=O)NC1=O,pK1,8.01,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4839,,A -4840,CCOC(OCC)c1cnc(=O)[nH]c1,pK1,7.8,not_stated,C=0.01,E3bg,Uncertain,C58,,,"pyrimidin-2(1H)-one, 5-diethoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4840,,A -4841,CC(C)C(C#N)(C(=O)O)C(C)C,pK1,2.556,25,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4841,,A -4841,CC(C)C(C#N)(C(=O)O)C(C)C,pK1,2.393,5,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4841,,A -4841,CC(C)C(C#N)(C(=O)O)C(C)C,pK1,2.432,10,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4841,,A -4841,CC(C)C(C#N)(C(=O)O)C(C)C,pK1,2.473,15,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4841,,A -4841,CC(C)C(C#N)(C(=O)O)C(C)C,pK1,2.514,20,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4841,,A -4841,CC(C)C(C#N)(C(=O)O)C(C)C,pK1,2.598,30,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4841,,A -4841,CC(C)C(C#N)(C(=O)O)C(C)C,pK1,2.640,35,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4841,,A -4841,CC(C)C(C#N)(C(=O)O)C(C)C,pK1,2.683,40,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4841,,A -4841,CC(C)C(C#N)(C(=O)O)C(C)C,pK1,2.726,45,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4841,,A -4842,O=C(O)CCN(CCC(=O)O)CCC(=O)O,pK1,3.67,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4842,,A -4842,O=C(O)CCN(CCC(=O)O)CCC(=O)O,pK2,4.24,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4842,,A -4842,O=C(O)CCN(CCC(=O)O)CCC(=O)O,pK3,9.30,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4842,,A -4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,pK1,2.89,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4843,,A -4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,pK2,3.81,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4843,,A -4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,pK3,4.70,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4843,,A -4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,pK4,8.42,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4843,,A -4844,CC(=NO)C(=O)CN1CCCCC1,pK1,8.15,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2-Butanone, 3-hydroxyimino-1-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4844,,A -4844,CC(=NO)C(=O)CN1CCCCC1,pK2,9.78,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2-Butanone, 3-hydroxyimino-1-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4844,,A -4845,CC(=O)C(CN1CCCCC1)=NO,pK1,7.15,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4845,,A -4845,CC(=O)C(CN1CCCCC1)=NO,pK1,6.96,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4845,,A -4845,CC(=O)C(CN1CCCCC1)=NO,pK2,10.65,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4845,,A -4847,CCOC(=O)NCCN(CC(=O)O)CC(=O)O,pK1,2.2,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S40,,,"3,6-Diazaheptanoic acid, 3-carboxymethyl-7-ethoxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4847,,A -4847,CCOC(=O)NCCN(CC(=O)O)CC(=O)O,pK2,8.57,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3,6-Diazaheptanoic acid, 3-carboxymethyl-7-ethoxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4847,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK1,2.39,25,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK2,5.37,25,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK3,9.93,25,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK1,2.36,15,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK1,2.39,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK1,2.38,30,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK1,2.39,35,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK1,2.39,40,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK2,5.44,15,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK2,5.41,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK2,5.33,30,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK2,5.30,35,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK2,5.27,40,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK3,10.10,15,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK3,10.01,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK3,9.83,30,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK3,9.74,35,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4848,O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O,pK3,9.67,40,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M94,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-hydroxymethyl-N,N',N'-triacetic acid",serjeant,serjeant4848,,A -4851,CCCCCCCCOC(=S)S,pK1,3.77,,,,,H27,,,"methanedithioic acid, octyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Xanthic acid, octyl",serjeant,serjeant4851,,A -4852,CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.50,not_stated,Extrapolated from values in ethanol/water,E3bg,Uncertain,N36,,,"nonane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4852,,A -4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,pK1,<1.5,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4853,,A -4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,pK2,2.2,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4853,,A -4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,pK3,6.5,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4853,,A -4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,pK4,8.8,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4853,,A -4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,pK5,9.9,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4853,,A -4854,CCCCN(CCCC)C(=S)S,pK1,5.24,,C=0.1,E,,T65,,,"methanedithioic acid, dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N,N-dibutyl",serjeant,serjeant4854,,A -4855,CCCCC(CC)CNC(=S)S,pK1,3.3,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, 2-ethylhexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-2-ethylhexyl",serjeant,serjeant4855,,A -4855,CCCCC(CC)CNC(=S)S,pK1,3.4,21 (assumed),(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, 2-ethylhexylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N-2-ethylhexyl",serjeant,serjeant4855,,A -4856,CCCCNC(C)(C)C(C)=NO,pK1,9.09,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-butylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4856,,A -4858,Oc1c(Cl)cc(Cl)c2cccnc12,pK1,2.89,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4858,,A -4858,Oc1c(Cl)cc(Cl)c2cccnc12,pK2,7.62,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4858,,A -4858,Oc1c(Cl)cc(Cl)c2cccnc12,pK(excited),-8.2,not_stated,"pK for first excited singlet state -In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4858,,A -4859,Oc1c(Br)cc(Br)c2cccnc12,pK1,5.85,,"pK for first excited singlet state -In aq. H2SO4, Ho scale",O,,A49,,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4859,,A -4859,Oc1c(Br)cc(Br)c2cccnc12,pK2,9.56,,"pK for first excited singlet state -In aq. H2SO4, Ho scale",O,,A49,,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4859,,A -4859,Oc1c(Br)cc(Br)c2cccnc12,pK(excited),-7.6,not_stated,"pK for first excited singlet state -In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4859,,A -4860,O=C(O)c1nc2ccccc2nc1Cl,pK3,1.83,25,"C=0.01, I=0.1(NaClO4), mixed constant",E3bg,Approximate,D61,,,"2-Quinoxalinecarboxylic acid, 3-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4860,,A -4861,Oc1ccc(Cl)c2cccnc12,pK(excited),-9.0,not_stated,"pK for first excited singlet state -In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4861,,A -4862,Oc1ccc(Br)c2cccnc12,pK(excited),-7.8,not_stated,"pK for first excited singlet state In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4862,,A -4863,Oc1ccc(I)c2cccnc12,pK(excited),-6.7,not_stated,"pK for first excited singlet state In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4863,,A -4864,Oc1ccc(F)c2cccnc12,pK(excited),-11,not_stated,"pK for first excited singlet state In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4864,,A -4865,O=C(O)c1cc2cc(Br)ccc2[nH]1,pK(NH),16.1,25,"In aq. KOH, H_scale",O7,Uncertain,Y2,,,"2-Indolecarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4865,,A -4866,O=c1o[nH]c(-c2ccccc2)c1Br,pK1,2.3,20,,O5,Uncertain,B110,,,"isoxazol-5(2H)-one, 4-bromo-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4866,,A -4867,Fc1ccc(S)c2ncccc12,pK(NH+),1.97,,I=0.013,O&E,,B17,,,"8-Quinolinethiol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4867,,A -4867,Fc1ccc(S)c2ncccc12,pK(SH),7.44,,I=0.01,O&E,,B17,,,"8-Quinolinethiol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4867,,A -4871,O=S(=O)(O)c1ccc(S)c2ncccc12,pK(NH+),0.92,,Concentration constants,O5,,B16,,,"5-Quinolinesulfonic acid, 8-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4871,,A -4871,O=S(=O)(O)c1ccc(S)c2ncccc12,pK(SO3H),1.07,,Concentration constants,O5,,B16,,,"5-Quinolinesulfonic acid, 8-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4871,,A -4871,O=S(=O)(O)c1ccc(S)c2ncccc12,pK(SH),7.63,,Concentration constants,O5,,B16,,,"5-Quinolinesulfonic acid, 8-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4871,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK2,3.92,25,I=0.1(KNO3),E3bg,Approximate,M99,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK3,8.48,25,I=0.1(KNO3),E3bg,Approximate,M99,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK2,3.85,34.9,"extrapolated to C=0, concentration constants",E3bg,Approximate,M99,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK3,8.41,34.9,"extrapolated to C=0, concentration constants",E3bg,Approximate,M99,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK2,3.84,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK3,8.23,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK2,4.01,25,"C=0.002, I=0.5",E3bg,Approximate,F40,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK3,8.53,25,"C=0.002, I=0.5",E3bg,Approximate,F40,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK2,3.84,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R23,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK3,8.35,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R23,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK2,3.98,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L37,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK3,8.47,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L37,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK2,3.35,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4872,O=S(=O)(O)c1ccc(O)c2ncccc12,pK3,7.57,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4872,,A -4873,O=S(=O)(O)c1ccc2cccnc2c1O,pK2,4.27,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4873,,A -4873,O=S(=O)(O)c1ccc2cccnc2c1O,pK3,8.76,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4873,,A -4873,O=S(=O)(O)c1ccc2cccnc2c1O,pK2,3.34,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4873,,A -4873,O=S(=O)(O)c1ccc2cccnc2c1O,pK3,7.51,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4873,,A -4876,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,pK(-SO2NH-),7.23,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"N-(2-Thiazolyl)benzenesulfonamide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4876,,A -4877,O=c1[nH]c(Cl)cc2c1CCCC2,pK1,-0.28,20,C=0.00005,O6,Uncertain,S74,,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4877,,A -4877,O=c1[nH]c(Cl)cc2c1CCCC2,pK2,8.81,20 (assumed),C=0.00005,O5,Approximate,S74,,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4877,,A -4879,CSc1ccccc1[Se]CC(=O)O,pK1,3.8,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylthiophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4879,,A -4880,CSc1ccc([Se]CC(=O)O)cc1,pK1,3.83,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylthiophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4880,,A -4881,NC(Cc1ccc(O)c(F)c1)C(=O)O,pK2,8.4,22,,O5,Uncertain,A6,,,"propanoic acid, 2-amino-3-(3-fluoro-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4881,,A -4882,CCOP(=O)(O)COc1cc(Cl)c(Cl)cc1Cl,pK1,0.86,20,,O5,Approximate,P60,,,"Ethyl hydrogen (2,4,5-trichlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4882,,A -4883,Cc1cc2c(C)[nH+]ccc2s1.[Cl-],pK1,6.43,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4883,,A -4884,Cc1cc2sccc2c(C)[nH+]1.[Cl-],pK1,6.75,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4884,,A -4885,CC(=O)N(C)c1ccccc1S,pK1,5.6,25+0.5,I=0.01,O5,Uncertain,V13,,,"acetamide, N-(2-mercaptophenyl)-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4885,,A -4886,CCOP(=O)(O)COc1ccc(Cl)cc1Cl,pK1,0.92,20,,O5,Approximate,P60,,,"Ethyl hydrogen (2,4-dichlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4886,,A -4888,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,pK1,7.9,20-22,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-bromo-2'-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4888,,A -4888,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,pK1,8.1,,Conditions not stated,O5,Uncertain,L8,,,"uridine, 5-bromo-2'-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4888,,A -4889,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,pK1,8.2,20-22,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 2'-deoxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4889,,A -4890,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,pK1,7.8,20-22,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 2'-deoxy-5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4890,,A -4891,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl,pK1,8.2,20-22,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4891,,A -4892,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br,pK1,8.2,20-22,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4892,,A -4893,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I,pK1,8.5,20-22,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4893,,A -4894,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,pK1,7.75,20-22,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4894,,A -4895,CN(C)Cc1cc(Cl)ccc1O,pK1,7.95,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 4-chloro-2-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4895,,A -4896,CCCN(O)N=Nc1ccc(Cl)cc1,pK1,11.74,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-chlorophenyl)-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4896,,A -4897,CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21,pK1,6.9,20,C=0.001,E3bg,Approximate,B128,,,"purin-2(1H)-one, 9-butyl-7,8-dihydro-8-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4897,,A -4899,CCOP(=O)(O)COc1ccccc1Cl,pK1,0.96,20,,O5,Approximate,P60,,,Ethyl hydrogen (2-chlorophenoxymethyl)phosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4899,,A -4900,CCOP(=O)(O)COc1ccc(Cl)cc1,pK1,0.93,20,,O5,Approximate,P60,,,Ethyl hydrogen (4-chlorophenoxymethyl)phosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4900,,A -4901,O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK1,8.2,,Conditions_not_stated,O5,Uncertain,L55,,,"pyrimidin-2(1H)-one, 3,4-dihydro-1-(β-D-ribofuranosyl)-4-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,4-Thiouridine,serjeant,serjeant4901,,A -4902,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1,pK1,8.8,,I=0.1 (tetraethylammonium chloride),O5,Uncertain,L12,,,"pyrimidin-4(1H)-one, 2,3-dihydro-1-(β-D-ribofuranosyl)-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,2-Thiouridine,serjeant,serjeant4902,,A -4904,C[N+](C)(C)c1ccc(O)c(Cl)c1,pK1,6.62,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 2-chloro-4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4904,,A -4905,CCc1ccc(C=NO)[n+](C)c1.[I-],pK1,8.1,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 5-ethyl-2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4905,,A -4921,CN1C(=S)NC(=O)C12CCCCC2,pK1,9.25,18+3,I=0.01,O5,Uncertain,E4,,,"1,3-Diazaspiro[4.5]decan-4-one, 1-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4921,,A -4922,CN1C(=O)C2(CCCCC2)NC1=S,pK1,11.23,18+3,I=0.01,O5,Uncertain,E4,,,"1,3-Diazaspiro[4.5]decan-4-one, 3-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4922,,A -4923,CCCC(C)c1c(O)[nH]c(=S)[nH]c1=O,pK1,2.47,28,"2% ethanol -Assignation of pK values is uncertain",O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4923,,A -4923,CCCC(C)c1c(O)[nH]c(=S)[nH]c1=O,pK3,11.41,28,"2% ethanol -Assignation of pK values is uncertain",O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4923,,A -4924,O=P(O)(O)CCCNc1ccccc1,pK1,2.10,,Conditions not stated,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4924,,A -4924,O=P(O)(O)CCCNc1ccccc1,pK2,7.15,,Conditions not stated,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4924,,A -4924,O=P(O)(O)CCCNc1ccccc1,pK3,4.25,,Conditions not stated,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4924,,A -4935,CC[N+](C)(CC)CC(=NO)C(C)=O.[I-],pK1,6.95,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2-Butanone, 4-(N,N,N-diethylmethylammonio )-3-hydroxyimino-, iodide-","['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,"N,N-Diethyl-N-methyl 2-hydroxyimino-3-oxobutylammonium iodide",serjeant,serjeant4935,,A -4937,NCCCC[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O,pK2,2.99,25,"I=0.15(KCl), concentration constants",E3bg,Approximate,O24,,,"3-Azahexanoic acid, 5-amino-2(4-aminobutyl)-4-oxo-6-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-Phosphono-L-seryl-L-lysine,serjeant,serjeant4937,,A -4937,NCCCC[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O,pK3,5.34,25,"I=0.15(KCl), concentration constants",E3bg,Approximate,O24,,,"3-Azahexanoic acid, 5-amino-2(4-aminobutyl)-4-oxo-6-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-Phosphono-L-seryl-L-lysine,serjeant,serjeant4937,,A -4937,NCCCC[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)O,pK4,7.58,25,"I=0.15(KCl), concentration constants",E3bg,Approximate,O24,,,"3-Azahexanoic acid, 5-amino-2(4-aminobutyl)-4-oxo-6-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,O-Phosphono-L-seryl-L-lysine,serjeant,serjeant4937,,A -4939,Oc1cc(I)c(Cl)c2cccnc12,pK1,-7,not_stated,"pK for first excited singlet state -In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-chloro-6-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4939,,A -4940,Oc1ccc(N=Nc2ncc(Br)s2)c(O)c1,pK2,10.5,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 4-(5-bromo-2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4940,,A -4941,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,pK2,2.91,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4941,,A -4941,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,pK3,6.91,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4941,,A -4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,pK2,3.87,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4942,,A -4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,pK3,8.46,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4942,,A -4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,pK2,2.29,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4942,,A -4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,pK3,6.57,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4942,,A -4943,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,pK2,3.22,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4943,,A -4943,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,pK3,6.93,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4943,,A -4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,pK2,4.08,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4944,,A -4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,pK3,8.56,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4944,,A -4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,pK2,3.05,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4944,,A -4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,pK3,6.91,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4944,,A -4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,pK2,4.17,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4946,,A -4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,pK3,8.66,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4946,,A -4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,pK2,2.99,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4946,,A -4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,pK3,6.49,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4946,,A -4950,N#CC(C#N)=C(C#N)NC(C#N)=C(C#N)C#N,pK1,-5.8,25,,O6,Uncertain,B118,Thermodynamic quantities are also given,,"3-Azapenta-1,4-diene-1,1,2,4,5,5-hexacarbonitrile","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Bis(tricyanovinyl)amine,serjeant,serjeant4950,,A -4951,N#CC(C#N)=C(C(C#N)C#N)C(C#N)C#N,pK1,<-8.5,,Conditions not stated,O6,Uncertain,B117,,,"1,1,3,3-Propenetetracarbonitrile, 2-dicyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4951,,A -4951,N#CC(C#N)=C(C(C#N)C#N)C(C#N)C#N,pK2,2.5,,Conditions not stated,O6,Uncertain,B117,,,"1,1,3,3-Propenetetracarbonitrile, 2-dicyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4951,,A -4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,pK1,1.87,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyromellitic acid,serjeant,serjeant4955,,A -4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,pK2,2.72,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyromellitic acid,serjeant,serjeant4955,,A -4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,pK3,4.30,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyromellitic acid,serjeant,serjeant4955,,A -4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,pK4,5.52,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Pyromellitic acid,serjeant,serjeant4955,,A -4956,Oc1cccc2ccccc12,pK1,9.34,25,C=0.0001,"O5, R4",Approximate,M30,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4956,,A -4956,Oc1cccc2ccccc12,pK1,9.4,25,C=0.001,E3bg,Approximate,B155,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4956,,A -4956,Oc1cccc2ccccc12,pK1,9.39,25,C=0.001,O5a,Approximate,C79,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4956,,A -4956,Oc1cccc2ccccc12,pK1,9.34,21,I=0.02,O5,Approximate,G13,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4956,,A -4957,Oc1ccc2ccccc2c1,pK1,9.57,25,C=0.001,E3bg,Approximate,B155,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4957,Oc1ccc2ccccc2c1,pK1,9.58,21,I=0.02,O5,Approximate,G13,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4957,Oc1ccc2ccccc2c1,pK1,9.51,25,C=0.0001,"O5, R4",Approximate,M30,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4957,Oc1ccc2ccccc2c1,pK1,9.97,20,"C=0.02, mixed constant",E3bg,Approximate,M128,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4957,Oc1ccc2ccccc2c1,pK(H2O),9.47,25,"C=0.02, mixed constant",O5,Uncertain,W12,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4957,Oc1ccc2ccccc2c1,pK(D2O),10.06,25 (assumed),"C=0.02, mixed constant",O5,Uncertain,W12,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4957,Oc1ccc2ccccc2c1,pK1,9.5,,Conditions not stated,O5,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4957,Oc1ccc2ccccc2c1,pK(excited singlet),3.1,,First excited singlet state,FLU/O5,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4957,Oc1ccc2ccccc2c1,pK(excited triplet),8.1,,Lowest triplet state,Flash Photolysis,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4957,Oc1ccc2ccccc2c1,pK(excited triplet),7.7,,Lowest triplet state,Phosphorescence,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4957,,A -4959,O=C(O)CC#Cc1ccccc1,pK1,3.44,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"3-Butynoic acid, 4-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4959,,A -4960,O=C1CC(c2ccccc2)=C1O,pK1,6.25,28,,E3d,Uncertain,S73,,,"2-Cyclobutenone, 2-hydroxy-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4960,,A -4961,CC1C(=O)c2ccccc2C1=O,pK1,6.15,20,C=0.005,E3bg,Approximate,S42,,,"1,3-Indandione, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4961,,A -4961,CC1C(=O)c2ccccc2C1=O,pK1,6.25,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4961,,A -4962,Oc1cc(O)c2ccccc2c1,pK1,7.22,not_stated,"I=0.5(KCl), mixed constant",E,Uncertain,H12,,,"1,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4962,,A -4963,Oc1ccc(O)c2ccccc12,pK1,9.58,13.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4963,,A -4963,Oc1ccc(O)c2ccccc12,pK2,11.11,13.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4963,,A -4963,Oc1ccc(O)c2ccccc12,pK1,9.47,20,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4963,,A -4963,Oc1ccc(O)c2ccccc12,pK2,11.02,20,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4963,,A -4963,Oc1ccc(O)c2ccccc12,pK1,9.37,26.5,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4963,,A -4963,Oc1ccc(O)c2ccccc12,pK2,10.93,26.5,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4963,,A -4964,Oc1cccc2cccc(O)c12,pK1,6.71,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"1,8-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4964,,A -4964,Oc1cccc2cccc(O)c12,pK2,>13,20 (assumed),"C=0.0001, mixed constants",O5,Uncertain,M128,,,"1,8-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4964,,A -4965,Oc1cc2ccccc2cc1O,pK1,8.68,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B27,,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4965,,A -4965,Oc1cc2ccccc2cc1O,pK2,12.5,20 (assumed),"I=0.1(KNO3), mixed constants",E3bg,Uncertain,B27,,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4965,,A -4965,Oc1cc2ccccc2cc1O,pK1,8.55,25,I=0.1 (KCl),E,,A68,,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4965,,A -4966,Cc1cc(=O)oc2cccc(O)c12,pK1,8.26,25,C=0.000087,O5,Approximate,M64,,,"2H-Chromen-2-one, 5-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4966,,A -4967,Cc1cc(=O)oc2ccc(O)cc12,pK1,9.14,25,C=0.000084,O5,Approximate,M62,,,"2H-Chromen-2-one, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4967,,A -4968,Cc1cc(=O)oc2cc(O)ccc12,pK1,7.8,25,C=0.000088,O5,Approximate,M62,,,"2H-Chromen-2-one, 7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4968,,A -4969,O=C(O)Cc1cccc(O)c(=O)c1C(=O)O,pK1,3.75,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4969,,A -4969,O=C(O)Cc1cccc(O)c(=O)c1C(=O)O,pK2,5.90,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4969,,A -4969,O=C(O)Cc1cccc(O)c(=O)c1C(=O)O,pK3,8.08,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4969,,A -4970,Cc1oc2cccc(O)c2c1C,pK1,9.93,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4970,,A -4971,Cc1cc2c(O)ccc(C)c2o1,pK1,9.6,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4971,,A -4972,Cc1oc2ccc(O)cc2c1C,pK1,10.52,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-5-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4972,,A -4973,Cc1oc2cc(O)ccc2c1C,pK1,9.95,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-6-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4973,,A -4974,Cc1oc2c(O)cccc2c1C,pK1,9.07,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-7-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4974,,A -4975,C=CCc1cccc(C(=O)O)c1,pK1,4.32,25,Decomposition observed,O5,Uncertain,B120,,,"benzoic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4975,,A -4976,C=CCc1ccc(C(=O)O)cc1,pK1,4.34,25,C=0.0002,O5,Uncertain,B120,,,"benzoic acid, 4-allyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4976,,A -4977,O=C(O)c1ccccc1C1CC1,pK1,4.13,20,Mixed constant,E3bg,Uncertain,S61,,,"benzoic acid, 2-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4977,,A -4978,O=C(O)c1ccc(C2CC2)cc1,pK1,4.44,25,"C=0.0005, mixed constant",E3bg,Approximate,L32,,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4978,,A -4978,O=C(O)c1ccc(C2CC2)cc1,pK1,4.52,20,Mixed constant,E3bg,Uncertain,S61,,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4978,,A -4978,O=C(O)c1ccc(C2CC2)cc1,pK1,4.52,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4978,,A -4979,C=C(C)c1ccc(C(=O)O)cc1,pK1,4.04,25,"C=0.0005, mixed constant",E3bg,Approximate,L32,,,"benzoic acid, 4-isopropenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4979,,A -4980,CC=Cc1cccc(C(=O)O)c1,pK1,4.25,25,"Extrapolated from values obtained in 12.2, 25.2, 44.1 and 64.8% w/w ethanol",E3bg,Uncertain,B121,,,"benzoic acid, 3-(1-propenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4980,,A -4981,CC=Cc1ccc(C(=O)O)cc1,pK1,4.49,25,"Extrapolated from values obtained in 12.2, 25.2, 44.1 and 64.8% w/w ethanol",E3bg,Uncertain,B121,,,"benzoic acid, 4-(1-propenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4981,,A -4982,CC(=O)CC(=O)c1ccccc1,pK1,8.68,20,C=0.01,E3bg/O5,Approximate,R52,,,"1,3-Butanedione, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4982,,A -4982,CC(=O)CC(=O)c1ccccc1,pK1,8.9,25,"I=0.1(NaClO4), mixed constant",O5,Uncertain,Z15,,,"1,3-Butanedione, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4982,,A -4983,O=C(O)C1CC1c1ccccc1,pK(trans),4.57,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4983,,A -4984,O=C1CCCc2cc(O)ccc21,pK1,7.74,25,"C=0.0002, I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4984,,A -4985,O=C1CCCc2cccc(O)c21,pK1,11.31,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4985,,A -4985,O=C1CCCc2cccc(O)c21,pK1,11.14,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4985,,A -4986,Cc1ccc(O)c(C=CC(=O)O)c1,pK1,3.74,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(2-hydroxy-5-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4986,,A -4987,CC(=O)c1ccc(OCC(=O)O)cc1,pK1,2.81,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-acetylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant4987,,A -4989,COC(=O)C1=C(C(=O)O)C2C=CC1C2,pK1,3.02,25,C=0.005-0.009,E3bg,Approximate,M11,,,"bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4989,,A -4990,O=C(O)C(Cc1ccccc1)C(=O)O,pK1,2.91,25,,"E3bg, R3d",Approximate,N5,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4990,,A -4990,O=C(O)C(Cc1ccccc1)C(=O)O,pK2,5.87,25,,"E3bg, R3d",Approximate,N5,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4990,,A -4990,O=C(O)C(Cc1ccccc1)C(=O)O,pK1,2.56,,,E,,K16,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4990,,A -4990,O=C(O)C(Cc1ccccc1)C(=O)O,pK2,5.22,,,E,,K16,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4990,,A -4991,COc1cc(/C=C/C(=O)O)ccc1O,pK1,4.61,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ferulic acid,serjeant,serjeant4991,,A -4991,COc1cc(/C=C/C(=O)O)ccc1O,pK2,9.55,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ferulic acid,serjeant,serjeant4991,,A -4991,COc1cc(/C=C/C(=O)O)ccc1O,pK1,4.58,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ferulic acid,serjeant,serjeant4991,,A -4991,COc1cc(/C=C/C(=O)O)ccc1O,pK2,9.39,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ferulic acid,serjeant,serjeant4991,,A -4991,COc1cc(/C=C/C(=O)O)ccc1O,pK1,4.57,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ferulic acid,serjeant,serjeant4991,,A -4991,COc1cc(/C=C/C(=O)O)ccc1O,pK2,9.25,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ferulic acid,serjeant,serjeant4991,,A -4991,COc1cc(/C=C/C(=O)O)ccc1O,pK1,4.52,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ferulic acid,serjeant,serjeant4991,,A -4991,COc1cc(/C=C/C(=O)O)ccc1O,pK2,9.39,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Ferulic acid,serjeant,serjeant4991,,A -4992,COc1ccc(C(=O)OCC(=O)O)cc1,pK1,3.09,,,E,,C74,,,"acetic acid, 2-(p-methoxybenzoyl)oxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4992,,A -4993,CCOc1ccc(C(=O)O)c(C(=O)O)c1,pK1,2.74,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4993,,A -4993,CCOc1ccc(C(=O)O)c(C(=O)O)c1,pK2,5.12,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4993,,A -4994,COc1ccc(C=O)c(C(=O)O)c1OC,pK1,3.06,25,C=0.0001 (equilibrium value),O1,Approximate,K48,,,"benzoic acid, 2-formyl-5,6-dimethoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Opianic acid,serjeant,serjeant4994,,A -4994,COc1ccc(C=O)c(C(=O)O)c1OC,pK1,3.07,25,"C=0.005 (equilibrium value) -Equilibrium between lactol & open-chain forms, ""True"" pK of open-chain form ca. 2.55",E3bg,Approximate,K48,,,"benzoic acid, 2-formyl-5,6-dimethoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Opianic acid,serjeant,serjeant4994,,A -4995,O=C(O)COC(C(=O)O)c1ccccc1,pK1,2.87,25,,E3ag,Approximate,"S92, S93",,,"3-Oxapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4995,,A -4995,O=C(O)COC(C(=O)O)c1ccccc1,pK2,4.39,25,,E3ag,Approximate,"S92, S93",,,"3-Oxapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4995,,A -4998,CC(C)c1ccc(C(=O)O)cc1,pK1,4.36,25,"C=0.0005, mixed constant",E3bg,Approximate,L32,,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4998,,A -4998,CC(C)c1ccc(C(=O)O)cc1,pK1,4.31,20,Mixed constant,E3bg,Uncertain,S61,,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4998,,A -4998,CC(C)c1ccc(C(=O)O)cc1,pK1,4.3,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant4998,,A -4999,Cc1ccc(C(=O)O)c(C)c1C,pK1,4.06,25,I=0.003-0.006,E3bg,Approximate,L76,,,"benzoic acid, 2,3,4-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant4999,,A -5000,Cc1cc(C)c(C)c(C(=O)O)c1,pK1,4.01,25,I=0.002-0.005,E3bg,Approximate,L76,,,"benzoic acid, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5000,,A -5001,Cc1ccc(C)c(C(=O)O)c1C,pK1,3.34,25,I=0.004-0.007,E3bg,Approximate,L76,,,"benzoic acid, 2,3,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5001,,A -5002,Cc1cc(C)c(C(=O)O)cc1C,pK1,4.38,25,I=0.007,E3bg,Approximate,L76,,,"benzoic acid, 2,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5002,,A -5003,Cc1cc(C)c(C(=O)O)c(C)c1,pK1,3.446,25,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5003,,A -5003,Cc1cc(C)c(C(=O)O)c(C)c1,pK1,3.55,25,I=0.003-0.006,E3bg,Approximate,L76,,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5003,,A -5003,Cc1cc(C)c(C(=O)O)c(C)c1,pK1,3.325,15,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5003,,A -5003,Cc1cc(C)c(C(=O)O)c(C)c1,pK1,3.394,20,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5003,,A -5003,Cc1cc(C)c(C(=O)O)c(C)c1,pK1,3.502,30,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5003,,A -5003,Cc1cc(C)c(C(=O)O)c(C)c1,pK1,3.539,35,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5003,,A -5003,Cc1cc(C)c(C(=O)O)c(C)c1,pK1,3.579,40,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5003,,A -5004,Cc1cc(C(=O)O)cc(C)c1C,pK1,4.52,25,I=0.003-0.005,E3bg,Approximate,L76,,,"benzoic acid, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5004,,A -5005,CC(CC(=O)O)c1ccccc1,pK1,4.4,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5005,,A -5007,CC(C)c1ccc(O)c(=O)cc1,pK1,6.85,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5007,,A -5008,C=CCc1cccc(OC)c1O,pK1,10.38,25,C=0.0003,O5,Approximate,B120,,,"phenol, 2-allyl-6-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5008,,A -5009,C=CCc1cccc(O)c1OC,pK1,9.92,25,C=0.0003,O5,Approximate,B120,,,"phenol, 3-allyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5009,,A -5010,C=CCc1ccc(OC)c(O)c1,pK1,10.02,25,C=0.0003,O5,Approximate,B120,,,"phenol, 3-allyl-6-methoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Chavibetol,serjeant,serjeant5010,,A -5011,C=CCc1ccc(O)c(OC)c1,pK1,10.19,25,C=0.0002,O5,Approximate,B120,,,"phenol, 4-allyl-2-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Eugenol,serjeant,serjeant5011,,A -5011,C=CCc1ccc(O)c(OC)c1,pK1,10.15,25,C=0.0002,"O5, R4",Approximate,L49,,,"phenol, 4-allyl-2-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Eugenol,serjeant,serjeant5011,,A -5012,C/C=C/c1ccc(O)c(OC)c1,pK(trans),9.88,25,C=0.00007,O5,Uncertain,B120,,,"phenol, 2-methoxy-4-(1-propenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isoeugenol,serjeant,serjeant5012,,A -5012,C/C=C/c1ccc(O)c(OC)c1,pK(trans),9.89,25,C=0.00007,"O5, R4",Approximate,L49,,,"phenol, 2-methoxy-4-(1-propenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Isoeugenol,serjeant,serjeant5012,,A -5013,C/C=C/c1ccc(OC)c(O)c1,pK1,9.9,25,C=0.0003,O5,Uncertain,B120,,,"phenol, 2-methoxy-5-(1-propenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Isochavibetol,serjeant,serjeant5013,,A -5014,C/C=C/c1cccc(OC)c1O,pK1,10.2,25,C=0.0002,O5,Uncertain,B120,,,"phenol, 2-methoxy-6-(1-propenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",5.0,o-Isoeugenol,serjeant,serjeant5014,,A -5015,Cc1ccc(CCC(=O)O)cc1,pK1,4.74,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5015,,A -5016,Cc1ccc(OCC(=O)O)c(C)c1,pK1,3.22,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(2,4-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5016,,A -5016,Cc1ccc(OCC(=O)O)c(C)c1,pK1,3.08,20 (assumed),I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(2,4-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5016,,A -5017,Cc1cc(C)cc(OCC(=O)O)c1,pK1,3.2,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3,5-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5017,,A -5018,Cc1ccc(C)c(C(O)C(=O)O)c1,pK1,3.57,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(2,5-dimethylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5018,,A -5019,CCc1ccc(C(O)C(=O)O)cc1,pK1,3.55,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-ethylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5019,,A -5020,CCOc1cccc(C)c1C(=O)O,pK1,3.51,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-ethoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5020,,A -5021,CCOc1cccc(C(=O)O)c1C,pK1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5021,,A -5022,CCOc1ccc(C)c(C(=O)O)c1,pK1,3.86,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5022,,A -5023,CCOc1ccc(C(=O)O)c(C)c1,pK1,4.54,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5023,,A -5024,CC(C)c1cccc(C(=O)O)c1O,pK1,2.76,25,I=0.1(NaClO4),E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5024,,A -5025,COc1ccc(CCC(=O)O)cc1,pK1,4.71,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5025,,A -5026,COc1cc(/C=C/CO)ccc1O,pK1,9.75,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Coniferyl alcohol,serjeant,serjeant5026,,A -5026,COc1cc(/C=C/CO)ccc1O,pK1,9.54,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Coniferyl alcohol,serjeant,serjeant5026,,A -5026,COc1cc(/C=C/CO)ccc1O,pK1,9.32,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Coniferyl alcohol,serjeant,serjeant5026,,A -5027,COC(=O)C1=C(C(=O)O)C2CCC1C2,pK1,3.19,25,C=0.005-0.009,E3bg,Approximate,M11,,,"bicyclo[2.2.1]hept-2-ene-2-carboxylic acid, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5027,,A -5028,O=C(O)C1CC2C=CC1(C(=O)O)CC2,pK1(endo-cis),4.55,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5028,,A -5028,O=C(O)C1CC2C=CC1(C(=O)O)CC2,pK2(endo-cis),6.80,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5028,,A -5028,O=C(O)C1CC2C=CC1(C(=O)O)CC2,pK1(trans),3.85,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5028,,A -5028,O=C(O)C1CC2C=CC1(C(=O)O)CC2,pK2(trans),5.93,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5028,,A -5029,CCC(=O)c1c(O)oc(CC)cc1=O,pK1,5.38,20,C=0.001-0.0025,E3bg,Approximate,A37,,,"4H-Pyran-4-one, 2-ethyl-5-ethylcarbonyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5029,,A -5030,COc1cc(OC)c(C(=O)O)c(OC)c1,pK1,3.59,10,Absorbances extrapolated to zero time,O5,Approximate,S28,,,"benzoic acid, 2,4,6-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5030,,A -5031,COc1cc(C(=O)O)cc(OC)c1OC,pK1,4.12,25,,O5,Approximate,N35,,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5031,,A -5031,COc1cc(C(=O)O)cc(OC)c1OC,pK1,4.14,25 (assumed),,C1,Approximate,N35,,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5031,,A -5031,COc1cc(C(=O)O)cc(OC)c1OC,pK1,4.19,20,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5031,,A -5031,COc1cc(C(=O)O)cc(OC)c1OC,pK1,4.3,30,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5031,,A -5031,COc1cc(C(=O)O)cc(OC)c1OC,pK1,4.38,40,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5031,,A -5031,COc1cc(C(=O)O)cc(OC)c1OC,pK1,4.53,50,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5031,,A -5031,COc1cc(C(=O)O)cc(OC)c1OC,pK1,4.65,60,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5031,,A -5031,COc1cc(C(=O)O)cc(OC)c1OC,pK1,4.24,25,,E,,C37,,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5031,,A -5032,NCCc1c[nH]c2ccccc12,pK(NH),16.60,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Tryptamine,serjeant,serjeant5032,,A -5033,CC1(C)CCN=C2c3nc[nH]c3N=CN21,pK1,7.1,22,,E3bg,Uncertain,M53,,,"pyrimidino[2,1-i]purine, 3,7,8,9-tetrahydro-7,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5033,,A -5034,CC1(C)CCN2C=Nc3[nH]cnc3C2=N1,pK1,7.4,22,,E3bg,Uncertain,M53,,,"pyrimidino[2,1-i]purine, 3,7,8,9-tetrahydro-9,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5034,,A -5035,CCCCc1ccccc1O,pK1,10.58,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5035,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.623,25,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,11.33,25,I=0.05,O5,Approximate,R39,,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,11.16,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.920,5,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.838,10,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.762,15,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.691,20,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.559,30,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.502,35,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.448,40,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.4,45,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5036,CC(C)(C)c1ccccc1O,pK1,10.355,50,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5036,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,10.119,25,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,10.08,25,m=0.0004,O5,Approximate,C71,,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,10.348,10,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,10.269,15,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,10.194,20,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,10.052,30,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,9.995,35,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,9.942,40,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,9.892,45,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5037,CC(C)(C)c1cccc(O)c1,pK1,9.85,50,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5037,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.39,25,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.23,25,m=0.00032,O5,Approximate,C70,,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.23,25,I=0.05,O5,Approximate,R39,,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.25,20,Extrapolated value,,Uncertain,D30,,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.604,10,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.528,15,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.455,20,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.326,30,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.270,35,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.217,40,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.168,45,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5038,CC(C)(C)c1ccc(O)cc1,pK1,10.123,50,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5038,,A -5039,Cc1cccc(O)c1C(C)C,pK1,11.23,20,,O5,Approximate,D30,,,"phenol, 2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5039,,A -5040,Cc1ccc(O)c(C(C)C)c1,pK1,10.73,20,C=0.005,E3bg,Approximate,D31,,,"phenol, 2-isopropyl-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5040,,A -5041,Cc1ccc(C(C)C)c(O)c1,pK1,10.62,20,,O5,Approximate,D31,,,"phenol, 2-isopropyl-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5041,,A -5042,Cc1cccc(C(C)C)c1O,pK1,10.85,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-isopropyl-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5042,,A -5043,Cc1cc(C(C)C)ccc1O,pK1,10.56,20,C=0.005,E3bg,Approximate,D31,,,"phenol, 4-isopropyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5043,,A -5044,Cc1cc(O)ccc1C(C)C,pK1,10.31,20,,O5,Approximate,D31,,,"phenol, 4-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5044,,A -5045,Cc1c(C)c(O)c(C)c(C)c1O,pK1,11.51,12.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Durohydroquinone,serjeant,serjeant5045,,A -5045,Cc1c(C)c(O)c(C)c(C)c1O,pK1,11.35,18.8,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Durohydroquinone,serjeant,serjeant5045,,A -5045,Cc1c(C)c(O)c(C)c(C)c1O,pK1,11.25,25,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Durohydroquinone,serjeant,serjeant5045,,A -5045,Cc1c(C)c(O)c(C)c(C)c1O,pK2,13.2,14.9,"I=0.65(NaClO4), concentration constants",O6,Uncertain,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Durohydroquinone,serjeant,serjeant5045,,A -5045,Cc1c(C)c(O)c(C)c(C)c1O,pK2,12.9,22.5,"I=0.65(NaClO4), concentration constants",O6,Uncertain,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Durohydroquinone,serjeant,serjeant5045,,A -5045,Cc1c(C)c(O)c(C)c(C)c1O,pK2,12.7,29.8,"I=0.65(NaClO4), concentration constants",O6,Uncertain,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Durohydroquinone,serjeant,serjeant5045,,A -5046,COC(=O)C12CCC(C(=O)O)(CC1)C2,pK1,4.494,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5046,,A -5047,O=C(O)C12CCC(C(=O)O)(CC1)CC2,pK1,4.468,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.2]octane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5047,,A -5047,O=C(O)C12CCC(C(=O)O)(CC1)CC2,pK2,5.457,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.2]octane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5047,,A -5048,O=C(O)C1C2CCC(CC2)C1C(=O)O,pK1(endo-cis),4.63,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5048,,A -5048,O=C(O)C1C2CCC(CC2)C1C(=O)O,pK2(endo-cis),6.90,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5048,,A -5048,O=C(O)C1C2CCC(CC2)C1C(=O)O,pK1(trans),3.89,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5048,,A -5048,O=C(O)C1C2CCC(CC2)C1C(=O)O,pK2(trans),6.17,25 (assumed),C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5048,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.37,25,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,10.32,25 (assumed),m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.640,5,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.566,10,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.495,15,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.431,20,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.316,30,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.266,35,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.220,40,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.178,45,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.140,50,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.105,55,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5049,CCOc1cc(O)cc(OCC)c1,pK1,9.075,60,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5049,,A -5050,CC(=O)C1CC(CC(=O)O)C1(C)C,pK1,4.82,25-30,C=0.001,E3bg,Uncertain,H52,,,"acetic acid, 2-(3-acetyl-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pinonic acid,serjeant,serjeant5050,,A -5053,O=C(O)C1CCCCCCC1C(=O)O,pK1(cis),3.99,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5053,,A -5053,O=C(O)C1CCCCCCC1C(=O)O,pK2(cis),7.34,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5053,,A -5053,O=C(O)C1CCCCCCC1C(=O)O,pK1(trans),4.37,25 (assumed),"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5053,,A -5053,O=C(O)C1CCCCCCC1C(=O)O,pK2(trans),6.24,25 (assumed),"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5053,,A -5054,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O,pK1,4.71,25-30,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,cis-d-Camphoric acid,serjeant,serjeant5054,,A -5054,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O,pK2,5.83,25-30,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,cis-d-Camphoric acid,serjeant,serjeant5054,,A -5056,CCOC(=O)C(=O)C(CC)C(=O)OCC,pK1,6.89,,,E3d,,R51,,,Diethyl 2-ethyl-3-oxobutanedioate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5056,,A -5057,CCOC(=O)C(=O)C(OCC)C(=O)OCC,pK1,6.72,,,E3d,,R51,,,Diethyl 2-ethoxy-3-oxobutanedioate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5057,,A -5058,CC(C)C(=O)CC(=O)C(C)(C)C,pK1,10.72,25,"C=0.00005, 0.5-1% ethanol -Apparent pK for keto-enol mixture",O5,Approximate,C5,,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5058,,A -5058,CC(C)C(=O)CC(=O)C(C)(C)C,pK(enol),10.02,25,Calculated using absorbance data,O5,Uncertain,C5,,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5058,,A -5058,CC(C)C(=O)CC(=O)C(C)(C)C,pK(keto),10.62,25,Calculated using absorbance data,O5,Uncertain,C5,,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5058,,A -5059,CCCC(=O)CC(=O)C(C)CC,pK1,9.55,25,"C=0.00005, 0.5-1% ethanol -Apparent pK for keto-enol mixture",O5,Approximate,C5,,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5059,,A -5059,CCCC(=O)CC(=O)C(C)CC,pK(enol),8.87,25,Calculated from absorbance data,O5,Uncertain,C5,,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5059,,A -5059,CCCC(=O)CC(=O)C(C)CC,pK(keto),9.45,25,Calculated from absorbance data,O5,Uncertain,C5,,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5059,,A -5060,CCC(C)C(=O)CC(=O)C(C)C,pK1,9.66,25,"C=0.00005, 0.5-1% ethanol -Apparent for keto-enol mixture",O5,Approximate,C5,,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5060,,A -5060,CCC(C)C(=O)CC(=O)C(C)C,pK(enol),8.89,25,Calculated from absorbance data,O5,Uncertain,C5,,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5060,,A -5060,CCC(C)C(=O)CC(=O)C(C)C,pK(keto),9.58,25,Calculated from absorbance data,O5,Uncertain,C5,,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5060,,A -5061,CC(O)C1CC(CC(=O)O)C1(C)C,pK1,4.83,25-30,C=0.001,E3bg,Uncertain,H52,,,"acetic acid, 2-(3-(1-hydroxyethyl)-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Pinolic acid,serjeant,serjeant5061,,A -5062,CCCCC(C(C)=O)C(=O)OCC,pK1,13.2,25.7,,O5,Uncertain,R53,,,Ethyl 2-acetylhexanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5062,,A -5063,CCOC(=O)C(CC)(C(=O)O)C(C)C,pK(H2O),3.8,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5063,,A -5063,CCOC(=O)C(CC)(C(=O)O)C(C)C,pK(D2O),4.34,25 (assumed),Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5063,,A -5063,CCOC(=O)C(CC)(C(=O)O)C(C)C,pK1,3.72,37,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5063,,A -5064,O=C(O)CCCCCCCCC(=O)O,pK1,4.40,25,C=0.002,"E3bg, R3d",Approximate,W16,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sebacic acid,serjeant,serjeant5064,,A -5064,O=C(O)CCCCCCCCC(=O)O,pK2,5.22,25,C=0.002,"E3bg, R3d",Approximate,W16,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sebacic acid,serjeant,serjeant5064,,A -5064,O=C(O)CCCCCCCCC(=O)O,pK1,4.58,25,I=0.1(KNO3),E3bg,,N32,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sebacic acid,serjeant,serjeant5064,,A -5064,O=C(O)CCCCCCCCC(=O)O,pK2,5.54,25,I=0.1(KNO3),E3bg,,N32,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sebacic acid,serjeant,serjeant5064,,A -5064,O=C(O)CCCCCCCCC(=O)O,pK1,4.6,20,C=0.005,"E3bg, R3a",Uncertain,D43,Values in mixed solvents are also given,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sebacic acid,serjeant,serjeant5064,,A -5064,O=C(O)CCCCCCCCC(=O)O,pK2,5.6,20,C=0.005,"E3bg, R3a",Uncertain,D43,Values in mixed solvents are also given,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Sebacic acid,serjeant,serjeant5064,,A -5065,CC(C)(C)C(C)(CC(=O)O)CC(=O)O,pK1,3.61,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5065,,A -5065,CC(C)(C)C(C)(CC(=O)O)CC(=O)O,pK2,7.49,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5065,,A -5066,CCC(CC)C(CC)(C(=O)O)C(=O)O,pK1,2.15,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5066,,A -5066,CCC(CC)C(CC)(C(=O)O)C(=O)O,pK2,7.31,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5066,,A -5067,CCC(C)(OC(C)(CC)C(=O)O)C(=O)O,pK1,3.70,20,C=0.005-0.01,"E3bg,R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,4-diethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5067,,A -5067,CCC(C)(OC(C)(CC)C(=O)O)C(=O)O,pK2,5.41,20,C=0.005-0.01,"E3bg,R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,4-diethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5067,,A -5068,CCCCCCCC(O)(C(=O)O)C(=O)O,pK1,2.77,,,,,G37,,,"propanedioic acid, 2-heptyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5068,,A -5068,CCCCCCCC(O)(C(=O)O)C(=O)O,pK2,4.70,,,,,G37,,,"propanedioic acid, 2-heptyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5068,,A -5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,pK1,4.62,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5069,,A -5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,pK2,9.5,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5069,,A -5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,pK1,4.53,25 (assumed),"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5069,,A -5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,pK2,9.10,25 (assumed),"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5069,,A -5070,O=C(O)c1nc2ccccc2nc1C(=O)O,pK1,1.80,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,D61,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5070,,A -5070,O=C(O)c1nc2ccccc2nc1C(=O)O,pK2,3.31,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,D61,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5070,,A -5070,O=C(O)c1nc2ccccc2nc1C(=O)O,pK1,1.62,25,"C=0.005, mixed constants",E3bg,Uncertain,G52,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5070,,A -5070,O=C(O)c1nc2ccccc2nc1C(=O)O,pK2,3.64,25 (assumed),"C=0.005, mixed constants",E3bg,Approximate,G52,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5070,,A -5071,Oc1cc(Cl)cc2ccccc12,pK1,8.4,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5071,,A -5072,Oc1ccc(Cl)c2ccccc12,pK1,8.86,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5072,,A -5073,Oc1cc(Cl)c2ccccc2c1,pK1,8.82,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5073,,A -5074,Oc1cc(Br)cc2ccccc12,pK1,8.34,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5074,,A -5075,Oc1ccc(Br)c2ccccc12,pK1,8.72,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5075,,A -5076,Oc1cc(Br)c2ccccc2c1,pK1,8.74,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5076,,A -5077,Oc1cc(I)cc2ccccc12,pK1,8.36,25,C=0.001,O5,Approximate,B155,,,"1-Naphthol, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5077,,A -5078,Oc1cc(I)c2ccccc2c1,pK1,8.81,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5078,,A -5079,O=C(O)c1nccc2ccccc12,pK2,4.97,18+2,"I=0.5(NaCl)., concentration constant",O5,Uncertain,H50,,,1-Isoquinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5079,,A -5080,O=Nc1ccc2ccccc2c1O,pK1,7.24,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"1-Naphthol, 2-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5080,,A -5080,O=Nc1ccc2ccccc2c1O,pK1,7.38,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"1-Naphthol, 2-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5080,,A -5081,O=Nc1ccc(O)c2ccccc12,pK1,8.18,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5081,,A -5082,O=Nc1c(O)ccc2ccccc12,pK1,7.77,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5082,,A -5082,O=Nc1c(O)ccc2ccccc12,pK1,7.63,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5082,,A -5082,O=Nc1c(O)ccc2ccccc12,pK1,7.59,25,"C=0.0001, I=0.1(NaClO4), mixed constant",E3bg,Approximate,D79,,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5082,,A -5083,O=C(O)c1ccc2ccccc2n1,pK1,1.45,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,D61,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinaldic acid,serjeant,serjeant5083,,A -5083,O=C(O)c1ccc2ccccc2n1,pK2,4.91,25 (assumed),"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinaldic acid,serjeant,serjeant5083,,A -5083,O=C(O)c1ccc2ccccc2n1,pK1,1.9,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinaldic acid,serjeant,serjeant5083,,A -5083,O=C(O)c1ccc2ccccc2n1,pK2,4.92,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinaldic acid,serjeant,serjeant5083,,A -5083,O=C(O)c1ccc2ccccc2n1,pK2,4.96,20,C=0.03,E3bg,Approximate,W17,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinaldic acid,serjeant,serjeant5083,,A -5083,O=C(O)c1ccc2ccccc2n1,pK2,4.97,25,C=0.03,E3bg,Approximate,L69,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinaldic acid,serjeant,serjeant5083,,A -5083,O=C(O)c1ccc2ccccc2n1,pK2,4.49,25,"I=0.1, mixed constant",E3bg,Approximate,S135,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Quinaldic acid,serjeant,serjeant5083,,A -5084,O=C(O)c1cccc2cccnc12,pK1,2.01,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5084,,A -5084,O=C(O)c1cccc2cccnc12,pK2,6.84,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5084,,A -5084,O=C(O)c1cccc2cccnc12,pK1,2.0,25,"C=0.001, I=0.2, concentration constants",E3bg,Approximate,H50,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5084,,A -5084,O=C(O)c1cccc2cccnc12,pK2,6.72,25,"C=0.001, I=0.2, concentration constants",E3bg,Approximate,H50,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5084,,A -5084,O=C(O)c1cccc2cccnc12,pK1,1.8,25,"C=0.001, I=0.2, concentration constants",E3bg,Approximate,L70,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5084,,A -5085,O=C(CC(=O)C(F)(F)F)c1ccccc1,pK1,6.3,room temp,,E3bg,Uncertain,R19,,,"1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5085,,A -5086,O=[N+]([O-])c1ccc2ccccc2c1O,pK1,5.89,25,C=0.0001,"O5, R4",Approximate,M30,,,"1-Naphthol, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5086,,A -5087,O=[N+]([O-])c1cc(O)c2ccccc2c1,pK1,7.85,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5087,,A -5087,O=[N+]([O-])c1cc(O)c2ccccc2c1,pK1,7.86,25,C=0.001,O5a,Approximate,C79,,,"1-Naphthol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5087,,A -5088,O=[N+]([O-])c1ccc(O)c2ccccc12,pK1,5.73,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5088,,A -5089,O=[N+]([O-])c1c(O)ccc2ccccc12,pK1,5.93,25,C=0.000125,"O5, R4",Approximate,M30,,,"2-Naphthol, 1-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5089,,A -5090,O=[N+]([O-])c1cc(O)cc2ccccc12,pK1,8.09,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5090,,A -5091,N#Cc1ccc(O)c(C=CC(=O)O)c1,pK1,3.46,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(3-cyano-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5091,,A -5092,Cc1cc(=O)oc2cc(O)c(Cl)cc12,pK1,6.1,25,C=0.0001,O5,Approximate,M63,,,"2H-Benzopyran-2-one, 6-chloro-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5092,,A -5093,O=C(O)c1nnn(-c2ccccc2)c1C(=O)O,pK1,2.13,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4,5-dicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5093,,A -5093,O=C(O)c1nnn(-c2ccccc2)c1C(=O)O,pK2,4.93,25 (assumed),,E3bg,Approximate,H13,,,"1,2,3-Triazole-4,5-dicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5093,,A -5094,O=C1c2ccccc2C(=O)N1CC([N+](=O)[O-])[N+](=O)[O-],pK1,3.17,20,,O5,Approximate,T58a,,,"phthalimide, N-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5094,,A -5095,O=C(O)c1ccn(-c2ccccc2)n1,pK1,3.6,20,C=0.0025,E3bg,Uncertain,T1,,,"3-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5095,,A -5096,O=C(O)c1cnn(-c2ccccc2)c1,pK1,4.40-4.80,20,Based on value in 50% ethanol,E3bg,Very uncertain,T1,,,"4-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5096,,A -5097,O=C(O)c1ccnn1-c1ccccc1,pK1,2.7,20,C=0.0025,E3bg,Uncertain,T1,,,"5-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5097,,A -5098,ON=Cc1ccc2cccc(O)c2n1,pK1,1.56,20,"I=0.2 (ref: H2O, CHCl3)",DIS,Uncertain,R50,,,"2-Quinolinecarbaldehyde oxime, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5098,,A -5098,ON=Cc1ccc2cccc(O)c2n1,pK2,9.04,20,"I=0.2 (ref: H2O, CHCl3)",DIS,Uncertain,R50,,,"2-Quinolinecarbaldehyde oxime, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5098,,A -5099,Cc1ccc2c(N=O)ccc(O)c2n1,pK1,3.14,25,,E & O,,A83,,,"8-Quinolinol, 2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5099,,A -5099,Cc1ccc2c(N=O)ccc(O)c2n1,pK2,7.48,25,,E & O,,A83,,,"8-Quinolinol, 2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5099,,A -5100,O=c1[nH]c(O)c(-c2ccccc2)c(=O)[nH]1,pK1,3.75,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5100,,A -5102,O=S(=O)(O)c1c(O)ccc2ccccc12,pK2,11.38,21,"I=0.15, mixed constant",O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5102,,A -5103,O=S(=O)(O)c1ccc(O)c2ccccc12,pK2,8.32,25,C=0.004,E3bg,Approximate,M29,,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5103,,A -5103,O=S(=O)(O)c1ccc(O)c2ccccc12,pK2,8.47,21,C=0.004,O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5103,,A -5103,O=S(=O)(O)c1ccc(O)c2ccccc12,pK2,8,20,C=0.00004 and 0.00005,O5,Uncertain,S106,,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5103,,A -5104,O=S(=O)(O)c1cccc2c(O)cccc12,pK2,9.11,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5104,,A -5105,O=S(=O)(O)c1cccc2ccc(O)cc12,pK2,9.48,21,"I=0.02, mixed constant",O5,Uncertain,G13,,,"1-Naphthalenesulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5105,,A -5106,O=S(=O)(O)c1cccc2cccc(O)c12,pK2,13.02,21,"I=0.1, mixed constant",O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5106,,A -5107,O=S(=O)(O)c1ccc2ccccc2c1O,pK2,9.47,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"2-Naphthalenesulfonic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5107,,A -5108,O=S(=O)(O)c1cc(O)c2ccccc2c1,pK2,8.5,20,"C=0.00004 & 0.00005, mixed constant",O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5108,,A -5109,O=S(=O)(O)c1ccc2cc(O)ccc2c1,pK2,9.13,25,C=0.004,E3bg,Approximate,M29,,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5109,,A -5109,O=S(=O)(O)c1ccc2cc(O)ccc2c1,pK2,9.14,21,"I=0.02, mixed constant",O5,Uncertain,G13,,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5109,,A -5109,O=S(=O)(O)c1ccc2cc(O)ccc2c1,pK2,8.9,20,"C=0.00004 and 0.00005, mixed constant",O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5109,,A -5110,O=S(=O)(O)c1ccc2ccc(O)cc2c1,pK2,9.35,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"2-Naphthalenesulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5110,,A -5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,pK2,8.09,25,I=0.1(KCl),E3bg,Approximate,O11,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5111,,A -5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,pK3,11.85,25 (assumed),I=0.1(KCl),E3bg,Uncertain,O11,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5111,,A -5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,pK2,8.19,20-25,I=0.1(KNO3),E3bg,Uncertain,B29,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5111,,A -5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,pK3,12.16,20-25,I=0.1(KNO3),E3bg,Uncertain,B29,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5111,,A -5112,O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21,pK1,5.12,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5,7-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5112,,A -5112,O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21,pK1,4.98,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5,7-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5112,,A -5113,O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1,pK3,8.7,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,3-Naphthalenedisulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5113,,A -5113,O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1,pK3,8.99,21,"I=0.02, mixed constant",O5,Uncertain,G13,,,"1,3-Naphthalenedisulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5113,,A -5114,O=S(=O)(O)c1cc(O)cc2c(S(=O)(=O)O)cccc12,pK3,8.7,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,5-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5114,,A -5115,O=S(=O)(O)c1ccc(O)c2c(S(=O)(=O)O)cccc12,pK3,10.5,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,5-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5115,,A -5116,O=S(=O)(O)c1ccc2c(S(=O)(=O)O)ccc(O)c2c1,pK3,7.6,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,6-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5116,,A -5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,pK3,9.62,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5117,,A -5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,pK3,9.52,25,C=0.004,E3bg,Approximate,M29,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5117,,A -5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,pK3,9.23,25,"C=0.02, I=0.1(NaClO4), mixed constant",E3bg,Approximate,B11,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5117,,A -5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,pK3,9.3,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5117,,A -5118,O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1,pK3,8.64,21,"C=0.00004, I=0.25, mixed constant",O5,Approximate,G13,,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5118,,A -5118,O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1,pK3,8.1,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5118,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK1,0.61,not_stated,"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK2,0.73,not_stated,"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK3,5.45,not_stated,"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK3,5.36,20-25,I=0.1(KNO3),E3bg,Uncertain,B29,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK1,15.6,20-25 (assumed),I=0.1(KNO3),O7,Very uncertain,B29,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK3,5.56,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B12,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK2,12.99,25 (assumed),"I=0.1(NaClO4), mixed constants",E3bg,Very uncertain,B12,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK3,5.38,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK3,5.44,16-23,"C=0.00005, I=0.1(NaClO4), mixed constant",O5,Uncertain,S5,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK3,5.36,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,B31,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,pK4,15.6,20,"I=0.1(KCl), mixed constant",O7,Very uncertain,H28,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Chromotropic acid,serjeant,serjeant5119,,A -5120,CC(=O)c1c[nH]c2ccccc12,pK1,12.99,25,C=0.0001,O7,Uncertain,T21,,,"ethanone, 1-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Indole, 3-acetyl",serjeant,serjeant5120,,A -5120,CC(=O)c1c[nH]c2ccccc12,pK(NH),12.99,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"ethanone, 1-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Indole, 3-acetyl",serjeant,serjeant5120,,A -5121,Cc1[nH]c2ccccc2c1C=O,pK1,12.47,25,C=0.0001,O5,Approximate,T21,,,"3-Indolecarbaldehyde, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5121,,A -5122,Nc1cc(O)c2ccccc2c1,pK1,4.08,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5122,,A -5122,Nc1cc(O)c2ccccc2c1,pK2,9.36,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5122,,A -5123,Nc1cc(O)cc2ccccc12,pK1,3.45,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5123,,A -5123,Nc1cc(O)cc2ccccc12,pK2,9.84,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5123,,A -5124,Cc1nc2ccccc2cc1O,pK1,5.61,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"3-Quinolinol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5124,,A -5124,Cc1nc2ccccc2cc1O,pK2,10.16,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"3-Quinolinol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5124,,A -5125,c1coc(CNc2ncnc3nc[nH]c23)c1,pK1,3.8,,C=0.00006,O5,Uncertain,M78,,,"6-Purinylamine, N-furfuryl-","['OPSIN_name1', 'OPSIN_nickname2', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Kinetin; N6-Furfuryladenine,serjeant,serjeant5125,,A -5125,c1coc(CNc2ncnc3nc[nH]c23)c1,pK2,10.0,,C=0.00006,O5,Uncertain,M78,,,"6-Purinylamine, N-furfuryl-","['OPSIN_name1', 'OPSIN_nickname2', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Kinetin; N6-Furfuryladenine,serjeant,serjeant5125,,A -5126,O=C(O)Cc1c[nH]c2ccccc12,pK1,4.54,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5126,,A -5126,O=C(O)Cc1c[nH]c2ccccc12,pK1,4.36,20 (assumed),I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5126,,A -5126,O=C(O)Cc1c[nH]c2ccccc12,pK2(NH),16.9,25,"In aq. KOH, H_scale",O7,Very uncertain,Y3,,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5126,,A -5127,Cc1c(-c2ccccc2)[nH]oc1=O,pK1,4.73,20,,O5,Approximate,B110,,,"isoxazol-5(2H)-one, 4-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5127,,A -5128,O=C1CC(c2ccccc2)C(=O)N1,pK1,8.73,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F27, F29",,,"2,5-Pyrrolidinedione, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5128,,A -5129,CC1=NOC(=O)C1=NNc1ccccc1,pK1,6.7,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4,5-dihydro-3-methyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5129,,A -5130,O=c1[nH]nc(Cc2ccccc2)c(=O)[nH]1,pK1,7.43,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5130,,A -5131,Cc1c(C(=O)O)nnn1-c1ccccc1,pK1,3.73,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5131,,A -5132,O=C(O)C1CC1c1cccc(Cl)c1,pK(trans),4.51,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5132,,A -5133,O=C(O)C1CC1c1ccc(Cl)cc1,pK(trans),4.53,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5133,,A -5134,COc1ccc2[nH]c(C(=O)O)cc2c1,pK(NH),17.03,25,"aq. KOH, H= scale",O7,Uncertain,Y3,,,"2-Indolecarboxylic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5134,,A -5135,O=C(O)C1CC1c1cccc([N+](=O)[O-])c1,pK(trans),4.41,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5135,,A -5136,O=C(O)C1CC1c1ccc([N+](=O)[O-])cc1,pK(trans),4.45,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5136,,A -5137,NC(=O)c1ccc(O)c(C=CC(=O)O)c1,pK(cis),3.63,30,Estimated value of mixed constant,,Uncertain,H36,,,"propenoic acid, 3-(3-carbamoyl-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5137,,A -5138,O=C1CCCc2c([N+](=O)[O-])ccc(O)c21,pK1,8.59,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5138,,A -5138,O=C1CCCc2c([N+](=O)[O-])ccc(O)c21,pK1,8.41,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5138,,A -5139,O=C1CCCc2ccc([N+](=O)[O-])c(O)c21,pK1,7.95,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5139,,A -5139,O=C1CCCc2ccc([N+](=O)[O-])c(O)c21,pK1,7.77,25 (assumed),"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5139,,A -5140,O=P(O)(O)Oc1cccc2ccccc12,pK1,0.97,26,"C=0.1, I=0.1, pK1 was determined in 10% dioxane-wate Value was corrected to 100% water",E3bg,Uncertain,C31,,,1-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5140,,A -5140,O=P(O)(O)Oc1cccc2ccccc12,pK2,5.85,26 (assumed),"C=0.01, I=0.1",E3bg,Approximate,C31,,,1-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5140,,A -5141,O=P(O)(O)Oc1ccc2ccccc2c1,pK1,1.25,26,"C=0.1, I=0.1, pK1 was determined in 10% dioxane-water Value was corrected to 100% water",E3bg,Uncertain,C31,,,2-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5141,,A -5141,O=P(O)(O)Oc1ccc2ccccc2c1,pK2,5.83,26 (assumed),"C=0.01, I=0.1",E3bg,Approximate,C31,,,2-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5141,,A -5142,O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1,pK1,3.51,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5142,,A -5142,O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1,pK2,5.08,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5142,,A -5143,CC1=NN(c2ccccc2)C(=O)C1,pK1,7.16,20,C=0.0025,E3bg,Uncertain,T1,,,"2-Pyrazolin-5-one, 3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5143,,A -5144,CC1=NNC(=O)C1=NNc1ccccc1,pK1,8.7,20,C=0.000002,O5,Uncertain,L16,,,"2-Pyrazolin-5-one, 3-methyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5144,,A -5145,CCc1cc2c(O)cccc2s1,pK1,9.32,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-4-ol, 2-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5145,,A -5146,CCc1ccc(O)c2ccsc12,pK1,9.41,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-4-ol, 7-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5146,,A -5147,Cc1sc2ccc(O)cc2c1C,pK1,10.03,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-5-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5147,,A -5148,Cc1csc2c(C)cc(O)cc12,pK1,10.09,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-5-ol, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5148,,A -5149,Cc1sc2cc(O)ccc2c1C,pK1,9.84,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-6-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5149,,A -5150,Cc1sc2c(O)cccc2c1C,pK1,8.8,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-7-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5150,,A -5151,O=C(Cc1c[nH]c2ccccc12)NO,pK1,9.58,,I=0.2(NaCl),E3bg,Uncertain,C72,,,"acetohydroxamic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5151,,A -5153,CCOC(=O)c1nc2c(C)nc[nH]c-2nc1=O,pK1,5.74,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"Ethyl 1,7-dihydro-4-methyl-7-oxopteridine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5153,,A -5154,CCOC(=O)Cc1nc2c(=O)[nH]cnc2[nH]c1=O,pK1,6.23,20,C=0.002,E3bg,Approximate,A22,,,"Ethyl 2-(3,4,7,8-tetrahydro-4,7-dioxo-6-pteridinyl)acetate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5154,,A -5154,CCOC(=O)Cc1nc2c(=O)[nH]cnc2[nH]c1=O,pK2,9.62,20,C=0.002,E3bg,Approximate,A22,,,"Ethyl 2-(3,4,7,8-tetrahydro-4,7-dioxo-6-pteridinyl)acetate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5154,,A -5155,O=C(O)CSC(C(=O)O)c1ccccc1,pK1,2.98,25,,E3ag,Approximate,"S92, S93",,,"3-Thiapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5155,,A -5155,O=C(O)CSC(C(=O)O)c1ccccc1,pK2,4.65,25,,E3ag,Approximate,"S92, S93",,,"3-Thiapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5155,,A -5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,pK1,4.41,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5156,,A -5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,pK1,4.61,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5156,,A -5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,pK1,4.45,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5156,,A -5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,pK1,4.29,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5156,,A -5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,pK1,4.14,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5156,,A -5157,Cn1c(=O)c2nc(C(=O)O)c(=O)n(C)c2n(C)c1=O,pK1,2.82,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3,8-trimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5157,,A -5158,COc1nc2c(nc1C(=O)O)c(=O)n(C)c(=O)n2C,pK1,2.5,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5158,,A -5159,CC(=O)CC(=O)Nc1ccccc1,pK1,10.68,20,I=0.1,O5,Approximate,M16,,,"butanamide, 3-oxo-N-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetoacetanilide,serjeant,serjeant5159,,A -5159,CC(=O)CC(=O)Nc1ccccc1,pK1,10.48,22,"5% ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 3-oxo-N-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Acetoacetanilide,serjeant,serjeant5159,,A -5160,CC(=O)Nc1c(C)cccc1C(=O)O,pK1,4.05,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-acetylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5160,,A -5161,CC(=O)Nc1cc(C)ccc1C(=O)O,pK1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,P25,,,"benzoic acid, 2-acetylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5161,,A -5162,CC(=O)Nc1ccc(C)cc1C(=O)O,pK1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-acetylamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5162,,A -5163,CC(=O)Nc1cccc(C)c1C(=O)O,pK1,3.28,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-acetylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5163,,A -5164,CC(=O)Nc1cccc(C(=O)O)c1C,pK1,3.55,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-acetylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5164,,A -5165,CC(=O)Nc1ccc(C)c(C(=O)O)c1,pK1,3.82,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-acetylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5165,,A -5166,CC(=O)Nc1ccc(C(=O)O)c(C)c1,pK1,4.12,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-acetylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5166,,A -5167,CNc1ccc(C(=O)OCC(=O)O)cc1,pK(NMe+),2.39,,,E,,C74,,,"acetic acid, 2-(4-(N-methylamino)benzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5167,,A -5167,CNc1ccc(C(=O)OCC(=O)O)cc1,pK(COOH),3.44,,,E,,C74,,,"acetic acid, 2-(4-(N-methylamino)benzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5167,,A -5168,O=C(O)CN(CC(=O)O)c1ccccc1,pK1,2.51,30,"I=0.1(KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phenyl",serjeant,serjeant5168,,A -5168,O=C(O)CN(CC(=O)O)c1ccccc1,pK2,5.17,30,"I=0.1(KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phenyl",serjeant,serjeant5168,,A -5168,O=C(O)CN(CC(=O)O)c1ccccc1,pK1,2.4,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phenyl",serjeant,serjeant5168,,A -5168,O=C(O)CN(CC(=O)O)c1ccccc1,pK2,4.96,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-phenyl",serjeant,serjeant5168,,A -5169,COc1cc(NC(C)=O)ccc1C(=O)O,pK1,4.18,,,O5,,L56,,,"benzoic acid, 4-acetylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5169,,A -5171,NC(Cc1cccc(C(=O)O)c1)C(=O)O,pK1(L-isomer),1.5,,Conditions not stated,E3bg,Very uncertain,T25,,,"propanoic acid, 2-amino-3-(3-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5171,,A -5171,NC(Cc1cccc(C(=O)O)c1)C(=O)O,pK2(L-isomer),3.9,,Conditions not stated,E3bg,Very uncertain,T25,,,"propanoic acid, 2-amino-3-(3-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5171,,A -5172,CC(Nc1ccccc1C(=O)O)C(=O)O,pK1,3.12,20,I=0.1(KCl),E3bg,Approximate,I18,,,"propanoic acid, 2-(2-carboxyphenyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5172,,A -5172,CC(Nc1ccccc1C(=O)O)C(=O)O,pK2,5.01,20,I=0.1(KCl),E3bg,Approximate,I18,,,"propanoic acid, 2-(2-carboxyphenyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5172,,A -5173,O=C(O)C[As](CC(=O)O)c1ccccc1,pK1,3.60,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Arsinodiacetic acid, As-phenyl",serjeant,serjeant5173,,A -5173,O=C(O)C[As](CC(=O)O)c1ccccc1,pK2,5.03,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Arsinodiacetic acid, As-phenyl",serjeant,serjeant5173,,A -5173,O=C(O)C[As](CC(=O)O)c1ccccc1,pK1,3.61,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Arsinodiacetic acid, As-phenyl",serjeant,serjeant5173,,A -5173,O=C(O)C[As](CC(=O)O)c1ccccc1,pK2,4.93,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Arsinodiacetic acid, As-phenyl",serjeant,serjeant5173,,A -5174,O=C(O)CN(CC(=O)O)c1ccccc1O,pK1,2.98,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,serjeant5174,,A -5174,O=C(O)CN(CC(=O)O)c1ccccc1O,pK2,5.43,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,serjeant5174,,A -5174,O=C(O)CN(CC(=O)O)c1ccccc1O,pK3,11.08,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,serjeant5174,,A -5174,O=C(O)CN(CC(=O)O)c1ccccc1O,pK1,2.98,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,serjeant5174,,A -5174,O=C(O)CN(CC(=O)O)c1ccccc1O,pK2,5.43,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,serjeant5174,,A -5174,O=C(O)CN(CC(=O)O)c1ccccc1O,pK3,11.08,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,serjeant5174,,A -5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,pK1,2.0,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5175,,A -5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,pK2,3.4,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5175,,A -5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,pK3,9.3,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5175,,A -5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,pK4,>12,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5175,,A -5176,CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],pK1,1.59,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 3-tert-butyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5176,,A -5178,NCCc1c[nH]c2ccc(O)cc12,pK(NH),18.25,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"indol-5-ol, 3-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Serotonine,serjeant,serjeant5178,,A -5179,N#CC1C(=O)NC(=O)C12CCCCC2,pK(NH),7.09,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"2-Azaspiro[4.5]decane-4-carbonitrile, 1,3-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5179,,A -5184,C=CCC1(CC=C)C(=O)NC(=O)NC1=O,pK1,7.79,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diallyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5184,,A -5186,CCOc1ccccc1[Se]CC(=O)O,pK1,3.9,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-ethoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5186,,A -5187,CCOc1ccc([Se]CC(=O)O)cc1,pK1,3.86,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-ethoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5187,,A -5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,pK1,2.6,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,T27,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,serjeant5188,,A -5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,pK2,8.21,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,T27,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,serjeant5188,,A -5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,pK1,2.85,20,"I=0.1((CH3)4NNO3), concentration constants",E3bg,Approximate,I10,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,serjeant5188,,A -5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,pK2,8.25,20,"I=0.1((CH3)4NNO3), concentration constants",E3bg,Approximate,I10,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,serjeant5188,,A -5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,pK1,3.06,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,serjeant5188,,A -5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,pK2,8.22,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,serjeant5188,,A -5190,Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-],pK1,3.958,25,C=0.0001,O5a,Reliable,R30,,,"phenol, 2-isopropyl-5-methyl-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5190,,A -5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,pK1,5.67,25,,E3bg,Approximate,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,serjeant5194,,A -5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,pK3,12.85,10,,CAL,Approximate,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,serjeant5194,,A -5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,pK3,12,25,,CAL,Uncertain,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,serjeant5194,,A -5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,pK3,11.76,40,,CAL,Uncertain,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,serjeant5194,,A -5195,CC(C)(C)c1ccc(O)c(Cl)c1,pK1,8.58,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 4-tert-butyl-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5195,,A -5196,Cc1cc(O)c(C(C)C)cc1Cl,pK1,9.98,20,,O5,Approximate,D31,,,"phenol, 4-chloro-5-methyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5196,,A -5197,N#CC12CCC(C(=O)O)(CC1)CC2,pK1,4.545,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-cyano-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5197,,A -5199,NCCC(C(=O)O)c1ccccc1,pK1,3.75,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5199,,A -5199,NCCC(C(=O)O)c1ccccc1,pK2,10.50,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5199,,A -5200,NCC(CC(=O)O)c1ccccc1,pK1,4.07,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5200,,A -5200,NCC(CC(=O)O)c1ccccc1,pK2,9.95,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5200,,A -5201,NC(CCC(=O)O)c1ccccc1,pK1,4.18,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5201,,A -5201,NC(CCC(=O)O)c1ccccc1,pK2,9.41,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5201,,A -5202,CCc1cc(O)cc(CC)c1N=O,pK1,8.34,25,"C=0.04, mixed constant",E3bg,Uncertain,V8,,,"phenol, 3,5-diethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5202,,A -5203,NCc1ccccc1CCC(=O)O,pK1,4.22,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-(2-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5203,,A -5204,NCc1ccc(CCC(=O)O)cc1,pK1,4.28,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5204,,A -5205,CCc1cc([N+](=O)[O-])cc(CC)c1O,pK1,7.73,25,"C=0.04, mixed constant",E3bg,Uncertain,V8,,,"phenol, 2,6-diethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5205,,A -5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK1,3.5,25,,E3bg,Approximate,C52,Thermodynamic quantities are also given,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5206,,A -5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK1,3.6,25,I=0.1,E3bg,Approximate,W3,,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5206,,A -5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK1,3.5,,Conditions not stated,E3bg/O5,Uncertain,K34,,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5206,,A -5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK2,12.35,25,Conditions not stated,CAL,Approximate,"I33, I34",Thermodynamic quantities are also given,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5206,,A -5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK2,12.34,25,Conditions not stated,CAL,Approximate,C51,,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5206,,A -5209,CN1C(=O)CC(O)(N(CC(=O)O)CC(=O)O)N(C)C1=O,pK1,2.05,20,I=0.1((CH3)4NNO3),E3bg,Uncertain,I9,,,"iminodiacetic acid, N-(1,2,3,4-tetrahydro-6-hydroxy-1,3-dimethyl-2,4-dioxopyrimidin-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5209,,A -5209,CN1C(=O)CC(O)(N(CC(=O)O)CC(=O)O)N(C)C1=O,pK2,2.67,20 (assumed),I=0.1((CH3)4NNO3),E3bg,Approximate,I9,,,"iminodiacetic acid, N-(1,2,3,4-tetrahydro-6-hydroxy-1,3-dimethyl-2,4-dioxopyrimidin-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5209,,A -5209,CN1C(=O)CC(O)(N(CC(=O)O)CC(=O)O)N(C)C1=O,pK3,10.12,20 (assumed),I=0.1((CH3)4NNO3),E3bg,Approximate,I9,,,"iminodiacetic acid, N-(1,2,3,4-tetrahydro-6-hydroxy-1,3-dimethyl-2,4-dioxopyrimidin-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5209,,A -5209,CN1C(=O)CC(O)(N(CC(=O)O)CC(=O)O)N(C)C1=O,pK1,2.05,20,"I=0.1, titration with (CH3)4NOH",E,,F38,,,"iminodiacetic acid, N-(1,2,3,4-tetrahydro-6-hydroxy-1,3-dimethyl-2,4-dioxopyrimidin-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5209,,A -5209,CN1C(=O)CC(O)(N(CC(=O)O)CC(=O)O)N(C)C1=O,pK2,2.67,20,"I=0.1, titration with (CH3)4NOH",E,,F38,,,"iminodiacetic acid, N-(1,2,3,4-tetrahydro-6-hydroxy-1,3-dimethyl-2,4-dioxopyrimidin-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5209,,A -5209,CN1C(=O)CC(O)(N(CC(=O)O)CC(=O)O)N(C)C1=O,pK3,10.12,20,"I=0.1, titration with (CH3)4NOH",E,,F38,,,"iminodiacetic acid, N-(1,2,3,4-tetrahydro-6-hydroxy-1,3-dimethyl-2,4-dioxopyrimidin-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5209,,A -5212,CCC(O)(C(=N)N)c1ccccc1,pK1,11.06,25,"I=0.1(KCl) -Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"butanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5212,,A -5212,CCC(O)(C(=N)N)c1ccccc1,pK2,12.86,25,"I=0.1(KCl) -Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"butanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5212,,A -5213,O=S(O)CCCCc1ccccc1,pK1,2.23,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,"butanesulfinic acid, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5213,,A -5214,C[Si](C)(C)c1cccc(C(=O)O)c1,pK1,4.089,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5214,,A -5214,C[Si](C)(C)c1cccc(C(=O)O)c1,pK1,4.24,25,C=0.00001,O5,Approximate,B60,,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5214,,A -5214,C[Si](C)(C)c1cccc(C(=O)O)c1,pK1,4.140,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5214,,A -5214,C[Si](C)(C)c1cccc(C(=O)O)c1,pK1,4.121,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5214,,A -5214,C[Si](C)(C)c1cccc(C(=O)O)c1,pK1,4.054,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5214,,A -5214,C[Si](C)(C)c1cccc(C(=O)O)c1,pK1,4.032,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5214,,A -5214,C[Si](C)(C)c1cccc(C(=O)O)c1,pK1,3.996,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5214,,A -5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,pK1,4.198,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5215,,A -5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,pK1,4.27,25,C=0.00001,O5,Approximate,B60,,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5215,,A -5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,pK1,4.269,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5215,,A -5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,pK1,4.229,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5215,,A -5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,pK1,4.150,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5215,,A -5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,pK1,4.118,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5215,,A -5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,pK1,4.086,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5215,,A -5216,C=CCC1(C(C)C)C(=O)NC(=O)NC1=O,pK1,7.91,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5216,,A -5218,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,pK2,9.65,20,I=1.0(NaNO3),E3bg,Approximate,F19,,,"uridine, 2'-deoxy-5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thymidine,serjeant,serjeant5218,,A -5218,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,pK2,9.8,,Conditions not stated,O5,Uncertain,L8,,,"uridine, 2'-deoxy-5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Thymidine,serjeant,serjeant5218,,A -5219,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,pK1,9.68,not_stated,I=0.05,O5,Uncertain,F33,,,"uridine, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,1-β-D-Ribofuranosylthymine,serjeant,serjeant5219,,A -5220,Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O,pK1,9.75,not_stated,I=0.05,O5,Uncertain,F33,,,1-β-D-Xylofuranosylthymine,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5220,,A -5225,Cc1ccc(O)c(CN(C)C)c1,pK1,8.7,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5225,,A -5226,Cc1cccc(CN(C)C)c1O,pK1,8.3,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5226,,A -5227,CCCN(O)N=Nc1ccc(C)cc1,pK1,12.79,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-propyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5227,,A -5228,CC(C)(O)CCNc1ncnc2nc[nH]c12,pK1,4.96,22,,E3bg,Approximate,M53,,,"2-Butanol, 4-(6-purinyl)amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5228,,A -5229,COc1ccc(O)c(CN(C)C)c1,pK1,8.62,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5229,,A -5230,COc1cccc(CN(C)C)c1O,pK1,8.42,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5230,,A -5231,Nc1c(C(=O)O)ncn1C1CCCCC1,pK1,3.18,20,"C=0.0001, I=0.10(NaCl)",O5,Uncertain,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5231,,A -5231,Nc1c(C(=O)O)ncn1C1CCCCC1,pK2,6.94,20,"C=0.0001, I=0.10(NaCl)",O5,Uncertain,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5231,,A -5231,Nc1c(C(=O)O)ncn1C1CCCCC1,pK1,3.17,20 (assumed),"C=0.01, mixed constants",E3bg,Approximate,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5231,,A -5231,Nc1c(C(=O)O)ncn1C1CCCCC1,pK2,7.29,20 (assumed),"C=0.01, mixed constants",E3bg,Approximate,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5231,,A -5233,CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,3.85,22,,O5,Uncertain,S141,,,"Cytidine, N(4)-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Pyrimidin-2(1H)-one, 4-methylamino-1-(β-D-ribofuranosyl)-",serjeant,serjeant5233,,A -5234,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,pK1,1.61,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-carboxycyclopentyl)",serjeant,serjeant5234,,A -5234,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,pK2,2.56,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-carboxycyclopentyl)",serjeant,serjeant5234,,A -5234,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,pK3,11.69,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-carboxycyclopentyl)",serjeant,serjeant5234,,A -5235,CCC(N)(CS)c1ccccc1,pK1,7.65,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"butanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5235,,A -5235,CCC(N)(CS)c1ccccc1,pK2,10.15,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"butanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5235,,A -5236,CC(S)(CN)Cc1ccccc1,pK1,8.00,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5236,,A -5236,CC(S)(CN)Cc1ccccc1,pK2,10.86,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5236,,A -5237,CCCc1c(CC)c(=O)[nH]c(=O)n1C,pK1,10.4,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-1-methyl-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5237,,A -5238,CCCc1[nH]c(=O)n(C)c(=O)c1CC,pK1,11.1,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-3-methyl-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5238,,A -5239,CCCCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.92,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-butyl-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5239,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,0.26,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,O18,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,0.96,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,O18,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,2.7,25 (assumed),"C=0.001, I=2.0(HCl-NaCl), concentration constants",E3bg,Uncertain,O18,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,2.02,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M93,Thermodynamic quantities are derived from the results,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,2.66,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M93,Thermodynamic quantities are derived from the results,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK5,6.21,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK6,10.31,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK5,6.14,30,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK6,10.12,30,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK5,5.98,40,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK6,9.91,40,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,2.0,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,2.67,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK5,6.,16,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK6,10.23,16,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,2.2,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,2.7,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK5,6.07,20 (assumed),"I=1.0((CH3)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK6,10.12,20 (assumed),"I=1.0((CH3)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,1.99,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S34,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,2.67,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S34,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK5,6.16,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S34,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK6,10.26,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S34,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,2.60,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,2.67,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK5,6.16,25 (assumed),I=0.1 (KCl),"E3bg, R3g",Approximate,S34,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK6,10.26,25 (assumed),I=0.1 (KCl),"E3bg, R3g",Approximate,S34,,"- Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,serjeant5240,,A -5241,CN(C)C12CCC(C(=O)O)(CC1)C2,pK1,3.716,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5241,,A -5242,CCCCCCCc1n[nH]c(=O)[nH]c1=O,pK1,7.8,not_stated,,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-heptyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5242,,A -5243,O=C(O)CN(CC(=O)O)C1CCCCC1,pK1,1.62,25,"I=0.5(NaClO4), concentration constants",E3bg,Uncertain,F49,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-cyclohexyl",serjeant,serjeant5243,,A -5243,O=C(O)CN(CC(=O)O)C1CCCCC1,pK2,2.22,25 (assumed),"I=0.5(NaClO4), concentration constants",E3bg,Approximate,F49,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-cyclohexyl",serjeant,serjeant5243,,A -5243,O=C(O)CN(CC(=O)O)C1CCCCC1,pK3,10.59,25 (assumed),"I=0.5(NaClO4), concentration constants",E3bg,Approximate,F49,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-cyclohexyl",serjeant,serjeant5243,,A -5243,O=C(O)CN(CC(=O)O)C1CCCCC1,pK2,2.15,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-cyclohexyl",serjeant,serjeant5243,,A -5243,O=C(O)CN(CC(=O)O)C1CCCCC1,pK3,10.81,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-cyclohexyl",serjeant,serjeant5243,,A -5243,O=C(O)CN(CC(=O)O)C1CCCCC1,pK2,2.15,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-cyclohexyl",serjeant,serjeant5243,,A -5243,O=C(O)CN(CC(=O)O)C1CCCCC1,pK3,10.81,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-cyclohexyl",serjeant,serjeant5243,,A -5244,CCOC(=O)NCc1c(NC(=O)OCC)nnn1C,pK1,12.94,20,C=0.0001,O5,Approximate,A20,,,"Ethyl (5-(ethoxycarbonylaminomethyl)-1-methyl-1,2,3-triazol-4-yl)aminomethanoate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5244,,A -5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,pK1,2.32,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,serjeant5245,,A -5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,pK2,9.57,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,serjeant5245,,A -5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,pK1,2.32,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,serjeant5245,,A -5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,pK2,9.57,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,serjeant5245,,A -5246,O=C(O)CN(CC(=O)O)CC1CCCCO1,pK1,1.88,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I11,,,"3-Azapentanedioic acid, 3-(tetrahydropyran-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(tetrahydropyran-2-yl)methyl",serjeant,serjeant5246,,A -5246,O=C(O)CN(CC(=O)O)CC1CCCCO1,pK2,9.04,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I11,,,"3-Azapentanedioic acid, 3-(tetrahydropyran-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(tetrahydropyran-2-yl)methyl",serjeant,serjeant5246,,A -5247,CCOC(=O)CCC(=O)C(N)C(=O)OCC,pK1,5.82,22,,E3bg,Uncertain,L7,,,Diethyl 2-amino-3-oxohexanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5247,,A -5247,CCOC(=O)CCC(=O)C(N)C(=O)OCC,pK2,10.4,22,,E3bg,Uncertain,L7,,,Diethyl 2-amino-3-oxohexanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5247,,A -5249,CC(C)(C)C1CCNC(C(=O)O)C1,pK1(cis),2.40,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5249,,A -5249,CC(C)(C)C1CCNC(C(=O)O)C1,pK2(cis),10.87,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5249,,A -5249,CC(C)(C)C1CCNC(C(=O)O)C1,pK1(trans),2.59,20 (assumed),C=0.003,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5249,,A -5249,CC(C)(C)C1CCNC(C(=O)O)C1,pK2(trans),10.74,20 (assumed),C=0.003,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5249,,A -5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.55,5,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5252,,A -5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.48,20,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5252,,A -5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.36,40,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5252,,A -5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],pK1,5.24,60,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5252,,A -5253,CCCCCCCCCC(=O)NO,pK1,9.66,,,,,V12,,,Decanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5253,,A -5256,CCCCOP(=O)(CC(=O)O)OCCCC,pK1,3.58,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,"acetic acid, 2-dibutoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5256,,A -5257,OCCN(CCO)CCN(CCO)CCO,pK1,4.37,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,serjeant5257,,A -5257,OCCN(CCO)CCN(CCO)CCO,pK2,8.38,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,serjeant5257,,A -5257,OCCN(CCO)CCN(CCO)CCO,pK1,4.45,25,I=0.5(KNO3),E3bg,Approximate,P17,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,serjeant5257,,A -5257,OCCN(CCO)CCN(CCO)CCO,pK2,8.45,25,I=0.5(KNO3),E3bg,Approximate,P17,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,serjeant5257,,A -5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,pK1,2.1,,"Average of values at 25, 37, 50 deg",E3bg,Very uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5258,,A -5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,pK2,3.27,,Extrapolated from values at I=0.1-1.0(N(CH3)4Br),E3bg,Uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5258,,A -5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,pK3,7.93,,Extrapolated from values at I=0.1-1.0(N(CH3)4Br),E3bg,Uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5258,,A -5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,pK4,8.94,,Extrapolated from values at I=0.1-1.0(N(CH3)4Br),E3bg,Uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5258,,A -5259,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl,pK3,3.12,20,"C=0.00005, mixed constant",O5,Uncertain,B34,,,"2,7-Naphthalenedisulfonic acid, 3,6-dichloro-4,5-dihydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5259,,A -5260,O=C1NC(=S)SC1=Cc1ccccc1,pK1,7.58,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-benzylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5260,,A -5261,O=C1C(=NO)C=C(S(=O)(=O)O)c2ccccc21,pK2,6.5,25,,E3bg,,M28,,,"1-Naphthalenesulfonic acid, 3,4-dihydro-3-hydroxyimino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5261,,A -5262,O=Nc1ccc2c(S(=O)(=O)O)cccc2c1O,pK1,7.32,25,I=0.007-1.9,"E3bg, R4",Approximate,M35,,,"1-Naphthalenesulfonic acid, 5-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5262,,A -5263,O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O,pK2,3.19,25,I=0.1,E,,M36,,,"1-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5263,,A -5263,O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O,pK2,7.74,25 (assumed),I=0.1,E,,M36,,,"1-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5263,,A -5264,O=Nc1ccc2cc(S(=O)(=O)O)ccc2c1O,pK2,7.02,25,I=0.1(KCl),E,,M38,,,"2-Naphthalenesulfonic acid, 5-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5264,,A -5265,O=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12,pK1,7.6,25,I=0.007-0.5,"E3bg, R4",Approximate,M35,,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5265,,A -5266,O=Nc1c(O)ccc2ccc(S(=O)(=O)O)cc12,pK2,7.31,25,I=0.1 (KCl),E,,M38,,,"2-Naphthalenesulfonic acid, 7-hydroxy-8-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5266,,A -5267,O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O,pK2,7.22,25,I=0.01,E3bg,Approximate,M37,,,"2-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5267,,A -5267,O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O,pK2,6.97,25,"I=0.1, concentration constant",E3bg,Approximate,M37,,,"2-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5267,,A -5268,O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O,pK3,7.32,25,I=0.1,E,,M36,,,"1,5-Naphthalenedisulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5268,,A -5268,O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O,pK3,6.66,25 (assumed),I=0.1,E,,M36,,,"1,5-Naphthalenedisulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5268,,A -5269,O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO,pK3,7.51,25,C=0.0045,E3bg,Approximate,M27,,,"2,7-Naphthalenedisulfonic acid, 3,4-dihydro-4-hydroxyimino-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5269,,A -5269,O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO,pK3,7.51,25,C=0.0045,O5,,M28,,,"2,7-Naphthalenedisulfonic acid, 3,4-dihydro-4-hydroxyimino-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5269,,A -5270,O=c1[nH]c(=S)[nH]c(O)c1-c1ccccc1,pK1,3.9,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-phenyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5270,,A -5272,CC1=NOC(=O)C1=NNc1ccccc1Cl,pK1,6.5,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4-(2-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5272,,A -5273,CC1=NOC(=O)C1=NNc1cccc(Cl)c1,pK1,6.6,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4-(3-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5273,,A -5274,CC1=NOC(=O)C1=NNc1ccc(Cl)cc1,pK1,6.6,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4-(4-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5274,,A -5275,Cc1ccc(O)c(N=Nc2nccs2)c1,pK1,8.95,25+0.5,Mixed constant,E3bg,Uncertain,N30,,,"phenol, 4-methyl-2-(2-thiazolylazo)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5275,,A -5276,O=S(=O)(Nc1ncccn1)c1ccccc1,pK(-SO2NH),5.91,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, N-(2-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5276,,A -5277,COc1ccc(N=Nc2nccs2)c(O)c1,pK1,0.98,not_stated,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,C56,,,"phenol, 5-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,TAMR,serjeant,serjeant5277,,A -5277,COc1ccc(N=Nc2nccs2)c(O)c1,pK2(OH),7.08,,"I=0.1(NaClO4), mixed constant",O5,Uncertain,S95,Value in mixed solvent is also given,,"phenol, 5-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,TAMR,serjeant,serjeant5277,,A -5278,COc1ccc(O)c(N=Nc2nccs2)c1,pK1,-0.3,not_stated,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,C56,,,"phenol, 4-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5278,,A -5278,COc1ccc(O)c(N=Nc2nccs2)c1,pK2(OH),8.12,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,S95,Value in mixed solvent is also given,,"phenol, 4-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5278,,A -5279,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,pK2,4.63,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5279,,A -5279,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,pK3,8.72,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5279,,A -5280,Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,pK3,2.49,25,"C=0.02, I=0.1(NaClO4), mixed constant",E3bg,Approximate,B11,,,"2,7-Naphthalenedisulfonic acid, 3-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5280,,A -5280,Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,pK4,8.54,25 (assumed),"C=0.02, I=0.1(NaClO4), mixed constant",E3bg,Uncertain,B11,,,"2,7-Naphthalenedisulfonic acid, 3-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5280,,A -5281,CC(=O)C(Cl)C(=O)Nc1ccccc1,pK1,8.4,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-chloro-3-oxo-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5281,,A -5282,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,pK(-SO2NH-),6.35,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N-(2-pyrimidinyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Sulfadiazin,serjeant,serjeant5282,,A -5284,O=C(O)CN(CC(=O)O)c1ccccc1S,pK1,2.85,20,I=0.1 (KCl),E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-mercaptophenyl)",serjeant,serjeant5284,,A -5284,O=C(O)CN(CC(=O)O)c1ccccc1S,pK2,6.30,20,I=0.1 (KCl),E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-mercaptophenyl)",serjeant,serjeant5284,,A -5284,O=C(O)CN(CC(=O)O)c1ccccc1S,pK3,9.54,20,I=0.1 (KCl),E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-mercaptophenyl)",serjeant,serjeant5284,,A -5285,O=C(O)CN(CC(=O)O)CC(=O)c1cccs1,pK1,1.95,25,I=0.1(KNO3),E3bg,Uncertain,A64,,,"3-Azapentanedioic acid, 3-(2-thenoylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-thenoylmethyl)",serjeant,serjeant5285,,A -5285,O=C(O)CN(CC(=O)O)CC(=O)c1cccs1,pK2,7.46,25 (assumed),I=0.1(KNO3),E3bg,Approximate,A64,,,"3-Azapentanedioic acid, 3-(2-thenoylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-thenoylmethyl)",serjeant,serjeant5285,,A -5286,Cn1c(Cl)cc2c(c1=O)CCCC2,pK(NH),-0.97,20,C=0.00005,O5,Uncertain,S74,,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5286,,A -5287,O=c1[nH]c(=S)[nH]c(O)c1C1=CCCCC1,pK1,7.11,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 5-(1-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5287,,A -5287,O=c1[nH]c(=S)[nH]c(O)c1C1=CCCCC1,pK2,>13,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 5-(1-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5287,,A -5288,O=c1[nH]c(=S)[nH]c(O)c1C1C=CCCC1,pK1,2.35,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 5-(2-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5288,,A -5288,O=c1[nH]c(=S)[nH]c(O)c1C1C=CCCC1,pK2,11.31,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 5-(2-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5288,,A -5289,Cc1cc2sc(C)cc2c(C)[nH+]1.[Cl-],pK1,6.77,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5289,,A -5290,C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O,pK1,7.72,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5290,,A -5293,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]c1=S,pK1,7.7,,Conditions not stated,O5,Uncertain,F1,,,"thymidine, 2,4-dithio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5293,,A -5295,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=S,pK1,7.7,,Conditions not stated,O5,Uncertain,F1,,,"uridine, 5-methyl-2,4-dithio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5295,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK3,4.20,0.4,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,6.51,0.4,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK3,4.09,12,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,6.48,12,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK3,3.93,25,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,6.44,25,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK3,3.73,40,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,6.41,40,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK3,3.99,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,6.35,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK3,4.1,20,I=0.1(NaClO4),E3bg,Approximate,S24,,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,7.2,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,7.24,37,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ADP,serjeant,serjeant5304,,A -5313,CCCCC1(CC)C(=O)NC(=S)NC1=O,pK1,7.37,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-butyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5313,,A -5313,CCCCC1(CC)C(=O)NC(=S)NC1=O,pK2,12.07,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-butyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5313,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,3.93,30,I=0.1((C2H5)4NBr),E3bg,Approximate,O27,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK5,6.97,30,I=0.1((C2H5)4NBr),E3bg,Approximate,O27,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,4.27,0.4,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK5,6.56,0.4,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,4.14,12,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK5,6.54,12,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,4.06,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK5,6.53,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,3.87,40,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK5,6.52,40,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK4,4.05,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK5,6.50,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK5,7.68,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pK5,7.73,37,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,ATP,serjeant,serjeant5314,,A -5319,CC[N+](C)(CC)CCC(=NO)C(C)=O.[I-],pK1,8.6,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"N,N-Diethyl-N-methyl 3-hydroxyimino-4-oxopentylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2.0,"2-Pentanone, 5-N,N,N-diethylmethylammonio-3-hydroxyimino-, iodide",serjeant,serjeant5319,,A -5321,NCCCCCCCCCCP(=O)(O)O,pK2,8.00,not_stated,C=0.02,E3bg,Uncertain,C38,,,"decylphosphonic acid, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5321,,A -5321,NCCCCCCCCCCP(=O)(O)O,pK3,11.25,not_stated,C=0.02,E3bg,Uncertain,C38,,,"decylphosphonic acid, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5321,,A -5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK(POH),5.16,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5322,,A -5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK(POH),6.45,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5322,,A -5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK(NH+),10.67,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5322,,A -5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK(NH+),11.61,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5322,,A -5323,CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK1,5.39,not_stated,,E3bg,Uncertain,K7,,,"3,6,9-Triazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5323,,A -5323,CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK2,6.55,not_stated,,E3bg,Uncertain,K7,,,"3,6,9-Triazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5323,,A -5323,CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK3,10.40,not_stated,,E3bg,Uncertain,K7,,,"3,6,9-Triazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5323,,A -5323,CC(C)(NCCNCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK4,11.20,not_stated,,E3bg,Uncertain,K7,,,"3,6,9-Triazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5323,,A -5325,CC(C)(NCCSCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK1,5.51,not_stated,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,K7,,,"6-Thia-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5325,,A -5325,CC(C)(NCCSCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK2,6.34,not_stated,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,K7,,,"6-Thia-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5325,,A -5325,CC(C)(NCCSCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK3,10.38,not_stated,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,K7,,,"6-Thia-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5325,,A -5325,CC(C)(NCCSCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,pK4,11.48,not_stated,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,K7,,,"6-Thia-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5325,,A -5327,O=C(O)c1ccc2cccccc1-2,pK1,5.5,25,C<0.00017,E3c & O5,Uncertain,L64,,,1-Azulenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5327,,A -5329,O=C(O)c1cccc2ccccc12,pK1,3.597,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,3.64,25,,O5,Uncertain,C79,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK(H2O),3.73,25,,O5,Uncertain,W12,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK(D2O),4.27,25 (assumed),,O5,Uncertain,W12,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,3.7,,,O5,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,10-12,,First excited singlet state,FLU/O5,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,3.8,,Lowest triplet state,Flash photolysis,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,4.6,,Lowest triplet state,Phosphorescence,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,3.542,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,3.550,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,3.628,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,3.662,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5329,O=C(O)c1cccc2ccccc12,pK1,3.673,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5329,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,4.141,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK(H2O),4.21,25,,O5,Uncertain,W12,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK(D2O),4.68,25 (assumed),,O5,Uncertain,W12,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,4.2,,,O5,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,10-12,,First excited singlet state,FLU/O5,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,4,,Lowest triplet state,Flash photolysis,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,4.2,,Lowest triplet state,Phosphorescence,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,4.196,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,1.166,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,4.149,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,4.098,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5330,O=C(O)c1ccc2ccccc2c1,pK1,4.056,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5330,,A -5331,CC(=O)C1C(=O)c2ccccc2C1=O,pK1,2.9,18+2,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5331,,A -5332,O=C(O)c1cc(O)cc2ccccc12,pK1,3.69,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5332,,A -5332,O=C(O)c1cc(O)cc2ccccc12,pK2,9.78,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5332,,A -5333,O=C(O)c1cc2ccccc2cc1O,pK1,2.79,25,C=0.0001,O5,Approximate,M31,,- Other values in G58,"2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5333,,A -5333,O=C(O)c1cc2ccccc2cc1O,pK2,12.84,25,C=0.0001,O5,Approximate,M31,,- Other values in G58,"2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5333,,A -5333,O=C(O)c1cc2ccccc2cc1O,pK1,2.71,25,C=0.0001 to 0.0008,L1,Approximate,"L1, B123",,- Other values in G58,"2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5333,,A -5334,O=C(O)c1cc(O)c2ccccc2c1,pK1,4.25,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5334,,A -5334,O=C(O)c1cc(O)c2ccccc2c1,pK2,9.59,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5334,,A -5335,CC(=O)c1c(O)c2ccccc2oc1=O,pK1,4.26,25,"I=0.15, mixed constant",,,A1a,,,"2H-Benzopyran-2-one, 3-acetyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5335,,A -5338,Cc1ccc(O)c2ccccc12,pK1,9.64,25,,O5,Approximate,C79,,,"1-Naphthol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5338,,A -5339,C#CC#CC=C=CC(O)CCC(=O)O,pK1,4.8,,Conditions not stated,O5(?),Uncertain,B169a,,,"undeca-5,6-diene-8,10-diynoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Nemotinic acid,serjeant,serjeant5339,,A -5340,C#CC#CC#CCC(O)CCC(=O)O,pK1,4.75,,(-) Conditions not stated,O5(?),Uncertain,B169b,,,"undeca-6,8,10-triynoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Isonemotinic acid,serjeant,serjeant5340,,A -5341,O=C(O)C1CC1(C(=O)O)c1ccccc1,pK1(cis),3.48,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5341,,A -5341,O=C(O)C1CC1(C(=O)O)c1ccccc1,pK2(cis),6.08,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5341,,A -5341,O=C(O)C1CC1(C(=O)O)c1ccccc1,pK1(trans),3.72,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5341,,A -5341,O=C(O)C1CC1(C(=O)O)c1ccccc1,pK2(trans),5.14,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5341,,A -5342,CCc1oc2cccc(O)c2c1C,pK1,9.89,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5342,,A -5343,CCc1ccc(O)c2cc(C)oc12,pK1,9.61,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 7-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5343,,A -5344,Cc1oc2c(O)ccc(C)c2c1C,pK1,9.37,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-7-ol, 2,3,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5344,,A -5345,Cc1cc(O)c2oc(C)c(C)c2c1,pK1,9.11,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-7-ol, 2,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5345,,A -5346,O=C(O)c1ccc(C2CCC2)cc1,pK1,4.35,20,Mixed constant,O5,Uncertain,"S62,S61",,,"benzoic acid, 4-cyclobutyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5346,,A -5347,CC(=O)C(C)C(=O)c1ccccc1,pK1,11.13,20,C=0.01,E3bg/O5,Approximate,R52,,,"1,3-Butanedione, 2-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5347,,A -5348,Cc1ccc(C2CC2C(=O)O)cc1,pK1,4.6,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5348,,A -5349,CC(=O)C(C(C)=O)c1ccccc1,pK1,9.32,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Pentanedione, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5349,,A -5350,CCCC(=O)c1ccccc1C(=O)O,pK1,4.55,25,"I=0.5 -Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion",E3bg,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5350,,A -5350,CCCC(=O)c1ccccc1C(=O)O,pK1,4.61,25 (assumed),"I=0.5 -Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion",O5,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5350,,A -5350,CCCC(=O)c1ccccc1C(=O)O,pK1,4.23,25 (assumed),I=0.5,O5,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5350,,A -5350,CCCC(=O)c1ccccc1C(=O)O,pK1,4.41,25 (assumed),"I=0.5 -Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion",KIN,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5350,,A -5351,COc1ccc(C2CC2C(=O)O)cc1,pK1,4.62,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5351,,A -5352,CCOC(=O)CC(=O)c1ccccc1,pK1,10.53,20,,O5,Approximate,E26,,,Ethyl 3-oxo-3-phenylpropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5352,,A -5353,Cc1ccc(C)c(C=CC(=O)O)c1O,pK1,3.84,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H37,,,"propenoic acid, 3-(2-hydroxy-3,6-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5353,,A -5354,Cc1cc(C)c(C=CC(=O)O)c(O)c1,pK1,3.93,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(2-hydroxy-4,6-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5354,,A -5355,CC(CC(=O)O)(C(=O)O)c1ccccc1,pK1,3.58,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5355,,A -5355,CC(CC(=O)O)(C(=O)O)c1ccccc1,pK2,6.38,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5355,,A -5356,O=C(O)CC(CC(=O)O)c1ccccc1,pK1,4.28,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5356,,A -5356,O=C(O)CC(CC(=O)O)c1ccccc1,pK2,5.34,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5356,,A -5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,pK2,7.12,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5357,,A -5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,pK2,7.16,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5357,,A -5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,pK1,1.9,25,"I=0.1, mixed constants",E3bg,Uncertain,M77,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5357,,A -5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,pK2,7.12,25 (assumed),"I=0.1, mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5357,,A -5358,COc1cccc(C=CC(=O)O)c1OC,pK(trans),4.37,25+0.2,"C=0.00001-0.0001, extrapolated to zero concentration",O5,Approximate,H54,,,"propenoic acid, 3-(2,3-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5358,,A -5359,COc1ccc(C=CC(=O)O)c(OC)c1,pK(trans),4.8,25+0.2,"C=0.00001-0.0001, extrapolated to zero concentration",O5,Approximate,H54,,,"propenoic acid, 3-(2,4-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5359,,A -5360,COc1ccc(C=CC(=O)O)cc1OC,pK(trans),4.53,25+0.2,"C=0.00001-0.0001, extrapolated to zero concentration",O5,Approximate,H54,,,"propenoic acid, 3-(3,4-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5360,,A -5361,COc1cc(C=CC(=O)O)cc(OC)c1,pK(trans),4.36,25+0.2,"C=0.00001-0.0001, extrapolated to zero concentration. Compound of low solubility",O5,Uncertain,H54,,,"propenoic acid, 3-(3,5-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5361,,A -5362,CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1,pK1,4.85,room temp,Mixed constant,E3bg,Uncertain,E9,,,"Diethyl 3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5362,,A -5363,CC(C)(C)c1cccc(C(=O)O)c1,pK1,4.204,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5363,,A -5363,CC(C)(C)c1cccc(C(=O)O)c1,pK1,4.265,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5363,,A -5363,CC(C)(C)c1cccc(C(=O)O)c1,pK1,6.230,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5363,,A -5363,CC(C)(C)c1cccc(C(=O)O)c1,pK1,4.165,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5363,,A -5363,CC(C)(C)c1cccc(C(=O)O)c1,pK1,4.144,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5363,,A -5363,CC(C)(C)c1cccc(C(=O)O)c1,pK1,4.120,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5363,,A -5364,CC(C)(C)c1ccc(C(=O)O)cc1,pK1,4.382,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5364,,A -5364,CC(C)(C)c1ccc(C(=O)O)cc1,pK1,4.46,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5364,,A -5364,CC(C)(C)c1ccc(C(=O)O)cc1,pK1,4.433,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5364,,A -5364,CC(C)(C)c1ccc(C(=O)O)cc1,pK1,4.356,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5364,,A -5364,CC(C)(C)c1ccc(C(=O)O)cc1,pK1,4.320,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5364,,A -5364,CC(C)(C)c1ccc(C(=O)O)cc1,pK1,4.287,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5364,,A -5365,Cc1cc(C)c(C)c(C(=O)O)c1C,pK1,3.416,25,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5365,,A -5365,Cc1cc(C)c(C)c(C(=O)O)c1C,pK1,3.312,15,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5365,,A -5365,Cc1cc(C)c(C)c(C(=O)O)c1C,pK1,3.365,20,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5365,,A -5365,Cc1cc(C)c(C)c(C(=O)O)c1C,pK1,3.452,30,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5365,,A -5365,Cc1cc(C)c(C)c(C(=O)O)c1C,pK1,3.488,35,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5365,,A -5365,Cc1cc(C)c(C)c(C(=O)O)c1C,pK1,3.503,40,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5365,,A -5366,CC(CCC(=O)O)c1ccccc1,pK1,4.7,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 4-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5366,,A -5367,O=C(O)CCCCc1ccccc1,pK1,4.88,20,"C=0.001, mixed constant",E3bg,Approximate,R55,,,"pentanoic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5367,,A -5368,CC(C)c1ccc(C(O)C(=O)O)cc1,pK1,3.64,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-hydroxy-2-(4-isopropylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5368,,A -5369,CN(C)Cc1c[nH]c2ccccc12,pK(NH),16.00,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"indole, 3-dimethylaminomethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Gramine,serjeant,serjeant5369,,A -5370,CCCCc1ccc(O)c(C)c1,pK1,10.69,20,Extrapolated value,,Uncertain,D30,,,"phenol, 4-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5370,,A -5371,Cc1ccc(O)c(C(C)(C)C)c1,pK1,11.72,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-tert-butyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5371,,A -5372,Cc1cccc(C(C)(C)C)c1O,pK1,10.96,20,,O5,Approximate,D30,,,"phenol, 2-tert-butyl-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5372,,A -5373,Cc1cc(C(C)(C)C)ccc1O,pK1,10.59,20,,O5,Approximate,D30,,,"phenol, 4-tert-butyl-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5373,,A -5374,Cc1cc(C)c(C(C)C)cc1O,pK1,10.76,20,2% ethanol,O5,Approximate,D29,,,"phenol, 5-isopropyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5374,,A -5375,Cc1cc(C)c(O)c(C(C)C)c1,pK1,11.18,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-isopropyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5375,,A -5376,Cc1cc(C(C)C)cc(C)c1O,pK1,10.9,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-isopropyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5376,,A -5377,Cc1cc(O)c(C(C)C)cc1C,pK1,10.79,20,,O5,Approximate,D31,,,"phenol, 2-isopropyl-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5377,,A -5381,CC(C)(C)Cc1ccccc1O,pK1,10.69,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-neopentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5381,,A -5383,CCC(C)C(=O)CC(=O)C(C)(C)C,pK1,11.77,25,"C=0.0001, I=0.01 (CH3)4NBr)",O5,Approximate,G64,,,"3,5-Heptanedione, 1,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5383,,A -5383,CCC(C)C(=O)CC(=O)C(C)(C)C,pK1,11.57,20,"C=0.00002, I=0.1(NaClO4)",O5,Approximate,K49,,,"3,5-Heptanedione, 1,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5383,,A -5384,CCC(C)C(=O)CCC(C)CC=O,pK1,9.48,25,"C=0.00005, 0.5-1% ethanol -Apparent pK for keto-enol mixture",O5,Approximate,C5,,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5384,,A -5384,CCC(C)C(=O)CCC(C)CC=O,pK(enol),8.88,25,Calculated using absorbance data,O5,Uncertain,C5,,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5384,,A -5384,CCC(C)C(=O)CCC(C)CC=O,pK(keto),9.36,25,Calculated using absorbance data,O5,Uncertain,C5,,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5384,,A -5385,CC(C)C(CC(=O)O)(CC(=O)O)C(C)C,pK1,3.63,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5385,,A -5385,CC(C)C(CC(=O)O)(CC(=O)O)C(C)C,pK2,7.68,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5385,,A -5386,CCCC(CCC)(CC(=O)O)CC(=O)O,pK1,3.65,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5386,,A -5386,CCCC(CCC)(CC(=O)O)CC(=O)O,pK2,7.48,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5386,,A -5387,CCCCC(CCCC)(C(=O)O)C(=O)O,pK1,1.89,25,I=0.1(KNO3),E3bg,Uncertain,P78,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5387,,A -5387,CCCCC(CCCC)(C(=O)O)C(=O)O,pK2,7.19,25 (assumed),"I=0.1(KNO3), concentration constants is extrapolated value at C=0",E3bg,Approximate,P78,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5387,,A -5387,CCCCC(CCCC)(C(=O)O)C(=O)O,pK1,2.01,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5387,,A -5387,CCCCC(CCCC)(C(=O)O)C(=O)O,pK2,7.21,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5387,,A -5387,CCCCC(CCCC)(C(=O)O)C(=O)O,pK2,7.36,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M77,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5387,,A -5387,CCCCC(CCCC)(C(=O)O)C(=O)O,pK1,2.16,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5387,,A -5387,CCCCC(CCCC)(C(=O)O)C(=O)O,pK2,7.70,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5387,,A -5387,CCCCC(CCCC)(C(=O)O)C(=O)O,pK1(D2O),2.64,25 (assumed),"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5387,,A -5387,CCCCC(CCCC)(C(=O)O)C(=O)O,pK2(D2O),8.23,25 (assumed),"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5387,,A -5388,N#Cc1cc(O)cc2ccccc12,pK1,8.41,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthalenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5388,,A -5389,N#Cc1ccc(O)c2ccccc12,pK1,7.08,25,,O5,Approximate,C79,,,"1-Naphthalenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5389,,A -5390,O=C(O)c1ccc(Cl)c2ccccc12,pK1,3.36,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5390,,A -5391,O=C(O)c1ccc(Br)c2ccccc12,pK1,3.37,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5391,,A -5392,O=C(O)c1ccc(F)c2ccccc12,pK1,3.7,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5392,,A -5393,O=C(O)c1cc([N+](=O)[O-])cc2ccccc12,pK1,2.83,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5393,,A -5394,O=C(O)c1ccc([N+](=O)[O-])c2ccccc12,pK1,2.8,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5394,,A -5395,O=c1[nH]c2cc3ccccc3cc2[nH]1,pK1,11.62,20,C=0.0000125 in 0.01N buffer,O5,Approximate,B127,,,"1H-Naphtho[2,3-d]imidazol-2(3H)-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5395,,A -5396,Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1,pK1,1.00,20,"I=0.01, mixed constant",O5,Approximate,B139,,,"pyrimidino[5,4-e]1,2,4-triazin-5(1H)-one, 7-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5396,,A -5396,Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1,pK2,6.77,20,"I=0.01, mixed constant",O5,Approximate,B139,,,"pyrimidino[5,4-e]1,2,4-triazin-5(1H)-one, 7-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5396,,A -5398,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,pK1,3.00,,,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5398,,A -5398,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,pK2,7.68,,,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5398,,A -5399,S=c1[nH]c2cc3ccccc3cc2[nH]1,pK1,9.84,20,C=0.0000125 in 0.01M buffer,O5,Approximate,B127,,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5399,,A -5400,Oc1ccccc1N=Nc1ccccn1,pK(NH),1.85,20+2,Mixed constants,O5,Uncertain,A61,,,"phenol, 2-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,o-PAP,serjeant,serjeant5400,,A -5400,Oc1ccccc1N=Nc1ccccn1,pK(OH),9.42,20+2 (assumed),Mixed constants,E3bg,Uncertain,A61,,,"phenol, 2-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,o-PAP,serjeant,serjeant5400,,A -5401,Oc1ccc(N=Nc2ccccn2)cc1,pK(NH),2.47,20+2,Mixed constants,O5,Uncertain,A61,,,"phenol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,p-PAP,serjeant,serjeant5401,,A -5401,Oc1ccc(N=Nc2ccccn2)cc1,pK(OH),8.29,20+2 (assumed),Mixed constants,E3bg,Uncertain,A61,,,"phenol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,p-PAP,serjeant,serjeant5401,,A -5402,O=C(c1ccccc1O)n1cccc1,pK1,8.59,25,Imidazole buffers,O5,Uncertain,M71,,,2-Hydroxyphenyl 1-pyrrolyl ketone,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5402,,A -5403,O=C(NO)c1cccc2ccccc12,pK1,7.7,20,C=0.001,E3d,Uncertain,W39,,,1-Naphthohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5403,,A -5404,CC(=O)c1ccc(O)c2ncccc12,pK1,4.56,25,,E,,L11,,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5404,,A -5404,CC(=O)c1ccc(O)c2ncccc12,pK2,8.20,25,,E,,L11,,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5404,,A -5404,CC(=O)c1ccc(O)c2ncccc12,pK1,4.21,25 (assumed),,O,,L11,,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5404,,A -5406,Oc1ccc(N=Nc2cccnc2)c(O)c1,pK3(ortho-OH),11.4,not_stated,Mixed constant,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(3-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,3-PAR,serjeant,serjeant5406,,A -5407,O=C(c1ccco1)N(O)c1ccccc1,pK1,2.22,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"2-Furancarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5407,,A -5407,O=C(c1ccco1)N(O)c1ccccc1,pK2,7.69,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"2-Furancarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5407,,A -5407,O=C(c1ccco1)N(O)c1ccccc1,pK2,7.69,30,"C=0.01, I>0.1(NaClO4), concentration constant",E3bg,Uncertain,D62,,,"2-Furancarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5407,,A -5407,O=C(c1ccco1)N(O)c1ccccc1,pK2,7.84,25,"C=0.001, I=0.1(KCl), mixed constants",E3bg,Approximate,F31,,,"2-Furancarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5407,,A -5407,O=C(c1ccco1)N(O)c1ccccc1,pK2,7.81,25 (assumed),I=1.0(KCl),E3bg,Approximate,F31,,,"2-Furancarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5407,,A -5408,O=C(NO)c1cc2ccccc2cc1O,pK1,9.5,,,O,,M49,,,"2-Naphthohydroxamic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5408,,A -5409,O=C(O)C1C(=O)NC(=O)C1c1ccccc1,pK(COOH),2.90,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F28",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5409,,A -5409,O=C(O)C1C(=O)NC(=O)C1c1ccccc1,pK(NH),8.92,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F28",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5409,,A -5410,O=c1nc(Cc2ccccc2)[nH]c(O)c1[N+](=O)[O-],pK1,3.49,20,Mixed constant,O5,Uncertain,B76,,,"pyrimidin-4(1H)-one, 2-benzyl-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5410,,A -5411,O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12,pK1,1,26,I=0.1,E3bg,Uncertain,C33,,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5411,,A -5411,O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12,pK2,3.18,26 (assumed),I=0.1,E3bg,Approximate,C33,,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5411,,A -5411,O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12,pK3,6.12,26 (assumed),I=0.1,E3bg,Approximate,C33,,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5411,,A -5413,O=C(O)c1ccc2ccccc2c1OP(=O)(O)O,pK1,1.12,26,I=0.1,E3bg,Uncertain,C33,,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5413,,A -5413,O=C(O)c1ccc2ccccc2c1OP(=O)(O)O,pK2,3.78,26 (assumed),I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5413,,A -5413,O=C(O)c1ccc2ccccc2c1OP(=O)(O)O,pK3,7.99,26 (assumed),I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5413,,A -5414,O=C(O)c1cc2ccccc2cc1OP(=O)(O)O,pK1,1.46,26,I=0.1,E3bg,Uncertain,C33,,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5414,,A -5414,O=C(O)c1cc2ccccc2cc1OP(=O)(O)O,pK2,3.70,26 (assumed),I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5414,,A -5414,O=C(O)c1cc2ccccc2cc1OP(=O)(O)O,pK3,6.34,26 (assumed),I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5414,,A -5415,O=C(O)CNc1cccc2cccnc12,pK1,1.9,25,I=0.1,E3b,,T4,,,"acetic acid, 2-(8-quinolinyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5415,,A -5415,O=C(O)CNc1cccc2cccnc12,pK2,2.98,25,I=0.1,E3b,,T4,,,"acetic acid, 2-(8-quinolinyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5415,,A -5415,O=C(O)CNc1cccc2cccnc12,pK3,4.26,25,I=0.1,E3b,,T4,,,"acetic acid, 2-(8-quinolinyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5415,,A -5416,CC(=O)C(C#N)C(=O)Nc1ccccc1,pK1,3.4,22,"5% (v/v) ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-cyano-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5416,,A -5417,O=c1cc(O)[nH]c(Cc2ccccc2)n1,pK1,5.78,20,Mixed constant,O5,Uncertain,B76,,,"pyrimidin-4(1H)-one, 2-benzyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5417,,A -5418,NC(=O)C1C(=O)NC(=O)C1c1ccccc1,pK1,7.62,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxamide, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5418,,A -5419,CC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O,pK1,8.48,20,4% ethanol,E3bg,Uncertain,F27,,,"2,5-Pyrrolidinedione, 3-methyl-3-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5419,,A -5420,CC(=O)c1c(C)[nH]c2ccccc12,pK1,13.24,25,C=0.0001,O7,Uncertain,T21,,,"ethanone, 1-(2-methyl-3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5420,,A -5421,CC1(c2ccccc2)CC(=O)NC1=O,pK1,8.8,20,"C=0.0001-0.001 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"2,5-Pyrrolidinedione, 3-methyl-3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5421,,A -5422,CCOC(=O)CC(=O)c1ccc(Cl)cc1,pK1,10.17,20,,O5,Approximate,E26,,,Ethyl 3-(4-chlorophenyl)-3-oxopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5422,,A -5423,CCOC(=O)CC(=O)c1ccc(Br)cc1,pK1,10.14,20,,O5,Approximate,E26,,,Ethyl 3-(4-bromophenyl)-3-oxopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5423,,A -5424,O=C(O)C=CC(=O)NOCc1ccccc1,pK1,3.8,,Conditions not stated,E3bg,Uncertain,A50,,,"2-Butenoic acid, 4-(benzyloxy)amino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5424,,A -5424,O=C(O)C=CC(=O)NOCc1ccccc1,pK2,10.0,,Conditions not stated,E3bg,Uncertain,A50,,,"2-Butenoic acid, 4-(benzyloxy)amino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5424,,A -5425,CC(=O)Nc1ccc(O)c(C=CC(=O)O)c1,pK(cis),3.68,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(5-acetylamino-2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5425,,A -5426,CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1,pK2,6.79,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(3-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5426,,A -5426,CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1,pK2,6.83,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(3-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5426,,A -5427,CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1,pK2,6.86,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(4-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5427,,A -5427,CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1,pK2,6.90,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(4-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5427,,A -5428,CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1,pK1,9.13,20,,O5,Approximate,E26,,,Ethyl 3-(4-nitrophenyl)-3-oxopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5428,,A -5429,O=C1CNC(=O)C(Cc2ccc(O)c([N+](=O)[O-])c2)N1,pK(-OH),6.6,not_stated,I=0.13,O5,Uncertain,M42,,,"2,5-Piperazinedione, 3-(4-hydroxy-3-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5429,,A -5429,O=C1CNC(=O)C(Cc2ccc(O)c([N+](=O)[O-])c2)N1,pK1,7.3,not_stated (assumed),8M urea,O5,Uncertain,M42,,,"2,5-Piperazinedione, 3-(4-hydroxy-3-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5429,,A -5430,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O,pK1,2.20,22,I=0.1 (KCl),E3bg,Uncertain,U6,,,"3-Azapentanedioic acid, 3-(2-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-carboxyphenyl)",serjeant,serjeant5430,,A -5430,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O,pK2,3.01,22,I=0.1 (KCl),E3bg,Uncertain,U6,,,"3-Azapentanedioic acid, 3-(2-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-carboxyphenyl)",serjeant,serjeant5430,,A -5430,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O,pK3,7.75,22,I=0.1 (KCl),E3bg,Uncertain,U6,,,"3-Azapentanedioic acid, 3-(2-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-carboxyphenyl)",serjeant,serjeant5430,,A -5430,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O,pK1,2.33,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-carboxyphenyl)",serjeant,serjeant5430,,A -5430,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O,pK2,2.98,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-carboxyphenyl)",serjeant,serjeant5430,,A -5430,O=C(O)CN(CC(=O)O)c1ccccc1C(=O)O,pK3,7.75,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-carboxyphenyl)",serjeant,serjeant5430,,A -5431,CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,pK1,3.28,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5431,,A -5431,CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,pK2,5.91,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5431,,A -5432,COC(=O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1,pK1,3.69,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-(p-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5432,,A -5433,COC(=O)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1,pK1,4.07,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-3-(p-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5433,,A -5434,O=c1[nH]c2ccc3c(c2[nH]1)CCCC3,pK1,13,20,,O5,Uncertain,B132,,,"1H-Naphtho[1,2-d]imidazol-2(3H)-one, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5434,,A -5435,O=c1[nH]c2cc3c(cc2[nH]1)CCCC3,pK1,12.21,20,C=0.000025 in 0.01M buffer,O5,Approximate,B131,,,"1H-Naphtho[2,3-d]imidazol-2(3H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5435,,A -5436,CCC1(c2ccccc2)NC(=O)NC1=O,pK1,8.5,,Conditions not stated,O5,Uncertain,B189,,,"imidazolidine-2,4-dione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Nirvanol,serjeant,serjeant5436,,A -5437,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pK2,9.28,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"propanoic acid, 2-amino-3-(3-indolyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Tryptophan,serjeant,serjeant5437,,A -5437,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,pK3(-NH),16.82,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"propanoic acid, 2-amino-3-(3-indolyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Tryptophan,serjeant,serjeant5437,,A -5438,CC1(CC(C(=O)O)c2ccccc2)N=N1,pK1,3.9,25,,E3bg,Uncertain,C57,,,"propanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Pentanoic acid, 4-(N,N')azo-2-phenyl",serjeant,serjeant5438,,A -5439,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,pK(NH),17.95,25,"In aq. KOH, H= scale",O7,Very uncertain,Y3,,,"propanoic acid, 2-amino-3-(5-hydroxyindol-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5439,,A -5440,CC(=O)C(C(C)=O)C1NC(=O)Nc2nccnc21,pK1,8.02,20,C=0.0002 in 0.01M buffer,O5,Approximate,A27,,,"2,4-Pentanedione, 3-(1,2,3,4-tetrahydro-2-oxopteridin-4-yl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Pteridin-2(1H)-one, 4-diacetylmethyl-3,4-dihydro-",serjeant,serjeant5440,,A -5441,CC(SC(C(=O)O)c1ccccc1)C(=O)O,pK1,2.94,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5441,,A -5441,CC(SC(C(=O)O)c1ccccc1)C(=O)O,pK2,4.75,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5441,,A -5443,CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C,pK1,7.32,20,C=0.001,E3bg,Approximate,P50,,,"Ethyl 1,4,5,6,7,8-hexahydro-6,8-dimethyl-4,5,7-trioxopyrimidino[4,5-c]pyridazine-3-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5443,,A -5444,O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-],pK1,1.99,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-(2-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-nitrobenzyl)",serjeant,serjeant5444,,A -5444,O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-],pK2,8.29,25 (assumed),"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-(2-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-nitrobenzyl)",serjeant,serjeant5444,,A -5445,O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,pK1,1.8,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(4-nitrobenzyl)",serjeant,serjeant5445,,A -5445,O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,pK2,7.65,25 (assumed),"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(4-nitrobenzyl)",serjeant,serjeant5445,,A -5446,CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,pK2,7,not_stated,I=1.0,O5,Uncertain,M42,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5446,,A -5446,CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,pK2,7,not_stated,"C=0.00025, I=0.9",O5,Uncertain,R24,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5446,,A -5447,O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,pK1,2.4,20,I=0.1,E3bg,Uncertain,S39,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)",serjeant,serjeant5447,,A -5447,O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,pK2,6.18,20 (assumed),I=0.1,E3bg,Approximate,S39,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)",serjeant,serjeant5447,,A -5447,O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,pK3,10.22,20 (assumed),I=0.1,E3bg,Approximate,S39,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)",serjeant,serjeant5447,,A -5448,S=c1[nH]c2cc3c(cc2[nH]1)CCCC3,pK1,10.43,20,C=0.000006 in 0.01M buffer,O5,Approximate,B131,,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5448,,A -5449,CC(=O)C(C)C(=O)Nc1ccccc1,pK1,12.4,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-methyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5449,,A -5451,CCNc1ncc2nc(C(=O)OCC)c(=O)nc-2[nH]1,pK1,7,,Conditions not stated,,Uncertain,P58,,,"Ethyl 2-ethylamino-1,7-dihydro-7-oxopteridine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"6-Pteridinecarboxylic acid ethyl ester, 2-ethylamino-1,7-dihydro-7-oxo",serjeant,serjeant5451,,A -5452,CCn1c(=O)c(C(=O)O)nc2cnc(N(C)C)nc21,pK1,3.31,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5452,,A -5453,CCNc1ncc2nc(C(=O)O)c(=O)n(CC)c2n1,pK1,3.35,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5453,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK1,1.49,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK2,2.09,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK3,8.96,25 (assumed),"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK2,2.27,10,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK3,9.07,10,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK2,2.32,25,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK3,8.88,25,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK2,1.90,40,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK3,8.76,40,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK2,2.24,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK3,8.9,25 (assumed),"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK2,2.30,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,pK3,8.91,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzyl",serjeant,serjeant5454,,A -5455,Cc1ccccc1N(CC(=O)O)CC(=O)O,pK1,2.58,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(o-tolyl)",serjeant,serjeant5455,,A -5455,Cc1ccccc1N(CC(=O)O)CC(=O)O,pK2,5.65,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(o-tolyl)",serjeant,serjeant5455,,A -5456,CCOC(=O)CNc1cccc(C(=O)O)c1,pK1,1.15,25,C=0.005,O5,Approximate,S58,,,"benzoic acid, 3-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5456,,A -5456,CCOC(=O)CNc1cccc(C(=O)O)c1,pK2,4.3,25,C=0.001,E3bg,Approximate,S58,,,"benzoic acid, 3-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5456,,A -5457,CCOC(=O)CNc1ccc(C(=O)O)cc1,pK2,4.88,25,C=0.001,E3bg,Approximate,S58,,,"benzoic acid, 4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5457,,A -5458,O=C(O)CC(NCc1ccccc1)C(=O)O,pK1,2.06,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5458,,A -5458,O=C(O)CC(NCc1ccccc1)C(=O)O,pK2,3.34,25 (assumed),"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5458,,A -5458,O=C(O)CC(NCc1ccccc1)C(=O)O,pK3,9.07,25 (assumed),"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5458,,A -5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pK1,3.81,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,N-Acetyltyrosine,serjeant,serjeant5460,,A -5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pK2,10.22,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,N-Acetyltyrosine,serjeant,serjeant5460,,A -5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pK2,10,25,I=0.16(KCl),E3bg,Approximate,K41,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,N-Acetyltyrosine,serjeant,serjeant5460,,A -5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,pK1,2.3,25,I=0.16(KCl),O5,Uncertain,S54,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,N-Acetyltyrosine,serjeant,serjeant5460,,A -5461,O=C(O)CN(CC(=O)O)Cc1ccccc1O,pK1(COOH),2.2,20,I=0.1(KCl),E3bg,Uncertain,S38,,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxybenzyl)",serjeant,serjeant5461,,A -5461,O=C(O)CN(CC(=O)O)Cc1ccccc1O,pK2(OH),8.17,20 (assumed),I=0.1(KCl),E3bg,Approximate,S38,,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxybenzyl)",serjeant,serjeant5461,,A -5461,O=C(O)CN(CC(=O)O)Cc1ccccc1O,pK3(NH),11.79,20 (assumed),I=0.1(KCl),E3bg,Approximate,S38,,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxybenzyl)",serjeant,serjeant5461,,A -5462,O=C(O)CN(CCO)c1ccccc1C(=O)O,pK1,2.41,22,I=0.1(KCl),E3bg,Uncertain,U6,,,"3-Azapentanoic acid, 3-(2-carboxyphenyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5462,,A -5462,O=C(O)CN(CCO)c1ccccc1C(=O)O,pK2,7.73,22,I=0.1(KCl),E3bg,Uncertain,U6,,,"3-Azapentanoic acid, 3-(2-carboxyphenyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5462,,A -5463,COc1ccccc1N(CC(=O)O)CC(=O)O,pK1,2.69,20,I=0.1(KCl),E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,serjeant5463,,A -5463,COc1ccccc1N(CC(=O)O)CC(=O)O,pK2,5.58,20,I=0.1(KCl),E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,serjeant5463,,A -5463,COc1ccccc1N(CC(=O)O)CC(=O)O,pK1,2.69,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,serjeant5463,,A -5463,COc1ccccc1N(CC(=O)O)CC(=O)O,pK2,5.58,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,serjeant5463,,A -5465,CC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,pK1,7.9,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,Nor-hexobarbital,serjeant,serjeant5465,,A -5466,Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,pK1,3.46,,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T27,,,"3-Azapentanedioic acid, 3-(6-methylpyridin-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(6-methylpyridin-2-yl)methyl",serjeant,serjeant5466,,A -5466,Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,pK2,8.30,,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T27,,,"3-Azapentanedioic acid, 3-(6-methylpyridin-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(6-methylpyridin-2-yl)methyl",serjeant,serjeant5466,,A -5467,Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O,pK1,6.26,50,Solutions not buffered,O5,Uncertain,N1,,,"propanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Pyridoxylidene-DL-alanine,serjeant,serjeant5467,,A -5467,Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O,pK2,9.91,50,Solutions not buffered,O5,Uncertain,N1,,,"propanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Pyridoxylidene-DL-alanine,serjeant,serjeant5467,,A -5468,O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,pK1,4.23,,Conditions not stated,O5,Uncertain,F22,,,"acetic acid, 2-(uridin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5468,,A -5468,O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,pK2,9.83,,Conditions not stated,O5,Uncertain,F22,,,"acetic acid, 2-(uridin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5468,,A -5469,CCCCN=Cc1ccccc1O,pK1,12,25,,O5,Uncertain,G40,,,"phenol, 2-butyliminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5469,,A -5470,CC(C)(C)N=Cc1ccccc1O,pK(OH),13,25,,O5,Uncertain,G43,,,"phenol, 2-(tert-butyliminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5470,,A -5472,Oc1cccc(CN2CCOCC2)c1O,pK1,6.75,31.5,"C=0.008, I=0.2, mixed constants",E3bg,Approximate,K31,,,"1,2-Benzenediol, 3-(morpholino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5472,,A -5472,Oc1cccc(CN2CCOCC2)c1O,pK2,9.66,31.5,"C=0.008, I=0.2, mixed constants",E3bg,Approximate,K31,,,"1,2-Benzenediol, 3-(morpholino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5472,,A -5472,Oc1cccc(CN2CCOCC2)c1O,pK1,6.7,31.5 (assumed),"C=0.008, I=0.2, mixed constants",O5,Uncertain,K31,,,"1,2-Benzenediol, 3-(morpholino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5472,,A -5472,Oc1cccc(CN2CCOCC2)c1O,pK2,9.6,31.5 (assumed),"C=0.008, I=0.2, mixed constants",O5,Uncertain,K31,,,"1,2-Benzenediol, 3-(morpholino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5472,,A -5473,CCN1C(O)=C(C(=O)O)Nc2cnc(N(C)C)nc21,pK1,7.25,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-dimethylamino-8-ethyl-5,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5473,,A -5474,CCNc1ncc2c(n1)N(CC)C(O)=C(C(=O)O)N2,pK1,7.14,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-5,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5474,,A -5476,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK1,4.01,22,,E3bg,Approximate,N53,,,"adenosine, N(6)-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5476,,A -5477,COC(=O)c1cc(O)c(O)c(O)c1CN(C)C,pK1,6.8,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"Methyl 2-dimethylaminomethyl-3,4,5-trihydroxybenzoate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5477,,A -5480,CCOP(=O)(OCC)c1cccc(C(=O)O)c1,pK1,3.73,25,No details,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 3-diethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5480,,A -5481,CCOP(=O)(OCC)c1ccc(C(=O)O)cc1,pK1,3.63,25,No details,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 4-diethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5481,,A -5482,CS(=O)c1cccc(C(C)(C)C)c1O,pK1,9.5,25,,E3bg,Approximate,F25,,,"phenol, 2-tert-butyl-6-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5482,,A -5483,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,pK1,7.68,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5483,,A -5484,CCC1(C2CCCC2)C(=O)NC(=O)NC1=O,pK1,8.09,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-cyclopentyl-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5484,,A -5485,CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O,pK1,8,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-methyl-2-butenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5485,,A -5486,C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O,pK1,7.82,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylallyl)-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5486,,A -5487,CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,pK1,9.86,20,,O5,Uncertain,S138,,,"uridine, 5-ethyl-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5487,,A -5488,CCc1cccc(CN(C)C)c1O,pK1,8.02,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylaminomethyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5488,,A -5489,CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O,pK1,7.71,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-piperidyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5489,,A -5490,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,pK1,3.7,22,,O5,Uncertain,S141,,,"cytidine, N(4),N(4)-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5490,,A -5492,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,pK1,1.63,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-carboxycyclohexyl)",serjeant,serjeant5492,,A -5492,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,pK2,2.59,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-carboxycyclohexyl)",serjeant,serjeant5492,,A -5492,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,pK3,11.24,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-carboxycyclohexyl)",serjeant,serjeant5492,,A -5493,CCC(CC)C1(CC)C(=O)NC(=O)NC1=O,pK1,8.01,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5493,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.958,25,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.94,25,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,8.088,15,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,8.027,20,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.893,30,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.819,35,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.746,40,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.672,45,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.594,50,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,8.19,15,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,8.06,20,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.82,30,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.70,35,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,pK1,7.59,40,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Amylobarbitone,serjeant,serjeant5494,,A -5495,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,pK1,8.11,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5495,,A -5496,CCCCCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.95,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5496,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.0,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.67,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,7.90,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.27,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,8.02,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.46,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.3,20,"I=1.0((CH3)4NCl), concentration constants",E3bg,Uncertain,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.55,20,"I=1.0((CH3)4NCl), concentration constants",E3bg,Uncertain,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,7.80,20 (assumed),Values in other salt solutions are also given,E3bg,Approximate,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.23,20 (assumed),Values in other salt solutions are also given,E3bg,Approximate,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Trimethylenedinitrilotetraacetic acid,serjeant,serjeant5498,,A -5499,CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK1,2.60,30,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,G48,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Propylenedinitrilotetraacetic acid,serjeant,serjeant5499,,A -5499,CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK2,3.03,30,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,G48,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Propylenedinitrilotetraacetic acid,serjeant,serjeant5499,,A -5499,CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK3,6.20,30,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,G48,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Propylenedinitrilotetraacetic acid,serjeant,serjeant5499,,A -5499,CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK4,10.84,30,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,G48,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Propylenedinitrilotetraacetic acid,serjeant,serjeant5499,,A -5501,CN(C)C12CCC(C(=O)O)(CC1)CC2,pK1,4.083,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5501,,A -5502,CCCCn1c(=O)[nH]c(=O)n(CCCC)c1=O,pK1,7.82,,Conditions not stated,,Uncertain,A73,,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5502,,A -5503,S=C(S)N(C1CCCC1)C1CCCC1,pK1,9.71,,C=0.1,E,,T65,,,"methanedithioic acid, N,N-dicyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Dithiocarbamic acid, N,N-dicyclopentyl",serjeant,serjeant5503,,A -5504,N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O,pK2,2.6,,Conditions not stated,E3bg,Very uncertain,D10,,,"4-Azanonane-1,3,9-tricarboxylic acid, 9-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Saccharopine,serjeant,serjeant5504,,A -5504,N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O,pK3,4.1,,Conditions not stated,E3bg,Very uncertain,D10,,,"4-Azanonane-1,3,9-tricarboxylic acid, 9-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Saccharopine,serjeant,serjeant5504,,A -5504,N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O,pK4,9.2,,Conditions not stated,E3bg,Very uncertain,D10,,,"4-Azanonane-1,3,9-tricarboxylic acid, 9-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Saccharopine,serjeant,serjeant5504,,A -5504,N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O,pK5,10.3,,Conditions not stated,E3bg,Very uncertain,D10,,,"4-Azanonane-1,3,9-tricarboxylic acid, 9-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,L-Saccharopine,serjeant,serjeant5504,,A -5505,O=C(O)CCCCCCCCCCS(=O)(=O)O,pK2,5.21,25,"C=0.015-0.02, I=0.06-0.07, mixed constant",E3bg,Approximate,B58,,,"undecanoic acid, 11-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5505,,A -5506,CCCCP(=O)(CCCC)C(C)(O)C(=O)O,pK1,2.94,25,"C=0.01, I=0.1",E3bg,Uncertain,T53,,,"propanoic acid, 2-(dibutylphosphinyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5506,,A -5506,CCCCP(=O)(CCCC)C(C)(O)C(=O)O,pK2,11.6,25,"C=0.01, I=0.1",E3bg,Uncertain,T53,,,"propanoic acid, 2-(dibutylphosphinyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5506,,A -5507,O=C(O)CCCCCCCCCCP(=O)(O)O,pK1(COOH),5.00,not_stated,C=0.04,E3bg,Uncertain,C38,,,"undecanoic acid, 11-phosphono-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5507,,A -5507,O=C(O)CCCCCCCCCCP(=O)(O)O,pK2,8.25,not_stated,C=0.04,E3bg,Uncertain,C38,,,"undecanoic acid, 11-phosphono-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5507,,A -5508,Oc1c(Br)cc(N=Nc2ncc(Br)cc2Br)c(O)c1Br,pK2,12.20,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 2,4-dibromo-6-(3,5-dibromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5508,,A -5509,Oc1c(Br)cc(N=Nc2ccccn2)c(O)c1Br,pK2,12.20,not_stated,I=0.mixed constant,O5,Uncertain,B185,,,"1,3-Benzenediol, 2,4-dibromo-6-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5509,,A -5510,Oc1ccc(N=Nc2ncc(Br)cc2Br)c(O)c1,pK2,12.10,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 4-(3,5-dibromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5510,,A -5511,O=c1cc(-c2ccccc2)cc(Cl)[nH]1,pK1,-0.10,20,C=0.00005,O6,Uncertain,S74,,,"pyridin-2(1H)-one, 6-chloro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5511,,A -5511,O=c1cc(-c2ccccc2)cc(Cl)[nH]1,pK2,7.32,20 (assumed),C=0.00005,O5,Approximate,S74,,,"pyridin-2(1H)-one, 6-chloro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5511,,A -5512,Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1,pK2,11.50,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 4-(5-bromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5512,,A -5512,Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1,pK2,12.01,not_stated,Mixed constant,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(5-bromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5512,,A -5513,O=C(c1cccs1)N(O)c1ccccc1,pK1,7.54,25,"C=0.001, I=0.1 (KCl)",E3bg,Approximate,F31,,,"2-Thiophenecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5513,,A -5513,O=C(c1cccs1)N(O)c1ccccc1,pK1,7.50,25 (assumed),I=1.0 (KCl),E3bg,Approximate,F31,,,"2-Thiophenecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5513,,A -5514,COc1ccc(C=C2SC(=S)NC2=O)cc1,pK1,7.76,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-(4-methoxybenzylidene)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5514,,A -5515,O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)nc1,pK1,14.21,20,"C=0.001. In aq. NaOH, Ho scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 4-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5515,,A -5516,O=S(=O)(Nc1ccccn1)c1ccccc1,pK(-SO2NH-),8.2,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, N-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5516,,A -5517,C[n+]1ccc(C=NO)c2ccccc21.[I-],pK1,8.3,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylquinolinium iodide, 4-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5517,,A -5519,CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,pK1,4.13,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3,5-diiodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5519,,A -5519,CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,pK2,7.12,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3,5-diiodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5519,,A -5521,CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O,pK1,3.19,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5521,,A -5521,CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O,pK2,8.83,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5521,,A -5522,C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O,pK1,7.71,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-(1-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5522,,A -5526,C=CCC1(CCCC)C(=O)NC(=S)NC1=O,pK1,7.27,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-butyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5526,,A -5526,C=CCC1(CCCC)C(=O)NC(=S)NC1=O,pK2,11.94,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-butyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5526,,A -5532,C[N+](C)(C)CCc1ccccc1O.[I-],pK1,9.57,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"N,N,N-Trimethyl 2-(2-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2.0,"Phenol, 2-(2-N,N,N-trimethylammonioethyl)-, iodide",serjeant,serjeant5532,,A -5533,C[N+](C)(C)CCc1cccc(O)c1.[I-],pK1,9.43,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"N,N,N-Trimethyl 2-(3-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2.0,"Phenol, 2-(3-N,N,N-trimethylammonioethyl)-, iodide",serjeant,serjeant5533,,A -5534,C[N+](C)(C)CCc1ccc(O)cc1.[I-],pK1,9.80,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"N,N,N-Trimethyl 2-(4-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2.0,"Phenol, 2-(4-N,N,N-trimethylammonioethyl)-, iodide",serjeant,serjeant5534,,A -5535,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,pK1,7.45,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5535,,A -5535,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,pK2,12.31,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5535,,A -5536,CCC(CC)C1(CC)C(=O)NC(=S)NC1=O,pK1,7.46,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-5-(1-ethylpropyl)-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5536,,A -5536,CCC(CC)C1(CC)C(=O)NC(=S)NC1=O,pK2,12.36,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-5-(1-ethylpropyl)-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5536,,A -5542,CC(=O)Nc1cc([As]2SCC(CO)S2)ccc1O,pK1,9.5,,Conditions not stated,E3bg,Uncertain,H44,,,"acetamide, N-[2-hydroxy-5-(4-hydroxymethyl-1,3,2-dithiaarsacyclopent-2-yl)]phenyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,"Arsthinol; Phenol, 2-acetylamino-4-(4-hydroxymethyl-1,3,2-dithiaarsacyclopent-2-yl)",serjeant,serjeant5542,,A -5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,pK1,~0.8,25,I=0.06-0.35,"E3bg, R3d, R4",Uncertain,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Mellitic acid,serjeant,serjeant5543,,A -5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,pK2,2.26,25 (assumed),I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Mellitic acid,serjeant,serjeant5543,,A -5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,pK3,3.52,25 (assumed),I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Mellitic acid,serjeant,serjeant5543,,A -5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,pK4,5.15,25 (assumed),I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Mellitic acid,serjeant,serjeant5543,,A -5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,pK5,6.52,25 (assumed),I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Mellitic acid,serjeant,serjeant5543,,A -5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,pK6,7.71,25 (assumed),I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Mellitic acid,serjeant,serjeant5543,,A -5544,O=C(O)c1cc(=O)cc(-c2ccccc2)o1,pK1,1.51,25,,C1,Approximate,S10,,,"4H-Pyran-2-carboxylic acid, 4-oxo-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5544,,A -5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,pK1,3.40,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5545,,A -5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,pK2,3.93,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5545,,A -5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,pK3,4.72,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5545,,A -5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,pK4,5.98,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5545,,A -5546,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=CC(C(=O)O)=C1,pK1,4.5,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,3,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5546,,A -5547,Oc1ccccc1-c1ccccc1,pK1,10.01,20,"C=0.0001, mixed constant",O5,Approximate,M128,,,Biphenyl-2-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5547,,A -5547,Oc1ccccc1-c1ccccc1,pK1,11.27,,"C=0.0001, mixed constant",E,,D49,,,Biphenyl-2-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5547,,A -5548,O=C(O)Cc1cccc2ccccc12,pK1,4.23,25,C=0.002,E3bg,Approximate,B154,,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5548,,A -5548,O=C(O)Cc1cccc2ccccc12,pK1,4.22,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5548,,A -5548,O=C(O)Cc1cccc2ccccc12,pK1,4.04,20 (assumed),I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5548,,A -5549,O=C(O)Cc1ccc2ccccc2c1,pK1,4.30,25,C=0.002,E3bg,Approximate,B154,,,"acetic acid, 2-(2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5549,,A -5550,Oc1ccccc1-c1ccccc1O,pK1,7.56,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5550,,A -5550,Oc1ccccc1-c1ccccc1O,pK2,11.80,20 (assumed),"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5550,,A -5550,Oc1ccccc1-c1ccccc1O,pK1,7.56,25,C=0.0001,O5,Approximate,G31,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5550,,A -5550,Oc1ccccc1-c1ccccc1O,pK1(D2O),8.36,25 (assumed),C=0.0001,O5,Approximate,G31,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5550,,A -5551,Cc1ccc2ccccc2c1C(=O)O,pK1,3.034,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5551,,A -5551,Cc1ccc2ccccc2c1C(=O)O,pK1,2.776,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5551,,A -5551,Cc1ccc2ccccc2c1C(=O)O,pK1,2.854,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5551,,A -5551,Cc1ccc2ccccc2c1C(=O)O,pK1,3.227,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5551,,A -5551,Cc1ccc2ccccc2c1C(=O)O,pK1,3.334,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5551,,A -5551,Cc1ccc2ccccc2c1C(=O)O,pK1,3.409,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5551,,A -5552,Cc1cc(C(=O)O)c2ccccc2c1,pK1,3.72,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5552,,A -5555,COc1ccc(C(=O)O)c2ccccc12,pK1,4.31,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5555,,A -5556,COc1cc2ccccc2cc1C(=O)O,pK1,3.8,25,C=0.00004 to 0.00007,C1,Uncertain,B123,,,"2-Naphthoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5556,,A -5557,Oc1ccc(-c2ccc(O)cc2O)c(O)c1,pK1,7.44,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"2,2',4,4'-Biphenyltetrol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5557,,A -5557,Oc1ccc(-c2ccc(O)cc2O)c(O)c1,pK2,10.10,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"2,2',4,4'-Biphenyltetrol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5557,,A -5558,CC(=O)c1c(O)ccc2c(C)cc(=O)oc12,pK1,7.17,25,C=0.0001,O5,Approximate,M63,,,"2H-Chromen-2-one, 8-acetyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5558,,A -5559,Cc1cc(=O)oc2cc(O)c(CC(=O)O)cc12,pK2,8.09,25,C=0.0001,O5,Approximate,M63,,,"acetic acid, 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5559,,A -5560,CCc1cc2c(C)cc(=O)oc2cc1O,pK1,8.01,25,C=0.0001,O5,Approximate,M63,,,"2H-Chromen-2-one, 6-ethyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5560,,A -5561,CC#CC#CC=C=CC(O)CCC(=O)O,pK1,4.90,,Conditions not stated,O5(?),Uncertain,B169c,,,"dodeca-5,6-diene-8,10-diynoic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Odyssic acid,serjeant,serjeant5561,,A -5562,CC1(C(=O)O)CC1(C(=O)O)c1ccccc1,pK1(cis),3.84,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5562,,A -5562,CC1(C(=O)O)CC1(C(=O)O)c1ccccc1,pK2(cis),6.28,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5562,,A -5562,CC1(C(=O)O)CC1(C(=O)O)c1ccccc1,pK1(trans),3.61,20 (assumed),,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5562,,A -5562,CC1(C(=O)O)CC1(C(=O)O)c1ccccc1,pK2(trans),5.33,20 (assumed),,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5562,,A -5563,O=C(O)c1ccc(C2CCCC2)cc1,pK1,4.21,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-cyclopentyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5563,,A -5564,CC(=CC(=O)O)c1cc(C)cc(C)c1O,pK(cis),4.54,30,Estimated value of mixed constant,,Uncertain,H37,,,"2-Butenoic acid, 3-(2-hydroxy-3,5-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5564,,A -5565,CCOC(=O)C(C(C)=O)c1ccccc1,pK1,10.43,25.7,,O5,Uncertain,R53,,,Ethyl 3-oxo-2-phenylbutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5565,,A -5565,CCOC(=O)C(C(C)=O)c1ccccc1,pK1,10.55,20.4,,E3bg,Uncertain,R53,,,Ethyl 3-oxo-2-phenylbutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5565,,A -5566,CCOC(=O)CC(=O)c1ccc(C)cc1,pK1,10.73,20,,O5,Approximate,E26,,,Ethyl 3-oxo-3-(p-tolyl)propanoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5566,,A -5567,CC(CC(=O)O)(Cc1ccccc1)C(=O)O,pK1,4.14,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-benzyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5567,,A -5567,CC(CC(=O)O)(Cc1ccccc1)C(=O)O,pK2,6.49,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-benzyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5567,,A -5568,CCC(CC(=O)O)(C(=O)O)c1ccccc1,pK1,3.47,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5568,,A -5568,CCC(CC(=O)O)(C(=O)O)c1ccccc1,pK2,6.52,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5568,,A -5569,COC(=O)C(C)(CC(=O)O)c1ccccc1,pK1,4.46,20,,E3bg,Approximate,F28,,,"butanoic acid, 3-methoxycarbonyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5569,,A -5570,COC(=O)CC(C)(C(=O)O)c1ccccc1,pK1,4.15,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-methyl-4-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5570,,A -5571,CCOC(=O)CC(=O)c1ccc(OC)cc1,pK1,11.12,20,,O5,Approximate,E26,,,Ethyl 3-(p-methoxyphenyl)-3-oxopropanoate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5571,,A -5572,CC(CC(=O)O)(CC(=O)O)c1ccccc1,pK1,4.12,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5572,,A -5572,CC(CC(=O)O)(CC(=O)O)c1ccccc1,pK2,6.17,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5572,,A -5573,CCC(C(=O)O)(C(=O)O)c1cccc(C)c1,pK2,7.21,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(3-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5573,,A -5573,CCC(C(=O)O)(C(=O)O)c1cccc(C)c1,pK2,7.24,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(3-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5573,,A -5574,CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1,pK2,7.26,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5574,,A -5574,CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1,pK2,7.29,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5574,,A -5575,CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1,pK2,7.24,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5575,,A -5575,CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1,pK2,7.27,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5575,,A -5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,pK1,3.4,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5576,,A -5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,pK2,4.3,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5576,,A -5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,pK3,5.3,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5576,,A -5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,pK4,6.8,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5576,,A -5577,CC(CCCC(=O)O)c1ccccc1,pK1,4.8,25,,E3bg,Uncertain,C57,,,"hexanoic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5577,,A -5578,CCCCc1ccc(C(O)C(=O)O)cc1,pK1,3.58,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-butylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5578,,A -5579,CCCC(=O)c1c(O)oc(CCC)cc1=O,pK1,5.47,20,C=0.001-0.0025,E3bg,Approximate,A37,,,"4H-Pyran-4-one, 3-butyryl-2-hydroxy-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5579,,A -5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,pK1,3.5,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5580,,A -5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,pK2,4.45,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5580,,A -5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,pK3,5.2,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5580,,A -5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,pK4,6.35,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5580,,A -5581,CCCCc1cc(C)c(O)cc1C,pK1,10.74,20,,O5,Approximate,D30,,,"phenol, 4-butyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5581,,A -5582,Cc1cc(C)c(O)c(C(C)(C)C)c1,pK1,12.04,20,,O5,Approximate,D30,,,"phenol, 2-tert-butyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5582,,A -5583,CC(C)c1cccc(C(C)C)c1O,pK1,11.10,20,,O5,Approximate,D30,,,"phenol, 2,6-diisopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5583,,A -5584,CCCc1ccc(O)c(CCC)c1,pK1,10.91,20,,O5,Approximate,D30,,,"phenol, 2,4-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5584,,A -5585,CCCc1cccc(CCC)c1O,pK1,11.25,20,,O5,Approximate,D30,,,"phenol, 2,6-dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5585,,A -5586,CCc1c(O)ccc(C(C)C)c1C,pK1,10.85,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl-4-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5586,,A -5587,CCc1cc(C(C)C)c(O)cc1C,pK1,10.01,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-ethyl-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5587,,A -5588,CCCCCCc1ccccc1O,pK1,10.66,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-hexyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5588,,A -5589,O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1,pK1,3.30,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,Oxybis(1-cyclopentanecarboxylic acid),"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5589,,A -5589,O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1,pK2,6.00,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,Oxybis(1-cyclopentanecarboxylic acid),"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5589,,A -5590,CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1,pK1(trans),4.29,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5590,,A -5590,CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1,pK2(trans),6.08,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5590,,A -5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,pK1,2.20,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5591,,A -5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,pK2,10.25,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5591,,A -5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,pK1(D2O),2.77,25 (assumed),racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5591,,A -5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,pK2(D2O),10.92,25 (assumed),racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5591,,A -5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,pK1,3.39,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5592,,A -5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,pK2,8.06,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5592,,A -5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,pK1(D2O),4.29,25 (assumed),,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5592,,A -5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,pK2(D2O),8.50,25 (assumed),,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5592,,A -5593,CCCCCCCCCCCC(=O)O,pK1,5.3,20,Titration of Na-salt-below c.m.c,E3bg,Uncertain,N42,,,Dodecanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Lauric acid,serjeant,serjeant5593,,A -5594,CC1(C)CCC(C2CCC(C)(C)N2)N1,pK1,6.95,,Conditions not stated,E3bg,Uncertain,B144,,,"2,2'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5594,,A -5594,CC1(C)CCC(C2CCC(C)(C)N2)N1,pK2,10.3,,Conditions not stated,E3bg,Uncertain,B144,,,"2,2'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5594,,A -5595,CC1(C)CC(C2CCC(C)(C)N2)CN1,pK1,9.2,5,Conditions not stated,E3bg,Uncertain,B144,,,"2,3'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5595,,A -5596,O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1,pK1,2.95,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5596,,A -5596,O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1,pK2,9.46,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5596,,A -5597,O=C(O)c1cc(=O)cc(-c2ccccc2)s1,pK1,2.59,25,,C1,Uncertain,S11,,,"4H-1-Thiapyran-2-carboxylic acid, 4-oxo-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5597,,A -5598,O=C(O)C(=O)C=S1SCC=C1c1ccccc1,pK1,2.75,25,,C1,Uncertain,S11,,,"propanoic acid, 2-oxo-3-(5-phenyl-1,2-dithiacyclopent-4-en-1-ylidene)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5598,,A -5599,O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1,pK1,3.848,25,C=0.00002,O5a,Approximate,R30,,,"biphenyl-2-ol, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5599,,A -5600,Oc1cc(-c2ccccc2)ccc1Cl,pK1,8.07,25,"C=0.0001-0.0002, I=0.1, 0.5% ethanol, mixed constant",O5,Approximate,S76,,,"biphenyl-3-ol, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5600,,A -5601,Oc1ccccc1-c1ccc(Br)cc1,pK1,10.96,,,E,,D49,,,"biphenyl-2-ol, 4'-bromo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5601,,A -5602,Oc1ccccc1-c1ccc(I)cc1,pK1,10.92,,,E,,D49,,,"biphenyl-2-ol, 4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5602,,A -5603,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,pK1,8.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5603,,A -5604,O=[N+]([O-])c1ccc(-c2ccccc2O)cc1,pK1,10.42,,,E,,D49,,,"biphenyl-2-ol, 4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5604,,A -5605,O=[N+]([O-])c1ccc(-c2ccccc2)cc1O,pK1,6.74,25,"C=0.00001-0.0001 I=0.1, mixed constant",O5,Approximate,H11,,,"biphenyl-3-ol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5605,,A -5606,O=[N+]([O-])c1cc(-c2ccccc2)ccc1O,pK1,6.73,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"biphenyl-4-ol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5606,,A -5607,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cn1,pK1(-NH),15.46,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 2-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5607,,A -5608,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,pK2(-NH),14.59,20,"C=0.001 In aq. NaOH, H_ scale",O7,,H6,,,"benzoic acid, 3-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5608,,A -5609,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,pK2(-NH),14.42,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5609,,A -5611,Oc1ccc(/N=N/c2ccccc2)cc1O,pK1,7.50,20+0.5,"C=0.00004, I=0.1, (May contain 20% ethanol)",O5,Uncertain,N27,,,"1,2-Benzenediol, 4-phenylazo-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Azobenzene-3,4-diol",serjeant,serjeant5611,,A -5611,Oc1ccc(/N=N/c2ccccc2)cc1O,pK2,12.46,20+0.5,"C=0.00004, I=0.1, (May contain 20% ethanol)",O5,Uncertain,N27,,,"1,2-Benzenediol, 4-phenylazo-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,"Azobenzene-3,4-diol",serjeant,serjeant5611,,A -5612,Oc1ccccc1/N=N/c1ccccc1O,pK1,7.8,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"phenol, 2-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Azobenzene-2,2'-diol",serjeant,serjeant5612,,A -5612,Oc1ccccc1/N=N/c1ccccc1O,pK2,11.5,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"phenol, 2-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Azobenzene-2,2'-diol",serjeant,serjeant5612,,A -5614,CC1(c2ccccc2)C(=O)NC(=O)C1C#N,pK1,6.20,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F9, F27",,,"2,5-Pyrrolidinedione, 3-cyano-4-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5614,,A -5615,O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1,pK1,5.81,20,C=0.001,E3bg,Approximate,P53,,,"purine-2,6(1H,3H)-dione, 9-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5615,,A -5616,Oc1ccc(N=Nc2ccccc2O)c(O)c1,pK1,6.6,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5616,,A -5616,Oc1ccc(N=Nc2ccccc2O)c(O)c1,pK2,8.7,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5616,,A -5616,Oc1ccc(N=Nc2ccccc2O)c(O)c1,pK3,12.2,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5616,,A -5617,Nc1ccc(-c2ccccc2O)cc1,pK1(OH),11.48,,,E,,D49,,,"biphenyl-2-ol, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5617,,A -5618,ON(N=Nc1ccccc1)c1ccccc1,pK1,11.41,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P91, P89",,,"triazen-3-ol, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5618,,A -5618,ON(N=Nc1ccccc1)c1ccccc1,pK1,11.55,25,C=0.001 (Solutions unstable),O5,Uncertain,R13,,,"triazen-3-ol, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5618,,A -5619,CC(=O)Nc1cc(O)cc2ccccc12,pK1,9.31,25,C=0.001,E3bg,Approximate,B155,,,"acetamide, N-(3-hydroxy-1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5619,,A -5620,CC(=O)Nc1cc(O)c2ccccc2c1,pK1,8.87,25,C=0.001,E3bg,Approximate,B155,,,"acetamide, N-(4-hydroxy-2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5620,,A -5621,Cc1ccnc(N=Nc2ccc(O)cc2O)c1,pK1,11.38,not_stated,Mixed constant for ortho-OH,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(4-methyl-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5621,,A -5622,Cc1ccc(N=Nc2ccc(O)cc2O)nc1,pK1,11.38,not_stated,Mixed constant for ortho-OH,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(5-methyl-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5622,,A -5623,O=P(O)(c1ccccc1)c1ccccc1,pK1,1.72,20+2,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K55,,,Diphenylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5623,,A -5623,O=P(O)(c1ccccc1)c1ccccc1,pK1,2.32,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Diphenylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5623,,A -5625,O=P(O)(Oc1ccccc1)c1ccccc1,pK1,0.68,20+2,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K55,,,Phenyl hydrogen phenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5625,,A -5626,CCOC(=O)c1c(-c2ccccc2)[nH]oc1=O,pK1,1.86,25,"I=1(NaClO4), mixed constant",E3bg,Uncertain,D7,,,"Ethyl 2,5-dihydro-5-oxo-3-phenylisoxazole-4-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5626,,A -5627,O=C(O)C1CCNC1,pK1(COOH),3.02,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,3-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5627,,A -5627,O=C(O)C1CCNC1,pK1(NH),8.96,20 (assumed),"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,3-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5627,,A -5628,Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1[N+](=O)[O-],pK1,6.47,23.5,,O5,Uncertain,B83,,,"pyrimidine-2,4(1H,3H)-dione, 3-benzyl-6-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5628,,A -5629,O=P(O)(Oc1ccccc1)Oc1ccccc1,pK1,0.26,20+2,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Diphenyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5629,,A -5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,pK1,1.61,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,serjeant5630,,A -5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,pK2,2.20,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,serjeant5630,,A -5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,pK3,3.18,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,serjeant5630,,A -5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,pK4,8.61,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,serjeant5630,,A -5631,S=P(S)(c1ccccc1)c1ccccc1,pK1,1.75,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Bis(phenyl)phosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5631,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.441,25,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.41,25,Conditions not stated,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.29,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.3,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.594,15,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.516,20,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.375,30,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.314,35,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.254,40,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.184,45,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.129,50,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phenobarbitone,serjeant,serjeant5632,,A -5633,CC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O,pK1,7.69,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-methyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5633,,A -5634,CCC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O,pK1,8.49,not_stated,4% ethanol,E3bg,Uncertain,F27,,,"2,5-Pyrrolidinedione, 3-ethyl-3-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5634,,A -5635,O=C(O)CNc1cc(C(=O)O)c(NCC(=O)O)cc1C(=O)O,pK1,2.8,22,"C=0.003, I=0.1 (KCl), mixed constants",E3bg,Uncertain,U3,,,"1,4-Benzenedicarboxylic acid, 2,5-bis(carboxymethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5635,,A -5635,O=C(O)CNc1cc(C(=O)O)c(NCC(=O)O)cc1C(=O)O,pK2,3.45,22,"C=0.003, I=0.1 (KCl), mixed constants",E3bg,Uncertain,U3,,,"1,4-Benzenedicarboxylic acid, 2,5-bis(carboxymethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5635,,A -5635,O=C(O)CNc1cc(C(=O)O)c(NCC(=O)O)cc1C(=O)O,pK3,4.40,22,"C=0.003, I=0.1 (KCl), mixed constants",E3bg,Uncertain,U3,,,"1,4-Benzenedicarboxylic acid, 2,5-bis(carboxymethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5635,,A -5635,O=C(O)CNc1cc(C(=O)O)c(NCC(=O)O)cc1C(=O)O,pK4,7.00,22,"C=0.003, I=0.1 (KCl), mixed constants",E3bg,Uncertain,U3,,,"1,4-Benzenedicarboxylic acid, 2,5-bis(carboxymethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5635,,A -5636,CC1(Cc2ccccc2)CC(=O)NC1=O,pK1,9.30,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3-benzyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5636,,A -5637,CCC1(c2ccccc2)CC(=O)NC1=O,pK1,8.76,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3-ethyl-3-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5637,,A -5638,CC(=O)C(C(C)=O)C(=O)Nc1ccccc1,pK1,6.81,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-acetyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5638,,A -5639,CC(=O)Nc1ccc(C2CC2C(=O)O)cc1,pK1(trans),4.57,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-acetylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5639,,A -5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,pK2,1.9,25,I=0.1(KNO3),E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzoylmethyl",serjeant,serjeant5640,,A -5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,pK3,7.89,25 (assumed),I=0.1(KNO3),E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzoylmethyl",serjeant,serjeant5640,,A -5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,pK1,1.25,25,"C=0.005, I=0.1 (KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzoylmethyl",serjeant,serjeant5640,,A -5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,pK2,1.85,25,"C=0.005, I=0.1 (KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzoylmethyl",serjeant,serjeant5640,,A -5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,pK3,8.02,25,"C=0.005, I=0.1 (KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-benzoylmethyl",serjeant,serjeant5640,,A -5641,O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O,pK1,3.49,20,C=0.01,E3bg,Uncertain,A16,,,"pentanedioic acid, 2-benzoylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5641,,A -5641,O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O,pK2,4.99,20,C=0.01,E3bg,Uncertain,A16,,,"pentanedioic acid, 2-benzoylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5641,,A -5642,COc1ccccc1C1CN(O)C(=O)C1C(=O)O,pK1,2.5,,Conditions not stated,E3bg,Uncertain,B102,,,"3-Pyrrolidinecarboxylic acid, 1-hydroxy-4-(2-methoxyphenyl)-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5642,,A -5642,COc1ccccc1C1CN(O)C(=O)C1C(=O)O,pK2,7.2,,Conditions not stated,E3bg,Uncertain,B102,,,"3-Pyrrolidinecarboxylic acid, 1-hydroxy-4-(2-methoxyphenyl)-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5642,,A -5643,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1,pK1,1.45,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5643,,A -5643,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1,pK2,2.39,20 (assumed),"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5643,,A -5643,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1,pK3,9.26,20 (assumed),"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5643,,A -5644,CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,pK1,3.30,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5644,,A -5644,CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,pK2,5.92,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5644,,A -5645,COC(=O)C(C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1,pK1,4.27,20,,E3bg,Approximate,F28,,,"butanoic acid, 3-methoxycarbonyl-3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5645,,A -5646,COC(=O)CC(C)(C(=O)O)c1ccc([N+](=O)[O-])cc1,pK1,3.70,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-methyl-2-(4-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5646,,A -5647,CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,pK1,4.01,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5647,,A -5647,CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,pK2,6.13,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5647,,A -5648,CCc1cc2c(O)ccc(CC)c2s1,pK1,9.56,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-4-ol, 2,7-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5648,,A -5649,CCc1ccc(O)c2sc(C)c(C)c12,pK1,8.99,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-7-ol, 4-ethyl-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5649,,A -5651,COc1ccc2c(CC(N)C(=O)O)c[nH]c2c1,pK1(NH),16.7,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"propanoic acid, 2-amino-3-(6-methoxyindol-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5651,,A -5652,Cn1c(=S)[nH]c2cc3c(cc21)CCCC3,pK1,10.78,20,C=0.000006 in 0.01M buffer,O5,Uncertain,B131,,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione, 5,6,7,8-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5652,,A -5653,Oc1ccc(C2CCCCC2)cc1Cl,pK1,8.66,25,"C=0.0001-0.0002, I=0.1, mixed -constant",O5,Approximate,S76,,,"phenol, 2-chloro-4-cyclohexyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5653,,A -5654,CCC(C(C)=O)C(=O)Nc1ccccc1,pK1,12.93,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-ethyl-3-oxo-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5654,,A -5655,CCNc1nc(C)c2nc(C(=O)O)c(=O)n(CC)c2n1,pK1,3.82,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-7,8-dihydro-4-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5655,,A -5657,O=C(O)CCCC(=O)NOCc1ccccc1,pK1,4.7,,Conditions not stated,E3bg,Uncertain,A50,,,"pentanoic acid, 5-benzyloxyamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5657,,A -5657,O=C(O)CCCC(=O)NOCc1ccccc1,pK2,10.2,,Conditions not stated,E3bg,Uncertain,A50,,,"pentanoic acid, 5-benzyloxyamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5657,,A -5658,Cc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1,pK1,2.46,,C=0.001,E3bg,Uncertain,T16,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxy-5-methylbenzyl)",serjeant,serjeant5658,,A -5658,Cc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1,pK2,8.30,,C=0.001,E3bg,Uncertain,T16,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxy-5-methylbenzyl)",serjeant,serjeant5658,,A -5658,Cc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1,pK3,11.04,,C=0.001,E3bg,Uncertain,T16,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-hydroxy-5-methylbenzyl)",serjeant,serjeant5658,,A -5659,O=C(O)CN(CCOc1ccccc1)CC(=O)O,pK3,8.49,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"3-Azapentanedioic acid, 3-(2-phenoxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(2-phenoxyethyl)",serjeant,serjeant5659,,A -5660,COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CN,pK1(-OH),7.5,not_stated,8M urea,O5,Uncertain,M42,,,Methyl 5-amino-2-(4-hydroxy-3-nitrobenzyl)-4-oxo-3-azapentanoate,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Glycyltyrosine methyl ester, 3-nitro",serjeant,serjeant5660,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,8.37,25,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,8.34,25,Conditions not stated,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,8.3,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,8.494,15,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,8.435,20,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,8.301,30,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,8.229,35,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,8.147,40,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,8.066,45,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,pK1,7.972,50,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Hexobarbital,serjeant,serjeant5662,,A -5663,CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,pK1,7.50,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5663,,A -5665,CC(C)(C)c1ccc(S(=O)CC(=O)O)cc1,pK1,2.773,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-tert-butylphenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5665,,A -5666,CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1,pK1,2.598,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-tert-butylphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5666,,A -5667,Cc1ncc(CO)c(C=N[C@H](C(=O)O)[C@@H](C)O)c1O,pK1,9.89,25,"C=0.0001, I=1.0(KCl)",O5,Approximate,M111,,,"butanoic acid, 3-hydroxy-2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Pyridoxylidene-threonine,serjeant,serjeant5667,,A -5668,O=C(O)c1cc(NCCO)c(C(=O)O)cc1NCCO,pK1,3.77,22,"C=0.003, I=0.1(KCl), mixed constants",E3bg,Approximate,U3,,,"1,4-Benzenedicarboxylic acid, 2,5-bis(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5668,,A -5668,O=C(O)c1cc(NCCO)c(C(=O)O)cc1NCCO,pK2,6.85,22,"C=0.003, I=0.1(KCl), mixed constants",E3bg,Approximate,U3,,,"1,4-Benzenedicarboxylic acid, 2,5-bis(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5668,,A -5668,O=C(O)c1cc(NCCO)c(C(=O)O)cc1NCCO,pK1,3.71,22,I=0.1 (KCl),E3bg,Uncertain,U5,,,"1,4-Benzenedicarboxylic acid, 2,5-bis(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5668,,A -5668,O=C(O)c1cc(NCCO)c(C(=O)O)cc1NCCO,pK2,6.79,22,I=0.1 (KCl),E3bg,Uncertain,U5,,,"1,4-Benzenedicarboxylic acid, 2,5-bis(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5668,,A -5671,CCNc1nc(C)c2c(n1)N(CC)C(O)=C(C(=O)O)N2,pK1,6.96,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-5,8-dihydro-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5671,,A -5672,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK1,4.50,22,,E3bg,Approximate,M53,,,"adenosine, N(6),N(6)-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5672,,A -5675,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,pK1,8.08,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-(1-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5675,,A -5676,C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O,pK1,7.79,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-isobutyl-5-(2-methylallyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5676,,A -5678,C[N+](C)(C)CCC(=O)NO.[I-],pK1(trans),2.7,,,,,Y8,,,"Cyclobutane-1,2-bis(N-iminodiacetic acid)","['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,(2-(Hydroxycarbamoyl)ethyl)trimethylammonium iodide,serjeant,serjeant5678,,A -5678,C[N+](C)(C)CCC(=O)NO.[I-],pK2(trans),2.8,,,,,Y8,,,"Cyclobutane-1,2-bis(N-iminodiacetic acid)","['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,(2-(Hydroxycarbamoyl)ethyl)trimethylammonium iodide,serjeant,serjeant5678,,A -5678,C[N+](C)(C)CCC(=O)NO.[I-],pK3(trans),5.80,,,,,Y8,,,"Cyclobutane-1,2-bis(N-iminodiacetic acid)","['OPSIN_nickname1', 'chemaxon_nickname1']",2.0,(2-(Hydroxycarbamoyl)ethyl)trimethylammonium iodide,serjeant,serjeant5678,,A -5679,CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C,pK1,4.05,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4)-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5679,,A -5679,CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C,pK2,13,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4)-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5679,,A -5680,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C,pK1,3.92,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4),N(4),5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5680,,A -5680,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C,pK2,13,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4),N(4),5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5680,,A -5681,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCCC1,pK1,1.60,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycycloheptyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-carboxycycloheptyl)",serjeant,serjeant5681,,A -5681,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCCC1,pK2,2.61,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycycloheptyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-carboxycycloheptyl)",serjeant,serjeant5681,,A -5681,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCCC1,pK3,12.06,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycycloheptyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Iminodiacetic acid, N-(1-carboxycycloheptyl)",serjeant,serjeant5681,,A -5683,CN(C)Cc1ccc(CN(C)C)c(O)c1O,pK1,6.35,31.5,"I=0.2(KCl), mixed constants",E3bg,Approximate,S33,,,"1,2-Benzenediol, 3,6-bis(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5683,,A -5683,CN(C)Cc1ccc(CN(C)C)c(O)c1O,pK2,9.65,31.5,"I=0.2(KCl), mixed constants",E3bg,Approximate,S33,,,"1,2-Benzenediol, 3,6-bis(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5683,,A -5683,CN(C)Cc1ccc(CN(C)C)c(O)c1O,pK1,6.39,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3,6-bis(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5683,,A -5684,CCC(C)c1cnc(CC(C)C)c(=O)n1O,pK1,5.5,,Conditions not stated,E3bg,Uncertain,D59,,,"pyrazin-2(1H)-one, 6-sec-butyl-1-hydroxy-3-isobutyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Aspergillic acid,serjeant,serjeant5684,,A -5685,CCC(C)(O)c1cnc(CC(C)C)c(=O)n1O,pK1,4.9,,Conditions not stated,E3bg,Uncertain,D59,,,"pyrazin-2(1H)-one, 1-hydroxy-6-(1-hydroxy-1-methylpropyl)-3-isobutyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,"Aspergillic acid, hydroxy",serjeant,serjeant5685,,A -5686,CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O,pK1,8.14,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)trione, 5-(1,3-dimethylbutyl)-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5686,,A -5687,CCCCCCC1(CC)C(=O)NC(=O)NC1=O,pK1,7.79,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5687,,A -5688,CC(C(=O)O)N(CCN(CC(=O)O)C(C)C(=O)O)CC(=O)O,pK1,2.29,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,G48,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-di-(2-propanoic acid)",serjeant,serjeant5688,,A -5688,CC(C(=O)O)N(CCN(CC(=O)O)C(C)C(=O)O)CC(=O)O,pK2,2.91,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,G48,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-di-(2-propanoic acid)",serjeant,serjeant5688,,A -5688,CC(C(=O)O)N(CCN(CC(=O)O)C(C)C(=O)O)CC(=O)O,pK3,6.82,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,G48,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-di-(2-propanoic acid)",serjeant,serjeant5688,,A -5688,CC(C(=O)O)N(CCN(CC(=O)O)C(C)C(=O)O)CC(=O)O,pK4,10.60,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,G48,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-di-(2-propanoic acid)",serjeant,serjeant5688,,A -5689,CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK1(meso),1.76,20,I=0.1(KCl),E3bg,Approximate,I16,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5689,,A -5689,CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK2(meso),2.69,20,I=0.1(KCl),E3bg,Approximate,I16,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5689,,A -5689,CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK3(meso),6.29,20,I=0.1(KCl),E3bg,Approximate,I16,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5689,,A -5689,CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK4(meso),11.22,20,I=0.1(KCl),E3bg,Approximate,I16,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5689,,A -5689,CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK1(racemic),2.4,20 (assumed),concentration constants,E,,M23,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5689,,A -5689,CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK2(racemic),3.5,20 (assumed),concentration constants,E,,M23,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5689,,A -5689,CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK3(racemic),6.12,20 (assumed),concentration constants,E,,M23,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5689,,A -5689,CC(C(C)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK4(racemic),11.7,20 (assumed),concentration constants,E,,M23,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5689,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,1.9,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.45,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.05,20 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.66,20 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,8.96,20 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.35,20 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,1.9,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.66,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.07,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.45,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Tetramethylenedinitrilotetraacetic acid,serjeant,serjeant5690,,A -5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,pK1,2.20,ca. 20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,serjeant5692,,A -5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,pK2,3.18,ca. 20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,serjeant5692,,A -5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,pK3,7.52,ca. 20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,serjeant5692,,A -5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,pK4,9.26,ca. 20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,serjeant5692,,A -5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,pK5,11.24,ca. 20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,serjeant5692,,A -5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,pK6,11.79,ca. 20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,serjeant5692,,A -5693,CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,1.8,24.2,C=0.002,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,N-Butyl(ethylenedinitrilo)triacetic acid),serjeant,serjeant5693,,A -5693,CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,6.64,24.2 (assumed),C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,N-Butyl(ethylenedinitrilo)triacetic acid),serjeant,serjeant5693,,A -5693,CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,10.04,24.2 (assumed),C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,N-Butyl(ethylenedinitrilo)triacetic acid),serjeant,serjeant5693,,A -5694,O=C1C(Br)=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C1Br,pK1,6.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(3,5-dibromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5694,,A -5695,O=C1C(Cl)=CC(=Nc2ccc(O)c(Cl)c2)C=C1Cl,pK1,5.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(3-chloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5695,,A -5696,O=C1C(Br)=CC(=Nc2ccc(O)c(Br)c2)C=C1Br,pK1,5.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(3-bromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5696,,A -5697,O=C1C=CC(=Nc2c(Cl)cc(O)cc2Cl)C=C1,pK1,5.90,26,"I=0.1, mixed constant",O5,Approximate,A76,,,"2,5-Cyclohexadien-1-one, 4-(2,6-dichloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5697,,A -5698,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1,pK1,5.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5698,,A -5699,O=C1C=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C1,pK1,5.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5699,,A -5701,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2S(=O)(=O)O)c([N+](=O)[O-])c1,pK2(-NH),11.97,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5701,,A -5702,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,pK2(-NH),10.28,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 3-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5702,,A -5703,O=C1NC(=S)SC1=C/C=C/c1ccccc1,pK1,7.68,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-cinnamylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5703,,A -5705,O=P(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,pK1,1.68,not_stated,"C=0.005, I=0.025, mixed constant -7% ethanol",E3bg,Uncertain,M57,,,Bis(4-chlorophenyl)phosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5705,,A -5706,O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,pK1,0.20,20+2,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4) -concentration constant",DIS,Uncertain,K56,,,Bis(4-chlorophenyl) hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5706,,A -5707,O=[N+]([O-])c1ccc(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,pK1(-NH),14.05,20,C=0.001. In aq. H_ scale,O7,Uncertain,H6,,,"benzenesulfonic acid, 3-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5707,,A -5708,O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)c([N+](=O)[O-])c1,pK2(-NH),13.92,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 4-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5708,,A -5709,S=P(S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,pK1,1.79,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Bis(4-chlorophenyl)phosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5709,,A -5710,ON(N=Nc1ccccc1Cl)c1ccccc1,pK1,10.52,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(2-chlorophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5710,,A -5711,ON(N=Nc1ccc(Cl)cc1)c1ccccc1,pK1,10.72,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(4-chlorophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5711,,A -5713,ON(N=Nc1ccc(Br)cc1)c1ccccc1,pK1,10.86,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(4-bromophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5713,,A -5714,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2)c1,pK1,7.50,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 3-nitro-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5714,,A -5715,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1,pK1,7.42,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5715,,A -5716,O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1,pK1,6.94,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(3-nitrophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5716,,A -5717,O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1,pK1,6.20,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(4-nitrophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5717,,A -5718,O=S(=O)(O)c1ccc(O)c(N=Nc2ccccc2)c1,pK1,7.53,not_stated,"C=0.00005, mixed constant",O5,Uncertain,M20,,,"benzenesulfonic acid, 4-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5718,,A -5719,O=[N+]([O-])c1ccc(P(=O)(O)Oc2ccccc2)cc1,pK1,2.5,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Phenyl hydrogen p-nitrophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5719,,A -5720,O=[N+]([O-])c1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1,pK1(-NH),15.74,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-anilino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5720,,A -5721,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1,pK2,7.62,20+0.5,"C=0.00002, I=0.1",O5,Uncertain,N27,,,"benzenesulfonic acid, 4-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5721,,A -5721,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1,pK3,12.62,20+0.5,"C=0.00002, I=0.1",O5,Uncertain,N27,,,"benzenesulfonic acid, 4-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5721,,A -5722,O=[N+]([O-])c1ccc(Nc2ccccc2S(=O)(=O)O)cc1,pK1(-NH),15.59,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5722,,A -5723,O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1,pK1(-NH),15.43,20,"C=0.001. In aq. NaOH, H_ scale",O7,,H6,,,"benzenesulfonic acid, 4-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5723,,A -5724,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,pK1,0.10,not_stated,"C=0.00001, I=1(KCl), mixed constant",O5,Uncertain,F24,,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5724,,A -5724,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,pK2,6.14,not_stated (assumed),"C=0.00001, mixed constants",O5,Uncertain,F24,,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5724,,A -5724,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,pK3,7.72,not_stated (assumed),"C=0.00001, mixed constants",O5,Uncertain,F24,,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5724,,A -5725,Nc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,pK1(NH),6.19,27+2,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N-(3,5-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5725,,A -5726,O=C(CS)Nc1ccc2ccccc2c1,pK1,8.52,,,SOL,,U13,,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Thionalide,serjeant,serjeant5726,,A -5726,O=C(CS)Nc1ccc2ccccc2c1,pK1,8.39,,,SOL,,Y4,,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Thionalide,serjeant,serjeant5726,,A -5726,O=C(CS)Nc1ccc2ccccc2c1,pK1,8.21,,,,,P64,,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Thionalide,serjeant,serjeant5726,,A -5728,O=S(=O)(Nc1ccccc1)c1ccccc1,pK1,8.31,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5728,,A -5729,S=P(S)(Oc1ccccc1)Oc1ccccc1,pK1,1.81,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K6, K5",,,"O,O-Diphenyl hydrogen phosphorodithioate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5729,,A -5730,O=P(S)(Oc1ccccc1)Oc1ccccc1,pK1,1.5,20,"C=0.005, 7% ethanol -80% thiol tautomer",E3bg,Very uncertain,K6,,,"O,O-Diphenyl S-hydrogen phosphorothioate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5730,,A -5731,O=P(O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1,pK1,6.4,,Conditions not stated,O5,Uncertain,K60,,,"phenylphosphonic acid, 4-(4-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5731,,A -5732,O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1,pK1,7.9,,Conditions not stated,O5,Uncertain,K60,,,"benzenearsonic acid, 4-(4-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5732,,A -5734,Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,pK1(NH),6.97,27+2,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5734,,A -5735,O=S(=O)(O)c1ccc(N=NN(O)c2ccccc2)cc1,pK1(OH),9.99,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P91, P89",,,"triazen-3-ol, 3-phenyl-1-(4-sulfophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5735,,A -5736,CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1,pK1,8.20,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-(4-dimethylaminobenzylidene)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5736,,A -5737,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,pK1(NH),8.89,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-amino-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5737,,A -5737,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,pK1,8.07,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5737,,A -5738,Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,pK1,9.05,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5738,,A -5739,CCC1(c2ccccc2)C(=O)NC(=S)NC1=O,pK1,6.30,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-phenyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5739,,A -5741,Nc1ccc(P(=O)(O)Oc2ccccc2)cc1,pK1,4.0,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Phenyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5741,,A -5742,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccc(Cl)cc1,pK1,1.55,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5742,,A -5742,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccc(Cl)cc1,pK2,2.31,20 (assumed),"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5742,,A -5742,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccc(Cl)cc1,pK3,8.88,20 (assumed),"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5742,,A -5745,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,pK1,1.60,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5745,,A -5745,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,pK2,2.20,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5745,,A -5745,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,pK3,5.90,25 (assumed),"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5745,,A -5750,CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,pK1,7.12,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-cyclohex-1-enyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5750,,A -5750,CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,pK2,11.8,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-cyclohex-1-enyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5750,,A -5751,O=[N+]([O-])c1ccc(P(=O)(O)OC2CCCCC2)cc1,pK1,2.6,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Cyclohexyl hydrogen 4-nitrophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5751,,A -5752,C[N+](C)(C)c1ccc(O)c(C=CC(=O)O)c1.[O-][Cl+3]([O-])([O-])[O-],pK1(cis),3.43,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"N,N,N-Trimethyl-3-(2-carboxyvinyl)-4-hydroxyanilinium perchlorate","['OPSIN_name1', 'chemaxon_name1']",2.0,"Propenoic acid, 3-(2-hydroxy-5-trimethylammonio)phenyl-, perchlorate",serjeant,serjeant5752,,A -5753,C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O,pK1,7.70,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5753,,A -5754,Cc1ncc(CO)c(C=NC(C(=O)O)C(C)OP(=O)(O)O)c1O,pK1,10.48,25,"C=0.0001, I=1.0(KCl), pK of aldimine",O5,Approximate,M111,,,"butanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Pyridoxylidene-O-phosphotreonine,serjeant,serjeant5754,,A -5755,CN1CC[NH+](C(=O)c2ccc(N)cc2)CC1.[Cl-],pK1,8.9,25,,E3bg,Uncertain,F35a,,,"1-Piperazinium chloride, 1-(p-aminobenzoyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5755,,A -5758,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,pK1,7.38,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5758,,A -5758,C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,pK2,12.27,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5758,,A -5759,Nc1ccc(P(=O)(O)OC2CCCCC2)cc1,pK1,3.9,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Cyclohexyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5759,,A -5760,CN(C)Cc1cc(Cl)cc(CN(C)C)c1O,pK1,5.20,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5760,,A -5761,CN(C)Cc1cc(F)cc(CN(C)C)c1O,pK1,5.77,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5761,,A -5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Dithiodiethylenedinitrilotetraacetic acid,serjeant,serjeant5767,,A -5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.53,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Dithiodiethylenedinitrilotetraacetic acid,serjeant,serjeant5767,,A -5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,8.24,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Dithiodiethylenedinitrilotetraacetic acid,serjeant,serjeant5767,,A -5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,9.23,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Dithiodiethylenedinitrilotetraacetic acid,serjeant,serjeant5767,,A -5771,OP(=S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,pK1,1.6,20,"C=0.005, 7% ethanol 54% thiol tautomer",E3bg,Very uncertain,K6,,,Bis(4-chlorophenyl)phosphinothioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5771,,A -5772,O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c(S(=O)(=O)O)c1,pK1(-NH),15.55,20,"C=0.001 -In aq. NaOH, H_ scale",O7,,H6,,,"benzenesulfonic acid, 2-(4-chloroanilino)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5772,,A -5773,O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1,pK2,6.72,20,I=0.1,O5,Uncertain,B32,,,"benzenesulfonic acid, 4-(2-bromo-4,5-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5773,,A -5773,O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1,pK3,11.9,20,I=0.1,O5,Uncertain,B32,,,"benzenesulfonic acid, 4-(2-bromo-4,5-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5773,,A -5774,O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1,pK1,7.98,20,"C=0.0001, I=0.1 (KCl)., mixed constant",O5,Approximate,V33,,,"benzenesulfonamide, 4-chloro-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5774,,A -5775,O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1,pK1,7.93,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(4-chlorophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5775,,A -5781,N#CC(=CC=CC(C#N)=C(C#N)C#N)C(C#N)C#N,pK1,-3.55,25,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,B116,,,"1,3,5-Heptatriene-1,1,2,6,7,7-hexacarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5781,,A -5781,N#CC(=CC=CC(C#N)=C(C#N)C#N)C(C#N)C#N,pK1,-3.9,25 (assumed),"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B116,,,"1,3,5-Heptatriene-1,1,2,6,7,7-hexacarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5781,,A -5782,O=C1C=C(O)c2cccc3cccc1c23,pK1,-2.1,,,O,,K13,,,"1-Phenalenone, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5782,,A -5782,O=C1C=C(O)c2cccc3cccc1c23,pK2(OH),4.80,,,O,,K13,,,"1-Phenalenone, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5782,,A -5783,O=C(c1ccccc1)c1ccc(O)cc1,pK1,7.95,25,,O5,Approximate,C79,,,"benzophenone, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5783,,A -5784,O=C(c1cccc(O)c1)c1ccc(O)cc1O,pK1,7.02,25,I=0.083,O5,Approximate,M14,,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5784,,A -5784,O=C(c1cccc(O)c1)c1ccc(O)cc1O,pK2,9.24,25,I=0.083,O5,Approximate,M14,,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5784,,A -5784,O=C(c1cccc(O)c1)c1ccc(O)cc1O,pK3,12.20,25,I=0.083,O5,Approximate,M14,,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5784,,A -5785,c1ccc(-c2nc3ccccc3[nH]2)cc1,pK1,11.91,25,C=0.000098,O5,Approximate,W1,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5785,,A -5786,Cc1cc2ccccc2c(C(=O)O)c1C,pK1,2.831,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5786,,A -5786,Cc1cc2ccccc2c(C(=O)O)c1C,pK1,2.483,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5786,,A -5786,Cc1cc2ccccc2c(C(=O)O)c1C,pK1,2.629,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5786,,A -5786,Cc1cc2ccccc2c(C(=O)O)c1C,pK1,3.021,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5786,,A -5786,Cc1cc2ccccc2c(C(=O)O)c1C,pK1,3.196,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5786,,A -5786,Cc1cc2ccccc2c(C(=O)O)c1C,pK1,3.351,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5786,,A -5787,COc1ccccc1-c1ccccc1O,pK1,10.40,20,"C=0.0001, mixed constant",O5,Approximate,M128,,,"biphenyl-2-ol, 2'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5787,,A -5788,COc1ccc(-c2ccccc2O)cc1,pK1,11.38,,,E,,D49,,,"biphenyl-2-ol, 4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5788,,A -5789,Oc1ccccc1Cc1ccccc1O,pK1,7.50,25+1,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5789,,A -5789,Oc1ccccc1Cc1ccccc1O,pK2,11.60,25+1,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5789,,A -5790,Oc1ccc(Cc2ccccc2O)cc1,pK1,8.00,25+1,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5790,,A -5790,Oc1ccc(Cc2ccccc2O)cc1,pK2,10.90,25+1,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5790,,A -5791,Oc1ccc(Cc2ccc(O)cc2)cc1,pK1,7.55,25+1,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 4-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5791,,A -5791,Oc1ccc(Cc2ccc(O)cc2)cc1,pK2,10.80,25+1,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 4-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5791,,A -5792,CCOC(=O)c1cc(O)cc2ccccc12,pK1,8.89,25,C=0.001,O5,Approximate,B155,,,Ethyl 3-hydroxy-1-naphthalenecarboxylate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5792,,A -5793,CC(C)C(=O)C1C(=O)c2ccccc2C1=O,pK1,3.2,18+2,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-isobutyryl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5793,,A -5794,O=C(O)c1ccc(C23CCCC2C3)cc1,pK1,4.02,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-(bicyclo[3.1.0]hex-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5794,,A -5795,CCc1ccc(O)c2c(CC)c(C)oc12,pK1,9.94,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 3,7-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5795,,A -5796,O=C(O)c1ccc(C2CCCCC2)cc1,pK1,4.39,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-cyclohexyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5796,,A -5797,COC(=O)CC(C)(Cc1ccccc1)C(=O)O,pK1,4.65,20,,E3bg,Approximate,F28,,,"butanoic acid, 2-benzyl-4-methoxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5797,,A -5798,CCC(CC(=O)OC)(C(=O)O)c1ccccc1,pK1,4.18,20,,E3bg,Approximate,F28,,,"butanoic acid, 2-methoxycarbonylmethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5798,,A -5799,CCC(CC(=O)O)(CC(=O)O)c1ccccc1,pK1,3.89,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-ethyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5799,,A -5799,CCC(CC(=O)O)(CC(=O)O)c1ccccc1,pK2,6.95,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-ethyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5799,,A -5800,CCC(CC(=O)O)(C(=O)OC)c1ccccc1,pK1,4.46,20,,E3bg,Approximate,F28,,,"pentanoic acid, 3-methoxycarbonyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5800,,A -5801,O=C(O)CCCCCCc1ccccc1,pK1,5.07,20,C=0.001. Value obtained by extrapolation from data in ethanol and dioxane solutions,E3bg,Uncertain,R55,,,"heptanoic acid, 7-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5801,,A -5802,COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C,pK1,5.57,25,racemic,E3bg,Approximate,G22,,,"pentanoic acid, 2-tert-butyl-3-methoxycarbonyl-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5802,,A -5802,COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C,pK2(D2O),6.08,25 (assumed),racemic,E3bg,Approximate,G22,,,"pentanoic acid, 2-tert-butyl-3-methoxycarbonyl-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5802,,A -5803,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC,pK1,5.34,25,,E3bg,Approximate,G22,,,"pentanoic acid, 2,2,3-triethyl-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5803,,A -5803,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC,pK2(D2O),5.83,25 (assumed),,E3bg,Approximate,G22,,,"pentanoic acid, 2,2,3-triethyl-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5803,,A -5804,O=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F,pK1,1.42,25,Low solubility. Estimated from stretching frequencies,,Uncertain,R56,,,"4-Biphenylcarboxylic acid, perfluoro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5804,,A -5806,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1,pK2,12.98,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 3,5-dinitro-2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5806,,A -5807,O=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],pK2(-NH),12.59,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 2-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5807,,A -5808,O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1,pK2(-NH),10.78,20,"C=0.001 In aq. NaCH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 3-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5808,,A -5809,Oc1cccc2cc3ccccc3nc12,pK1,5.31,not_stated,Mixed constants,O5,Uncertain,I21,,,4-Acridinol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5809,,A -5809,Oc1cccc2cc3ccccc3nc12,pK2,9.84,not_stated,Mixed constants,O5,Uncertain,I21,,,4-Acridinol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5809,,A -5810,O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])ccc1O,pK2,11.06,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5810,,A -5811,O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1O,pK2,11.23,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5811,,A -5812,O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,pK2,10.91,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5812,,A -5813,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,pK1(-NH),14.57,20,"C=0.001 In aq. HaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 3-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5813,,A -5814,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,pK1(-NH),14.28,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5814,,A -5817,O=C(O)c1cc(N=Nc2ccccc2)ccc1O,pK1,2.30,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5817,,A -5817,O=C(O)c1cc(N=Nc2ccccc2)ccc1O,pK2,11.64,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5817,,A -5818,Cn1c(=O)c2ncc(=O)[nH]c2n(-c2ccccc2)c1=O,pK1,3.49,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5818,,A -5820,O=C(c1cccc([N+](=O)[O-])c1)N(O)c1ccccc1,pK1,7.67,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 3-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5820,,A -5821,O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1,pK1,3.12,18-20,I=1,,Uncertain,K45,,,"benzoic acid, 2-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5821,,A -5822,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1,pK1(-NH),16.23,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5822,,A -5823,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1,pK1(-NH),15.56,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5823,,A -5824,O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccccc1,pK1,12.5,25,I=1.0(KCl),O5,Uncertain,H26,,,Phenyl 4-nitroanilinomethanoate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5824,,A -5825,ON=C(c1ccccc1)c1ccccc1,pK1,11.18,,,O5,,C26,,,Benzophenone oxime,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5825,,A -5826,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,pK1,9.97,20+1,,DIS,Uncertain,N19,,,"phenol, 2-(benzotriazol-2-yl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5826,,A -5827,O=C(Nc1ccccc1O)c1ccccc1,pK1,7.5,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, N-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5827,,A -5828,O=C(Nc1ccc(O)cc1)c1ccccc1,pK1,9.54,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5828,,A -5829,O=C(c1ccccc1)N(O)c1ccccc1,pK1,2.10,30,I=0.1(NaClO4),E3bg,Approximate,D63,,- Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5829,,A -5829,O=C(c1ccccc1)N(O)c1ccccc1,pK2,8.14,30,I=0.1(NaClO4),E3bg,Approximate,D63,,- Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5829,,A -5829,O=C(c1ccccc1)N(O)c1ccccc1,pK2,8.38,25,"C=0.01, I=0.01",E3bg,Approximate,S67,,- Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5829,,A -5829,O=C(c1ccccc1)N(O)c1ccccc1,pK2,8.30,25,"C=0.01, I=0.01",E3bg,Approximate,D76,,- Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5829,,A -5829,O=C(c1ccccc1)N(O)c1ccccc1,pK2,8.15,25 (assumed),"I=0.1(NaClO4), concentration constant",E3bg,Approximate,D76,,- Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5829,,A -5830,O=C(O)c1ccccc1Nc1ccccc1,pK1,-1.28,25,Estimated from solubility in 6-18M H2SO4,,Very uncertain,F46,,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Anthranilic acid, N-phenyl",serjeant,serjeant5830,,A -5830,O=C(O)c1ccccc1Nc1ccccc1,pK2,3.86,25 (assumed),Estimated from solubility in various buffers,,Very uncertain,F46,,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Anthranilic acid, N-phenyl",serjeant,serjeant5830,,A -5830,O=C(O)c1ccccc1Nc1ccccc1,pK2,3.99,25 (assumed),Estimated from solubility in various buffers,O5,Uncertain,F46,,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Anthranilic acid, N-phenyl",serjeant,serjeant5830,,A -5832,O=C(Nc1ccccc1)c1ccc(O)cc1O,pK1,6.8,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,4-dihydroxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5832,,A -5833,O=C(Nc1ccccc1)c1c(O)cccc1O,pK1,6.3,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,6-dihydroxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5833,,A -5837,Nc1ccc(Oc2ccccc2)cc1C(=O)O,pK1,2.34,25,"C=0.0005, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5837,,A -5837,Nc1ccc(Oc2ccccc2)cc1C(=O)O,pK2,4.88,25 (assumed),"C=0.0005, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5837,,A -5838,Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,pK1,4.48,25,,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5838,,A -5839,O=C(O)c1ccc(N=NN(O)c2ccccc2)cc1,pK1(-OH),10.97,25,"C=0.00004, I=0.1 (KCl), mixed constant",O5,Approximate,"P91, P89",,,"benzoic acid, 4-(3-hydroxy-3-phenyltriazen-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5839,,A -5840,S=C(Nc1ccccc1)c1ccccc1,pK1,10.6,not_stated,C=0.00001,O5,Uncertain,W4,,,"benzenecarbothioamide, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5840,,A -5841,Nc1ccc(NC(=O)c2ccccc2)cc1,pK1,4.55,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5841,,A -5843,CC1(Cc2ccccc2)C(=O)NC(=O)C1C#N,pK1,6.69,20,4% ethanol,E3bg,Uncertain,"F27, F29",,,"3-Pyrrolidinecarbonitrile, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5843,,A -5844,CCC1(c2ccccc2)C(=O)NC(=O)C1C#N,pK1,5.97,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarbonitrile, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5844,,A -5845,CSCCCO,pK1,7.66,not_stated,"C=0.00003, mixed constant",O5,Uncertain,W5,,,"O,O-Diphenyl, methanedisulIfonate-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Methionol,serjeant,serjeant5845,,A -5846,Cc1ccc(N(O)N=Nc2ccccc2)cc1,pK1,11.86,25,"C=0.00004, I=0.1 (Kcl), mixed constant",O5,Approximate,"P91, P89",,,"triazen-3-ol, 1-phenyl-3-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5846,,A -5847,Cc1ccccc1N=NN(O)c1ccccc1,pK1,11.55,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 3-phenyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5847,,A -5848,Cc1ccc(N=NN(O)c2ccccc2)cc1,pK1,11.78,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 3-phenyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5848,,A -5850,COc1ccc(N=NN(O)c2ccccc2)cc1,pK1,11.95,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(4-methoxyphenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5850,,A -5851,O=[As](O)(Cc1ccccc1)c1ccccc1,pK1,5.65,25,I=0.001,E3bg,Approximate,F30,,,Benzylphenylarsinic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5851,,A -5851,O=[As](O)(Cc1ccccc1)c1ccccc1,pK1,5.53,25 (assumed),I=0.1,E3bg,Approximate,F30,,,Benzylphenylarsinic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5851,,A -5851,O=[As](O)(Cc1ccccc1)c1ccccc1,pK1,5.64,25 (assumed),I=1.0,E3bg,Approximate,F30,,,Benzylphenylarsinic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5851,,A -5852,O=P(O)(O)C(c1ccccc1)c1ccccc1,pK1,2.19,not_stated,Probably mixed constants,E3(?),,M51,,,"benzylphosphonic acid, α-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5852,,A -5852,O=P(O)(O)C(c1ccccc1)c1ccccc1,pK2,7.09,not_stated,Probably mixed constants,E3(?),,M51,,,"benzylphosphonic acid, α-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5852,,A -5853,CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O,pK1(COOH),2.71,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5853,,A -5853,CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O,pK1(NH),9.34,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5853,,A -5854,CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O,pK1(COOH),2.90,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5854,,A -5854,CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O,pK1(NH),8.95,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5854,,A -5856,CC1(Cc2ccccc2)C(=O)NC(=O)C1C(N)=O,pK(NH),8.11,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5856,,A -5857,CCC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O,pK(NH),7.71,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5857,,A -5858,NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,pK1,4.15,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5858,,A -5858,NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,pK2,6.20,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5858,,A -5858,NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,pK3,10.6,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5858,,A -5859,CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O,pK1,1.46,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl",serjeant,serjeant5859,,A -5859,CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O,pK2,2.66,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl",serjeant,serjeant5859,,A -5859,CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O,pK3,11.07,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl",serjeant,serjeant5859,,A -5860,CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1,pK1,1.45,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,I13,,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5860,,A -5860,CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1,pK2,2.40,20 (assumed),"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5860,,A -5860,CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1,pK3,9.45,20 (assumed),"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5860,,A -5861,CCC(CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,pK1,3.7,20,,E3bg,Approximate,F28,,,"butanoic acid, 2-ethyl-4-methoxy-2-(4-nitrobenzyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5861,,A -5862,COC(=O)CC(C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,pK1,4.4,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-methyl-2-(4-nitrobenzyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5862,,A -5863,COC(=O)C(C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,pK1,4.45,20,,E3bg,Approximate,F28,,,"butanoic acid, 3-methoxycarbonyl- 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5863,,A -5864,CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1,pK1,4.29,20,,E3bg,Approximate,F28,,,"pentanoic acid, 3-methoxycarbonyl-3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5864,,A -5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,pK1,3.95,,I=0.3,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5866,,A -5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,pK1,3.98,,I=0.05,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5866,,A -5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,pK2,4.76,,I=0.05,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5866,,A -5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,pK2,4.73,,I=0.1,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5866,,A -5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,pK1,3.49,25,I=0.3,O5,Approximate,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,serjeant5868,,A -5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,pK1,3.57,25 (assumed),I=0.03,O5,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,serjeant5868,,A -5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,pK1,3.57,25 (assumed),I=0.3,E3bg,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,serjeant5868,,A -5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,pK1,3.6,25 (assumed),I=0.03,E3bg,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,serjeant5868,,A -5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,pK1,3.24,25,I=0.3,O5,Approximate,W23,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,α-N-benzoyl-L-arginine,serjeant,serjeant5869,,A -5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,pK1,3.38,40,I=0.3(KCl),E3bg,Approximate,S84,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,α-N-benzoyl-L-arginine,serjeant,serjeant5869,,A -5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,pK1,3.4,25,I=0.3(KCl),O5,Uncertain,S54,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,α-N-benzoyl-L-arginine,serjeant,serjeant5869,,A -5871,C=C(C)CC1(CC(C)CC)C(=O)NC(=O)NC1=O,pK1,7.98,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylallyl)-5-(2-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5871,,A -5872,CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O,pK2,6.95,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"benzoic acid, 2,6-bis(dimethylaminomethyl)-3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5872,,A -5874,CN(C)Cc1cc(C(C)(C)C)ccc1O,pK1,8.59,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 4-tert-butyl-2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5874,,A -5875,Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,pK1,6.45,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5875,,A -5876,COc1cc(CN(C)C)c(O)c(CN(C)C)c1,pK1,6.33,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5876,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.3,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.7,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.52,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.70,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.2,20,I=1.0((Me)4NCl),E3bh,Uncertain,A55,Values in other inert salt solutions are also given,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.6,20,I=1.0((Me)4NCl),E3bh,Uncertain,A55,Values in other inert salt solutions are also given,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.42,20 (assumed),concentration constants,E3bh,Approximate,A55,Values in other inert salt solutions are also given,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.49,20 (assumed),concentration constants,E3bh,Approximate,A55,Values in other inert salt solutions are also given,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.3,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.70,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.50,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5877,O=C(O)CN(CCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.58,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"3,9-Diazaundecanedioic acid, 3,9-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4.0,Pentamethylenedinitrilotetraacetic acid,serjeant,serjeant5877,,A -5878,CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK1,2.8,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5878,,A -5878,CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK2,3.65,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5878,,A -5878,CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,7.39,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5878,,A -5878,CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,10.89,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5878,,A -5879,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C(Cl)C1=O,pK1,5.5,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2-chloro-4-(3,5-dichloro-4-hydroxyphenyl)imino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5879,,A -5880,O=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1,pK(-NH),13.42,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(4-chloroanilino)-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5880,,A -5881,Oc1c(N=Nc2nccs2)ccc2ccccc12,pK1,0.88,20,I=0.05(NaClO4),O5,Approximate,N16,,,"1-Naphthol, 2-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5881,,A -5881,Oc1c(N=Nc2nccs2)ccc2ccccc12,pK2,9.10,20,I=0.05(NaClO4),O5,Approximate,N16,,,"1-Naphthol, 2-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5881,,A -5882,Oc1ccc2ccccc2c1N=Nc1nccs1,pK1,8.94,,C=0.001,O,Uncertain,B183,,,"2-Naphthol, 1-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5882,,A -5883,Cc1cc(O)ccc1N=C1C=C(Cl)C(=O)C(Cl)=C1,pK1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxy-2-methylphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5883,,A -5884,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=CC1=O,pK1,5.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5884,,A -5885,CC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O,pK1,5.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5885,,A -5886,CC1=CC(=O)C=CC1=Nc1cc(Br)c(O)c(Br)c1,pK1,5.6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5886,,A -5887,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,pK1(NH+),3.4,,,O,,B186,,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5887,,A -5887,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,pK2,5.79,,,O,,B186,,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5887,,A -5887,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,pK3,10.27,,,O,,B186,,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5887,,A -5888,COc1cc(O)ccc1N=C1C=C(Cl)C(=O)C(Cl)=C1,pK1,6.2,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxy-2-methoxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5888,,A -5889,COC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=CC1=O,pK1,5.6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5889,,A -5890,COC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O,pK1,6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5890,,A -5891,O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O,pK1,2.50,,,O5,,M108,,,"benzoic acid, 5-(4-chlorophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5891,,A -5891,O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O,pK2,11.56,,,O5,,M108,,,"benzoic acid, 5-(4-chlorophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5891,,A -5892,O=C(O)c1cc(N=Nc2ccc(Br)cc2)ccc1O,pK2,11.45,,,O5,,M108,,,"benzoic acid, 5-(4-bromophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5892,,A -5893,O=C(O)c1cc(N=Nc2ccc(I)cc2)ccc1O,pK2,11.36,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-iodophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5893,,A -5896,O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c(O)ccc2c1,pK1,8.38,25+0.5,Mixed constant,E3bg,Uncertain,N30,,,"2-Naphthalenesulphonic acid, 6-hydroxy-5-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5896,,A -5897,O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c(O)c(S(=O)(=O)O)cc2c1,pK3,7.65,,Conditions not stated,O5,Uncertain,B184,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5897,,A -5898,O=C(Nc1ccc(O)cc1)c1ccc(Cl)cc1,pK1,9.5,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, 4-chloro-N-(4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5898,,A -5899,O=C(c1ccccc1Cl)N(O)c1ccccc1,pK1,7.6,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 2-chloro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5899,,A -5900,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O,pK1,2.38,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,N119,,,"benzoic acid, 2-hydroxy-5-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5900,,A -5900,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O,pK2,11.04,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,N119,,,"benzoic acid, 2-hydroxy-5-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5900,,A -5901,Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1,pK1,4.54,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5901,,A -5902,O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,pK(-SO2NH-),7.75,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzoic acid, 4-phenylsulfonylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5902,,A -5903,O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1O,pK(-SO2NH-),7.61,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzoic acid, 2-hydroxy-4-phenylsulfonylamino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5903,,A -5905,O=C(NP(=O)(O)Oc1ccccc1)c1ccccc1,pK1,1.9,30,"I=0.1 (KCl), 10% acetone, mixed constants",E3bg,Uncertain,Z9,,- Solutions of monocyclohexyl ammonium salt used,Phenyl hydrogen N-benzoylphosphoramidate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5905,,A -5905,O=C(NP(=O)(O)Oc1ccccc1)c1ccccc1,pK2,13.4,30 (assumed),"I=0.1 (KCl), 10% acetone, mixed constants",O5,Uncertain,Z9,,- Solutions of monocyclohexyl ammonium salt used,Phenyl hydrogen N-benzoylphosphoramidate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5905,,A -5906,Cc1ccc(N=Nc2cc(S(=O)(=O)O)ccc2O)cc1,pK1,7.72,not_stated,"C=0.00005, mixed constant",O5,Uncertain,M20,,,"benzenesulfonic acid, 4-hydroxy-3-(p-tolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5906,,A -5907,Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)O)cc2)c1,pK1,8.75,not_stated,"C=0.00005, mixed constant",O5,Uncertain,M20,,,"benzenesulfonic acid, 4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5907,,A -5908,C[n+]1ccccc1C(=NO)c1ccccc1.[I-],pK1,8.7,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-(α-hydroxyiminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5908,,A -5909,Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1,pK1,8.46,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-methyl-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5909,,A -5910,Cc1ccc(NS(=O)(=O)c2ccccc2)cc1,pK1,8.64,20,"C=0.0001, I=0.1 (KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5910,,A -5911,Oc1ccc(N=Nc2nc3c(s2)CCCC3)cc1O,pK1,0.97,,,,,K10,,,"benzothiazole, 2-(3,4-dihydroxyphenylazo)-4,5,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5911,,A -5911,Oc1ccc(N=Nc2nc3c(s2)CCCC3)cc1O,pK2,7.8,,,,,K10,,,"benzothiazole, 2-(3,4-dihydroxyphenylazo)-4,5,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5911,,A -5911,Oc1ccc(N=Nc2nc3c(s2)CCCC3)cc1O,pK3,11.99,,,,,K10,,,"benzothiazole, 2-(3,4-dihydroxyphenylazo)-4,5,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5911,,A -5912,COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,pK1,8.66,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-methoxy-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant5912,,A -5913,COc1ccc(NS(=O)(=O)c2ccccc2)cc1,pK1,8.7,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,V33,,,"benzenesulfonamide, N-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5913,,A -5919,O=C(NCC(=O)N1CSCC1C(=O)O)c1ccccc1,pK(-COOH),3.9,not_stated,I=0.1(KCl),E3bg,Uncertain,W13,,,"thiazolidine-4-carboxylic acid, 3-benzoylaminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5919,,A -5920,C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,pK1,7.09,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-1-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5920,,A -5920,C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,pK2,11.71,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-1-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5920,,A -5921,C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,pK1,7.25,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-2-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5921,,A -5921,C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,pK2,12.16,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-2-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5921,,A -5922,Oc1ccc(N=Nc2nc3ccc(Br)cc3s2)c(O)c1,pK1(NH+),3.42,,,O,,B189,,,"1,3-Benzenediol, 4-(6-bromobenzothiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5922,,A -5922,Oc1ccc(N=Nc2nc3ccc(Br)cc3s2)c(O)c1,pK2,5.85,,,O,,B189,,,"1,3-Benzenediol, 4-(6-bromobenzothiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5922,,A -5922,Oc1ccc(N=Nc2nc3ccc(Br)cc3s2)c(O)c1,pK3,10.01,,,O,,B189,,,"1,3-Benzenediol, 4-(6-bromobenzothiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5922,,A -5923,O=S(=O)(O)c1ccc2c(N=Nc3ncc(Br)s3)c(O)c(S(=O)(=O)O)cc2c1,pK3,7.23,,Conditions not stated,O5,Uncertain,B184,,,"2,7-Naphthalenedisulfonic acid, 4-(5-bromo-1,3-thiazol-2-ylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5923,,A -5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,pK1,0.71,1,,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Williams Blue,serjeant,serjeant5924,,A -5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,pK1,0.75,10,,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Williams Blue,serjeant,serjeant5924,,A -5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,pK1,0.75,25,Thermodynamic quantities are derived from these results,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Williams Blue,serjeant,serjeant5924,,A -5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,pK1,0.77,40,Thermodynamic quantities are derived from these results,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Williams Blue,serjeant,serjeant5924,,A -5925,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,pK1,7.45,25+1,"C=0.00001, I=0.15",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,2-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5925,,A -5925,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,pK2,11.8,25+1,"C=0.00001, I=0.15",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,2-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5925,,A -5926,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,pK1,9.90,25+1,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5926,,A -5926,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,pK2,11.18,25+1,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5926,,A -5929,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,pK1,6.22,25+1,"C=0.00001, I=0.2",O5,Uncertain,G18,,,"9,10-Anthraquinone, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5929,,A -5929,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,pK2,8.28,25+1,"C=0.00001, I=0.2",O5,Uncertain,G18,,,"9,10-Anthraquinone, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5929,,A -5930,O=C(O)c1ccccc1C(=O)c1ccccc1,pK1,3.536,25,,"C2, R1c",Reliable,B122,,,"benzoic acid, 2-benzoyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5930,,A -5931,O=C1c2ccccc2C(=O)C1Cc1ccco1,pK1,5.71,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-furfuryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5931,,A -5934,CC(=O)c1cccc(-c2ccccc2O)c1,pK1,10.91,,,E,,D49,,,"biphenyl-2-ol, 3'-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5934,,A -5935,CC(=O)c1ccc(-c2ccccc2O)cc1,pK1,10.78,,,E,,D49,,,"biphenyl-2-ol, 4'-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5935,,A -5936,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O,pK1,4.37,20,"C=0.0001, mixed constants",O5,Approximate,N128,,,"2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-(2,4-dihydroxy-6-methylphenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5936,,A -5936,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O,pK2,9.49,20,"C=0.0001, mixed constants",O5,Approximate,N128,,,"2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-(2,4-dihydroxy-6-methylphenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5936,,A -5937,CCOc1ccc(-c2ccccc2O)cc1,pK1,11.39,,,E,,D49,,,"biphenyl-2-ol, 4'-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5937,,A -5938,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,pK1,3.3,18+2,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-isovaleryl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5938,,A -5939,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,pK1,4.19,,,O,,T68,,,"1,3-Indandione, 2-pivaloyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5939,,A -5940,CCc1cc2c(C)cc(=O)oc2c(C(C)=O)c1O,pK1,7.65,25,C=0.0001,O5,Approximate,M63,,,"2H-Benzopyran-2-one, 8-acetyl-6-ethyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5940,,A -5943,O=C(O)c1ccc(C23CCCCC2C3)cc1,pK1,4.16,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-(bicyclo[4.1.0]hept-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5943,,A -5944,CCCC(CC(=O)O)(CC(=O)O)c1ccccc1,pK1,3.88,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5944,,A -5944,CCCC(CC(=O)O)(CC(=O)O)c1ccccc1,pK2,6.94,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5944,,A -5945,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,pK1,11.72,20,I=0.05,O5,Approximate,D30,,,"phenol, 2,4-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5945,,A -5945,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,pK1,11.56,25,I=0.05,O5,Approximate,R39,,,"phenol, 2,4-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5945,,A -5946,CC(C)(C)c1cccc(C(C)(C)C)c1O,pK1,11.7,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,6-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5946,,A -5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,pK1,10.293,25,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5947,,A -5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,pK1,10.513,10,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5947,,A -5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,pK1,10.431,15,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5947,,A -5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,pK1,10.359,20,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5947,,A -5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,pK1,10.233,30,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5947,,A -5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,pK1,10.176,35,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5947,,A -5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,pK1,10.122,40,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5947,,A -5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,pK1,10.073,45,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5947,,A -5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,pK1,10.023,50,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5947,,A -5948,CC1N=C(C=C2CC(C)(C)CN2)CC1(C)C,pK1,12.1,,Conditions not stated,,Uncertain,B145,,,"pyrrolidine, 4,4-dimethyl-2-(4,4,5-trimethyl-1-pyrrolin-2-yl)methylene-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5948,,A -5949,CCCCCCCCCCCCCC(=O)O,pK1,6.3,20,Titration of Na-salt below c.m.c,E3bg,Uncertain,N42,,,Tetradecanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8.0,Myristic acid,serjeant,serjeant5949,,A -5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,pK1,7.73,25,C=0.0001,O5,Uncertain,I23,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5950,,A -5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,pK2,9.68,25,C=0.0001,O5,Uncertain,I23,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5950,,A -5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,pK2,8.7,23,"I=0.1(KNO3), mixed constant",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5950,,A -5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,pK3,~12,23,"I=0.1(KNO3), mixed constant",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5950,,A -5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,pK2,6.07,20,"(Na-salt=Alizarin S) I=0.1(KNO3), mixed constants",E3bg,Approximate,"B31, B27",,- Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5951,,A -5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,pK3,11.1,20 (assumed),"(Na-salt=Alizarin S) I=0.1(KNO3), mixed constants",E3bg,Uncertain,"B31, B27",,- Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5951,,A -5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,pK2,5.60,25,(Na-salt=Alizarin S) I=0.1-1.00,"O,R4",,B80,,- Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5951,,A -5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,pK3,11.03,25,(Na-salt=Alizarin S) I=0.1-1.00,"O,R4",,B80,,- Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5951,,A -5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,pK2,5.49,25,"(Na-salt=Alizarin S) C=0.00002, I=0.5, mixed constants",O5,Approximate,Z10,,- Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5951,,A -5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,pK3,10.85,25,"(Na-salt=Alizarin S) C=0.00002, I=0.5, mixed constants",O5,Approximate,Z10,,- Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5951,,A -5952,Oc1c(N=Nc2ccccn2)ccc2cccnc12,pK1,7.9,not_stated,Mixed constant,O5,Uncertain,B182,,,"8-Quinolinol, 7-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5952,,A -5953,O=C1c2ccccc2C(=O)C1Cc1cccs1,pK1,5.73,,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(2-thenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5953,,A -5954,O=C(O)c1ccccc1NC(=O)c1c(O)cccc1O,pK2,7.8,not_stated,"1% ethanol, mixed constant",O5 or E3d,Uncertain,L9,,,"benzoic acid, 2-(2,6-dihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5954,,A -5955,O=C(O)c1ccc(NC(=O)c2c(O)cccc2O)cc1,pK2,6.6,,"1% ethanol, mixed constant",O5 or E3d,Uncertain,L9,,,"benzoic acid, 4-(2,6-dihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5955,,A -5956,O=C(O)c1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1,pK1,4.30,,,E,,S85,,,"benzoic acid, 4-(3,4,5-trihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5956,,A -5956,O=C(O)c1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1,pK2,8.68,,,E,,S85,,,"benzoic acid, 4-(3,4,5-trihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5956,,A -5958,N#CC1C(=O)NC(=O)C12CCCc1ccccc12,pK1,6.3,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"spiro[naphthalene-1(2H),3'-pyrrolidine]-4'-carbonitrile, 3,4-dihydro-2',5'-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5958,,A -5959,Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1,pK1,2.12,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5959,,A -5959,Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1,pK2,11.61,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5959,,A -5960,Cc1cccc(N=Nc2ccc(O)c(C(=O)O)c2)c1,pK2,11.61,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(3-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5960,,A -5961,Cc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,pK2,11.63,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5961,,A -5962,Cc1ccc(O)c(N=Nc2ccccc2C(=O)O)c1,pK2,11.4,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"benzoic acid, 2-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5962,,A -5963,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O,pK1,3.67,20,,E3bg,Approximate,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-benzyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5963,,A -5963,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O,pK1,13.1,20 (assumed),,O6,Uncertain,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-benzyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5963,,A -5964,COc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,pK2,11.62,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5964,,A -5965,O=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-],pK1,4.97,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5965,,A -5966,O=C(Cc1ccccc1)N(O)c1ccccc1,pK1,8.43,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"acetohydroxamic acid, 2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5966,,A -5966,O=C(Cc1ccccc1)N(O)c1ccccc1,pK1,7.87,,Solubility and partition measurements,,,Z6,,,"acetohydroxamic acid, 2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5966,,A -5967,Cc1ccc(C(=O)Nc2ccc(O)cc2)cc1,pK1,9.54,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyphenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5967,,A -5968,Cc1ccccc1C(=O)N(O)c1ccccc1,pK1,8.08,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 2-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5968,,A -5968,Cc1ccccc1C(=O)N(O)c1ccccc1,pK1,8.41,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, 2-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5968,,A -5969,Cc1cccc(C(=O)N(O)c2ccccc2)c1,pK1,8.53,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, 3-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5969,,A -5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,pK1,2.26,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5970,,A -5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,pK2,8.31,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5970,,A -5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,pK2,8.31,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5970,,A -5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,pK2,8.64,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5970,,A -5971,Cc1ccccc1N(O)C(=O)c1ccccc1,pK1,2.20,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5971,,A -5971,Cc1ccccc1N(O)C(=O)c1ccccc1,pK2,8.18,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5971,,A -5971,Cc1ccccc1N(O)C(=O)c1ccccc1,pK2,8.18,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5971,,A -5971,Cc1ccccc1N(O)C(=O)c1ccccc1,pK2,8.58,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5971,,A -5972,Cc1cccc(N(O)C(=O)c2ccccc2)c1,pK1,8.67,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, N-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5972,,A -5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,pK1,2.50,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5973,,A -5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,pK2,8.27,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5973,,A -5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,pK2,8.27,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5973,,A -5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,pK2,8.72,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5973,,A -5974,Cc1cc(N=C2C=CC(=O)C=C2)cc(C)c1O,pK1,8.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxy-3,5-dimethylphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5974,,A -5976,COc1ccc(C(=O)Nc2ccc(O)cc2)cc1,pK1,9.55,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyphenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5976,,A -5977,COc1ccc(C(=O)N(O)c2ccccc2)cc1,pK1,2.05,30,I=0.1 (11aClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5977,,A -5977,COc1ccc(C(=O)N(O)c2ccccc2)cc1,pK2,8.15,30,I=0.1 (11aClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5977,,A -5977,COc1ccc(C(=O)N(O)c2ccccc2)cc1,pK2,8.15,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5977,,A -5978,O=C(O)CP(=O)(c1ccccc1)c1ccccc1,pK1,3.62,25,"C=0.01, mixed constant",E3bg,Approximate,M52,Value in mixed solvent is also given,,"acetic acid, 2-diphenylphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5978,,A -5979,COc1cc(N=C2C=CC(=O)C=C2)cc(OC)c1O,pK1,9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxy-3,5-dimethoxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5979,,A -5982,NNC(=O)C(c1ccccc1)c1ccccc1,pK1,2.98,25,Mixed constant(?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5982,,A -5982,NNC(=O)C(c1ccccc1)c1ccccc1,pK2(NH),13,25,Mixed constant(?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5982,,A -5983,Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1,pK1,4.52,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5983,,A -5984,COc1ccc(C(=O)Nc2ccc(N)cc2)cc1,pK1,4.62,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5984,,A -5986,C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.21,25,"C=0.005, mixed constant",E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5986,,A -5988,Cc1ccc(N=NN(O)c2ccc(C)cc2)cc1,pK1,12.18,25,"C=0.00004, I=0.1 (KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1,3-bis(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5988,,A -5989,Cc1ccc(P(=O)(O)c2ccc(C)cc2)cc1,pK1,2.47,not_stated,"C=0.005, I<= 0.025, mixed constant -7% ethanol",E3bg,Uncertain,M57,,,Bis(p-tolyl)phosphinic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5989,,A -5990,Cc1ccc(OP(=O)(O)c2ccc(C)cc2)cc1,pK1,0.92,20+2,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4)",DIS,Uncertain,K55,,,p-Tolyl hydrogen p-tolylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5990,,A -5991,O=P(O)(OCc1ccccc1)OCc1ccccc1,pK1,1,75.6,C=0.006-0.014,O1,Uncertain,K66,,,Dibenzyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5991,,A -5991,O=P(O)(OCc1ccccc1)OCc1ccccc1,pK1,0.7,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Dibenzyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant5991,,A -5992,Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1,pK1,0.4,20+2,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Bis(p-tolyl) hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5992,,A -5992,Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1,pK1,1.36,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Bis(p-tolyl) hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5992,,A -5993,Cc1ccc(P(=S)(S)c2ccc(C)cc2)cc1,pK1,1.81,20,"C=0.005, 7% ethanol",E3bg,Very uncertain,"K6, K5",,,Bis(p-tolyl)phosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5993,,A -5994,CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1,pK1,3.55,20,C=0.00006-0.0007,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydropteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5994,,A -5994,CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1,pK2,7.69,20,C=0.00006-0.0007,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydropteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5994,,A -5995,CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.99,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-benzyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5995,,A -5996,CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.9,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(2-phenylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant5996,,A -5997,O=C(O)CN(CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O,pK1,2.94,30,"I=0.1 (KCl), concentration constants","E3bg, R3h",Approximate,G48,,,"1,2-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant5997,,A -5997,O=C(O)CN(CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O,pK2,3.83,30,"I=0.1 (KCl), concentration constants","E3bg, R3h",Approximate,G48,,,"1,2-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant5997,,A -5997,O=C(O)CN(CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O,pK3,5.01,30,"I=0.1 (KCl), concentration constants","E3bg, R3h",Approximate,G48,,,"1,2-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant5997,,A -5997,O=C(O)CN(CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O,pK4,6.82,30,"I=0.1 (KCl), concentration constants","E3bg, R3h",Approximate,G48,,,"1,2-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant5997,,A -5998,O=C(O)CN(CC(=O)O)c1cccc(N(CC(=O)O)CC(=O)O)c1,pK2,2.92,25,"I=0.1(KCl), concentration constant","E3bg, R3g",Approximate,U7,,,"1,3-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant5998,,A -5998,O=C(O)CN(CC(=O)O)c1cccc(N(CC(=O)O)CC(=O)O)c1,pK3,5.07,25,"I=0.1(KCl), concentration constant","E3bg, R3g",Approximate,U7,,,"1,3-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant5998,,A -5998,O=C(O)CN(CC(=O)O)c1cccc(N(CC(=O)O)CC(=O)O)c1,pK4,5.82,25,"I=0.1(KCl), concentration constant","E3bg, R3g",Approximate,U7,,,"1,3-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'pubchem_name1']",2.0,,serjeant,serjeant5998,,A -6001,CCCCC(C(C)=O)C(=O)Nc1ccccc1,pK1,12.93,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"hexanamide, 2-acetyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6001,,A -6003,CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,pK1,3.16,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9,12-Tetraazatetradecanoic acid, 2-(imidazol-4-yl)methyl-4,7,10,13-tetraoxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,N-Acetylglycylglycylglycly-L-histidine,serjeant,serjeant6003,,A -6003,CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,pK2,7.21,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9,12-Tetraazatetradecanoic acid, 2-(imidazol-4-yl)methyl-4,7,10,13-tetraoxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,N-Acetylglycylglycylglycly-L-histidine,serjeant,serjeant6003,,A -6004,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO,pK1,3.65,22,I=0.1 (KCl),E3bg,Uncertain,U5,,,"1,4-Benzenedicarboxylic acid, 2-(bis(2-hydroxyethyl))amino-5-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6004,,A -6004,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO,pK2,8.29,22,I=0.1 (KCl),E3bg,Uncertain,U5,,,"1,4-Benzenedicarboxylic acid, 2-(bis(2-hydroxyethyl))amino-5-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6004,,A -6005,CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O,pK1,10.83,25,Extrapolated value,,Uncertain,C70,,,"phenol, 4-bromo-2,6-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6005,,A -6006,CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O,pK1,8.18,25,,O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6006,,A -6007,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,pK1,6.65,25,,O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6007,,A -6008,CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)c1O,pK2,10.4,25,,O5,Approximate,C70,,,"3,5-di-tert-butyl-4-hydroxy- Benzenesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6008,,A -6012,CCCSC(SCCC(=O)O)C(SCCC(=O)O)SCCC(=O)O,pK1,3.78,,I=1.10,,,C11,,,"4,7-Dithiadecanoic acid, 5,6-bis(2-carboxyethylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethanediylidenetetrakis(3-thiopropanoic acid),serjeant,serjeant6012,,A -6012,CCCSC(SCCC(=O)O)C(SCCC(=O)O)SCCC(=O)O,pK2,3.87,,I=1.10,,,C11,,,"4,7-Dithiadecanoic acid, 5,6-bis(2-carboxyethylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethanediylidenetetrakis(3-thiopropanoic acid),serjeant,serjeant6012,,A -6012,CCCSC(SCCC(=O)O)C(SCCC(=O)O)SCCC(=O)O,pK3,4.76,,I=1.10,,,C11,,,"4,7-Dithiadecanoic acid, 5,6-bis(2-carboxyethylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethanediylidenetetrakis(3-thiopropanoic acid),serjeant,serjeant6012,,A -6012,CCCSC(SCCC(=O)O)C(SCCC(=O)O)SCCC(=O)O,pK4,5.36,,I=1.10,,,C11,,,"4,7-Dithiadecanoic acid, 5,6-bis(2-carboxyethylthio)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Ethanediylidenetetrakis(3-thiopropanoic acid),serjeant,serjeant6012,,A -6013,O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O,pK1,~1.2,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Very uncertain,M104,,,"3,6,9,12-Tetraazatetradecanedioic acid, 3,12-bis(carboxymethyl)-5,10-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6013,,A -6013,O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O,pK2,1.93,25 (assumed),"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M104,,,"3,6,9,12-Tetraazatetradecanedioic acid, 3,12-bis(carboxymethyl)-5,10-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6013,,A -6013,O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O,pK3,2.66,25 (assumed),"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M104,,,"3,6,9,12-Tetraazatetradecanedioic acid, 3,12-bis(carboxymethyl)-5,10-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6013,,A -6013,O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O,pK4,6.18,25 (assumed),"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M104,,,"3,6,9,12-Tetraazatetradecanedioic acid, 3,12-bis(carboxymethyl)-5,10-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6013,,A -6013,O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)CN(CC(=O)O)CC(=O)O,pK5,7.30,25 (assumed),"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M104,,,"3,6,9,12-Tetraazatetradecanedioic acid, 3,12-bis(carboxymethyl)-5,10-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6013,,A -6014,O=C(O)CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCC(=O)O)CC(=O)O,pK1,2.87,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M104,,,"6,9-bis(carboxymethyl)-4,11-dioxo- 3,6,9,12-Tetraazatetradecanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6014,,A -6014,O=C(O)CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCC(=O)O)CC(=O)O,pK2,3.51,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M104,,,"6,9-bis(carboxymethyl)-4,11-dioxo- 3,6,9,12-Tetraazatetradecanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6014,,A -6014,O=C(O)CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCC(=O)O)CC(=O)O,pK3,4.38,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M104,,,"6,9-bis(carboxymethyl)-4,11-dioxo- 3,6,9,12-Tetraazatetradecanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6014,,A -6014,O=C(O)CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCC(=O)O)CC(=O)O,pK1,7.37,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M104,,,"6,9-bis(carboxymethyl)-4,11-dioxo- 3,6,9,12-Tetraazatetradecanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6014,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK1,1.8,20,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Uncertain,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK2,2.55,20 (assumed),"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.33,20 (assumed),"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,8.60,20 (assumed),"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,10.58,20 (assumed),"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK1,1.5,20,I=0.1(KNO3),E3bg,Uncertain,A55,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK2,2.6,20,I=0.1(KNO3),E3bg,Uncertain,A55,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.27,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A55,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,8.60,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A55,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,10.58,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A55,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.14,20 (assumed),Concentration constants,E3bh,Approximate,A55,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,3.41,20 (assumed),Concentration constants,E3bh,Approximate,A55,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,10.46,20 (assumed),Concentration constants,E3bh,Approximate,A55,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.26,20 (assumed),"C=0.0006, I=0.1(KCl), concentration constants",E3bg,Approximate,D58,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,8.60,20 (assumed),"C=0.0006, I=0.1(KCl), concentration constants",E3bg,Approximate,D58,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,10.55,20 (assumed),"C=0.0006, I=0.1(KCl), concentration constants",E3bg,Approximate,D58,,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.39,10,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.3,30,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.27,40,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,8.72,10,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,8.46,30,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,8.37,40,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,10.63,10,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,10.34,30,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6015,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,10.23,40,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,N97,Thermodynamic quantities are derived from the results,- Other values in N40 and W9,"3,6,9-Triazaundecanedioic acid, 3,6,9-tris(carboxymethyl)- ([(N-Carboxymethyl-2,2'-iminodiethylene)dinitrilo]tetraacetic acid)-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,DTPA,serjeant,serjeant6015,,A -6016,CCCCC(CC)CC1(CC)C(=O)NC(=O)NC1=O,pK1,7.89,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(2-ethylhexyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6016,,A -6017,O=C(O)CN(CCN(CC(=O)O)C1CCCCC1)CC(=O)O,pK1,1.6,24.2,,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-cyclohexyl-N,N,N'-triacetic acid",serjeant,serjeant6017,,A -6017,O=C(O)CN(CCN(CC(=O)O)C1CCCCC1)CC(=O)O,pK2,6.47,24.2 (assumed),,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-cyclohexyl-N,N,N'-triacetic acid",serjeant,serjeant6017,,A -6017,O=C(O)CN(CCN(CC(=O)O)C1CCCCC1)CC(=O)O,pK3,10.15,24.2 (assumed),,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-carboxymethyl-6-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-cyclohexyl-N,N,N'-triacetic acid",serjeant,serjeant6017,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.2,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.7,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.79,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.81,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.45,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.35,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.69,20 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.56,20 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.70,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.75,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.65,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.41,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Uncertain,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.91,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Uncertain,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.65,25 (assumed),"C=0.005, I=0.1(KNO3)","E3bg, R3g",Approximate,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.72,25 (assumed),"C=0.005, I=0.1(KNO3)","E3bg, R3g",Approximate,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4.0,Hexamethylenedinitrilotetraacetic acid,serjeant,serjeant6019,,A -6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.1,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,serjeant6020,,A -6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.7,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,serjeant6020,,A -6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.67,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,serjeant6020,,A -6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.17,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,serjeant6020,,A -6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,serjeant6020,,A -6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.74,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,serjeant6020,,A -6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.64,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,serjeant6020,,A -6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.14,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,serjeant6020,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.0,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.65,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,8.85,20 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are given,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,9.46,20 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are given,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.5,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,8.67,20 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,9.22,20 (assumed),"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,1.15,20,"I=0.5, mixed constants",O5,Uncertain,N40,,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.40,20,"I=0.5, mixed constants",O5,Uncertain,N40,,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,8.40,20,"I=0.5, mixed constants",O5,Uncertain,N40,,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,8.94,20,"I=0.5, mixed constants",O5,Uncertain,N40,,- Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7.0,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,serjeant6021,,A -6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.58,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,serjeant6022,,A -6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,3.54,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,serjeant6022,,A -6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,8.00,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,serjeant6022,,A -6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,9.3,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,serjeant6022,,A -6023,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,pK1,4.24,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"4,7-Diazadecane-2,9-diol, 4,7-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6023,,A -6023,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,pK2,8.75,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"4,7-Diazadecane-2,9-diol, 4,7-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6023,,A -6024,O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N(O)c1ccccc1,pK1,7.85,25,I=0.01; phosphate buffer/benzene,DIS,Uncertain,L20,,,"benzohydroxamic acid, 5-nitro-N-phenyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6024,,A -6026,O=C(c1ccccc1C(F)(F)F)N(O)c1ccccc1,pK1,7.88,25,I=0.01; phosphate buffer/benzene,DIS,Uncertain,L20,,,"benzohydroxamic acid, N-phenyl-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6026,,A -6027,O=C(c1cccc(C(F)(F)F)c1)N(O)c1ccccc1,pK1,8.15,25,I=0.01; phosphate buffer/benzene,DIS,Uncertain,L20,,,"benzohydroxamic acid, N-phenyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6027,,A -6028,O=C(c1ccc(C(F)(F)F)cc1)N(O)c1ccccc1,pK1,7.98,25,I=0.01; phosphate buffer/chloroform,DIS,Uncertain,L20,,,"benzohydroxamic acid, N-phenyl-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6028,,A -6029,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C(C)=CC1=O,pK1,6.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6029,,A -6030,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C(C)C1=O,pK1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6030,,A -6031,CCc1cc(O)ccc1N=C1C=C(Br)C(=O)C(Br)=C1,pK1,6.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(2-ethyl-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6031,,A -6032,CC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C(C)C1=O,pK1,5.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6032,,A -6033,CCC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O,pK1,5.2,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6033,,A -6035,COc1ccc(NC(=S)c2ccccc2)cc1,pK1,11,not_stated,C=0.00001,O5,Uncertain,W4,,,"benzenecarbothioamide, N-(4-methoxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6035,,A -6036,CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,pK1,6.94,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(p-acetylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6036,,A -6037,O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12,pK2,2.76,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6037,,A -6037,O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12,pK3,3.92,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6037,,A -6038,O=C(O)CN(CC(=O)O)c1c(O)cc(S(=O)(=O)O)c2ccccc12,pK2,2.16,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(2-hydroxy-4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6038,,A -6038,O=C(O)CN(CC(=O)O)c1c(O)cc(S(=O)(=O)O)c2ccccc12,pK3,3.38,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(2-hydroxy-4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6038,,A -6038,O=C(O)CN(CC(=O)O)c1c(O)cc(S(=O)(=O)O)c2ccccc12,pK4,8.85,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(2-hydroxy-4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6038,,A -6039,O=C(O)CN(CC(=O)O)c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,pK3,2.58,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(8-hydroxy-3,6-disulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6039,,A -6039,O=C(O)CN(CC(=O)O)c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,pK4,3.87,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(8-hydroxy-3,6-disulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6039,,A -6039,O=C(O)CN(CC(=O)O)c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,pK5,9.48,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(8-hydroxy-3,6-disulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6039,,A -6046,CC(=O)N(c1cc(C)ccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],pK1,3.8,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,5-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6046,,A -6046,CC(=O)N(c1cc(C)ccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],pK2,9.3,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,5-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6046,,A -6047,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],pK1,4.2,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6047,,A -6047,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],pK2,9.4,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6047,,A -6049,O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,1.9,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"6,9-Dithia-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Ethylenedithio-bis(ethylenenitrilo)tetraacetic acid,serjeant,serjeant6049,,A -6049,O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.56,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6,9-Dithia-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Ethylenedithio-bis(ethylenenitrilo)tetraacetic acid,serjeant,serjeant6049,,A -6049,O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,8.52,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6,9-Dithia-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Ethylenedithio-bis(ethylenenitrilo)tetraacetic acid,serjeant,serjeant6049,,A -6049,O=C(O)CN(CCSCCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,9.22,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6,9-Dithia-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Ethylenedithio-bis(ethylenenitrilo)tetraacetic acid,serjeant,serjeant6049,,A -6054,O=C1c2ccccc2C(=O)C1c1ccccc1,pK1,4.13,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6054,,A -6054,O=C1c2ccccc2C(=O)C1c1ccccc1,pK1,4.18,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6054,,A -6054,O=C1c2ccccc2C(=O)C1c1ccccc1,pK1,4.4,18+2,"1% ethanol, mixed constant","O5, E3d",Uncertain,W25,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6054,,A -6054,O=C1c2ccccc2C(=O)C1c1ccccc1,pK1,4.18,,1% methanol,O5,,L46,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6054,,A -6054,O=C1c2ccccc2C(=O)C1c1ccccc1,pK1,4.1,20,1% methanol,O5,,S142,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6054,,A -6055,O=C(CC(=O)c1ccccc1)c1ccccc1,pK1,8.95,25,By extrapolation from values in dioxane/water and methanol/water,O5,Uncertain,L3,,,"1,3-Propanedione, 1,3-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6055,,A -6056,Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1,pK1,3.644,25,,"C2, R1c",Approximate,B122,,,"benzoic acid, 2-(p-toluoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6056,,A -6059,O=C1C2=C(CCCC2)C(=O)C1c1ccccc1,pK1,10.71,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6059,,A -6059,O=C1C2=C(CCCC2)C(=O)C1c1ccccc1,pK1,10.2,,1% ethanol,O,,L45,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6059,,A -6060,O=C1C2=CCCCC2C(=O)C1c1ccccc1,pK1,3.73,,1% methanol,O,,L45,,,"1,3-Indandione, 5,6,7,7a-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6060,,A -6061,O=C1C(c2ccccc2)C(=O)C2CCCCC12,pK1,4.02,,1% methanol,O,,L45,,,"1,3-Indandione, hexahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6061,,A -6062,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,pK1,8.05,25,,O5,Approximate,C70,,,"benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6062,,A -6063,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O,pK1,10.8,25,,O5,Approximate,C70,,,"benzoic acid, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6063,,A -6064,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,pK1,12.23,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,6-di-tert-butyl-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6064,,A -6065,CCCc1cc(CCC)c(O)c(CCC)c1,pK1,11.59,20,,O5,Approximate,D30,,,"phenol, 2,4,6-tripropyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6065,,A -6066,COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,pK1,12.15,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,6-di-tert-butyl-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6066,,A -6067,O=C1c2ccccc2C(=O)C1c1ccccc1Cl,pK1,4.11,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(2-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6067,,A -6068,O=C1c2ccccc2C(=O)C1c1cccc(Cl)c1,pK1,3.51,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6068,,A -6069,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,pK1,3.72,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6069,,A -6069,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,pK1,4,18+2,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6069,,A -6069,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,pK1,3.54,20,"1% ethanol, mixed constant",O5,,S142,,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6069,,A -6070,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,pK1,3.54,20,,O5,,S142,,,"1,3-Indandione, 2-(4-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6070,,A -6071,O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])cc1,pK1,2.39,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6071,,A -6071,O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])cc1,pK1,2.39,,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6071,,A -6073,O=C1c2ccccc2C(=O)C1c1ccc(S(=O)(=O)O)cc1,pK2,3.7,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"benzenesulfonic acid, 4-(1,3-dioxo-2-indanyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6073,,A -6074,O=C1c2cccc(S(=O)(=O)O)c2C(=O)C1c1ccccc1,pK2,3.49,,1% methanol,O5,,L46,,,"4-Indansulfonic acid, 1,3-dioxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6074,,A -6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,pK1,3.0,30-36,I=0.1(NaClO4),O5,Uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,p-PAN,serjeant,serjeant6075,,A -6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,pK2,9.1,30-36,I=0.1(NaClO4),O5,Uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,p-PAN,serjeant,serjeant6075,,A -6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,pK1,3.1,30-36 (assumed),I=0.1(NaClO4),DIS,Very uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,p-PAN,serjeant,serjeant6075,,A -6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,pK2,9.5,30-36 (assumed),I=0.1(NaClO4),DIS,Very uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,p-PAN,serjeant,serjeant6075,,A -6077,O=c1[nH]c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1,pK1,6.51,,Conditions not stated,,Uncertain,A73,,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6077,,A -6078,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,pK1,8.31,not_stated,"C=0.0001, 1% ethanol",O5,Uncertain,A8,,,"imidazolidine-2,4-dione, 5,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6078,,A -6083,O=C(CC(=O)c1ccccc1)Nc1ccccc1,pK(keto),9.41,not_stated,Mixed constants,O5,Uncertain,B82,,,"propanamide, 3-oxo-3,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6083,,A -6083,O=C(CC(=O)c1ccccc1)Nc1ccccc1,pK(enol),7.22,not_stated,Mixed constants,O5,Uncertain,B82,,,"propanamide, 3-oxo-3,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6083,,A -6085,CC1(c2ccc3ccccc3c2)CC(=O)NC1=O,pK1,8.73,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"2,5-Pyrrolidinedione, 3-methyl-3-(2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6085,,A -6086,O=C1C2=C(CCCC2)C(=O)C1c1ccc([N+](=O)[O-])cc1,pK1,7.9,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6086,,A -6086,O=C1C2=C(CCCC2)C(=O)C1c1ccc([N+](=O)[O-])cc1,pK1,7.9,,1% methanol,O,,L45,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6086,,A -6087,Cc1ccccc1N(O)C(=O)Cc1ccccc1,pK1,8.46,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"acetohydroxamic acid, 2-phenyl-N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6087,,A -6088,COc1ccc(C(=O)N(O)c2ccccc2C)cc1,pK1,8.44,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 4-methoxy-N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6088,,A -6090,CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,pK1,4.35,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-acetylamino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6090,,A -6090,CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,pK2,8.90,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-acetylamino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6090,,A -6091,CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1,pK1,3.59,20,C=0.000054,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-2-methylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6091,,A -6091,CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1,pK2,8.51,20,C=0.000054,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-2-methylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6091,,A -6092,CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O,pK1,7.91,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-benzyl-5-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6092,,A -6094,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,pK1,1.9,24.2,C=0.002,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid",serjeant,serjeant6094,,A -6094,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,pK2,5.10,24.2 (assumed),C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid",serjeant,serjeant6094,,A -6094,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,pK3,9.84,24.2 (assumed),C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid",serjeant,serjeant6094,,A -6095,CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O,pK1,8.7,25,,O5,Approximate,C70,,,"benzenecarbonitrile, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6095,,A -6096,CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,pK1,3.76,22,,E3bg,Approximate,M53,,,"adenosine, N(6)-(3-methyl-2-butenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6096,,A -6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,pK1,2.20,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6097,,A -6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,pK2,3.72,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6097,,A -6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,pK3,4.93,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6097,,A -6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,pK4,9.82,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6097,,A -6098,CC(C)(C)c1cc(C(N)=O)cc(C(C)(C)C)c1O,pK1,9.53,25,,O5,Approximate,C70,,,"benzenecarboxamide, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6098,,A -6099,C[C@H]1C[C@H](C)C(=O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1,pK1,11.2,,Conditions not stated,E3bg,Uncertain,K46,,,"2,6-Piperidinedione, 4-[2-(3,5-dimethyl-2-oxocyclohex-1-yl)-2-hydroxy]ethyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Actidione,serjeant,serjeant6099,,A -6100,O=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK1,2,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,M92,,,"3,7-Diazanonanedioic acid, 5-[bis(carboxymethyl)]amino-3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"1,2,3-Propanetriyltrinitrilohexaacetic acid",serjeant,serjeant6100,,A -6100,O=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK2,2.43,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,M92,,,"3,7-Diazanonanedioic acid, 5-[bis(carboxymethyl)]amino-3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"1,2,3-Propanetriyltrinitrilohexaacetic acid",serjeant,serjeant6100,,A -6100,O=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK3,3.52,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,M92,,,"3,7-Diazanonanedioic acid, 5-[bis(carboxymethyl)]amino-3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"1,2,3-Propanetriyltrinitrilohexaacetic acid",serjeant,serjeant6100,,A -6100,O=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK4,4.30,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,M92,,,"3,7-Diazanonanedioic acid, 5-[bis(carboxymethyl)]amino-3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"1,2,3-Propanetriyltrinitrilohexaacetic acid",serjeant,serjeant6100,,A -6100,O=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK5,8.26,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,M92,,,"3,7-Diazanonanedioic acid, 5-[bis(carboxymethyl)]amino-3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"1,2,3-Propanetriyltrinitrilohexaacetic acid",serjeant,serjeant6100,,A -6100,O=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,pK6,9.88,25 (assumed),"I=0.1(KNO3), concentration constants",E3bg,Approximate,M92,,,"3,7-Diazanonanedioic acid, 5-[bis(carboxymethyl)]amino-3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,"1,2,3-Propanetriyltrinitrilohexaacetic acid",serjeant,serjeant6100,,A -6101,CCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,pK1,9.76,20,,O5,Uncertain,S138,,,"uridine, 5-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6101,,A -6102,O=C(O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK1,2.58,not_stated,"C=0.001, I=0.1 (KCl), mixed constants",E3bg,Uncertain,V6,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,(N-2-Carboxyethyliminodiethylene)dinitrilo)tetraacetic acid,serjeant,serjeant6102,,A -6102,O=C(O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK2,2.97,not_stated,"C=0.001, I=0.1 (KCl), mixed constants",E3bg,Uncertain,V6,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,(N-2-Carboxyethyliminodiethylene)dinitrilo)tetraacetic acid,serjeant,serjeant6102,,A -6102,O=C(O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.7,not_stated,"C=0.001, I=0.1 (KCl), mixed constants",E3bg,Uncertain,V6,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,(N-2-Carboxyethyliminodiethylene)dinitrilo)tetraacetic acid,serjeant,serjeant6102,,A -6102,O=C(O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,8.14,not_stated,"C=0.001, I=0.1 (KCl), mixed constants",E3bg,Uncertain,V6,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,(N-2-Carboxyethyliminodiethylene)dinitrilo)tetraacetic acid,serjeant,serjeant6102,,A -6102,O=C(O)CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,9.31,not_stated,"C=0.001, I=0.1 (KCl), mixed constants",E3bg,Uncertain,V6,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,(N-2-Carboxyethyliminodiethylene)dinitrilo)tetraacetic acid,serjeant,serjeant6102,,A -6103,CN(C)Cc1cc(CN(C)C)c(CN(C)C)c(O)c1O,pK1,4.95,31.5,"I=0.2(KCl), mixed constants",E3bg,Approximate,S33,,,"1,2-Benzenediol, 3,4,6-tris(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6103,,A -6103,CN(C)Cc1cc(CN(C)C)c(CN(C)C)c(O)c1O,pK2,7.10,31.5,"I=0.2(KCl), mixed constants",E3bg,Approximate,S33,,,"1,2-Benzenediol, 3,4,6-tris(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6103,,A -6103,CN(C)Cc1cc(CN(C)C)c(CN(C)C)c(O)c1O,pK3,10.35,31.5,"I=0.2(KCl), mixed constants",E3bg,Approximate,S33,,,"1,2-Benzenediol, 3,4,6-tris(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6103,,A -6104,O=C1C(Cl)=CC(=Nc2ccc(O)c3ncccc23)C=C1Cl,pK1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(8-hydroxyquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6104,,A -6105,O=C1C(Br)=CC(=Nc2ccc(O)c3ncccc23)C=C1Br,pK1,6,not_stated,"C=0.00004, 2% dioxane, mixed constant -Determination made on hydrolysed acetate",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(8-hydroxyquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6105,,A -6108,Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1,pK2,6.3,,,O,,M83,,,"1,3-Benzenediol, 4-(4-phenyl-1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6108,,A -6108,Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1,pK3,9.6,,,O,,M83,,,"1,3-Benzenediol, 4-(4-phenyl-1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6108,,A -6109,NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,pK1,9.5,,,O,,K60a,,,"benzenesulfonamide, 4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6109,,A -6110,C(=Cc1[nH+]ccc2ccsc12)c1ccccc1.[Cl-],pK1,2.8,20,,E3bg,Uncertain,D51,,,"thieno[2,3-c]pyridinium chloride, 7-styryl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6110,,A -6113,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH+](C)CC1.[Cl-].[Cl-],pK1,3.8,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6113,,A -6113,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH+](C)CC1.[Cl-].[Cl-],pK2,9.0,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6113,,A -6115,CCCCCCCCCC[N+](C)(C)C(C)C(=O)O.[Br-],pK1,1.75,25,"C=0.002, I=0.1(NaCl-HCl) -c.m.c.=0.01",ROT,Approximate,B99,,,"N-Decyl-N,N-dimethyl-N-(1-carboxyethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2.0,"Propanoic acid, 2-(N-decyl-N,N-dimethyl)ammonio-, bromide",serjeant,serjeant6115,,A -6116,O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O,pK1,2.78,,,O,,T68,,,"1,3-Indandione, 2-benzoyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6116,,A -6117,O=C1c2ccccc2C(=O)C1Cc1ccccc1,pK1,5.73,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6117,,A -6118,Oc1ccccc1-c1cc2ccccc2cc1O,pK1,7.55,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"2-Naphthol, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6118,,A -6118,Oc1ccccc1-c1cc2ccccc2cc1O,pK2,>13,20 (assumed),"C=0.0001, mixed constants",O5,Uncertain,M128,,,"2-Naphthol, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6118,,A -6119,COc1ccccc1C1C(=O)c2ccccc2C1=O,pK1,5.61,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6119,,A -6120,COc1cccc(C2C(=O)c3ccccc3C2=O)c1,pK1,3.98,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(3-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6120,,A -6121,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,pK1,4.25,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6121,,A -6121,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,pK1,4.21,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6121,,A -6121,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,pK1,4.09,20,1% methanol,O5,,S142,,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6121,,A -6122,O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1,pK1,2.22,20,Mixed constants,E3bg,Uncertain,S7,,,"butanedioic acid, 2-hydroxy-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6122,,A -6122,O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1,pK2,6.35,20,Mixed constants,E3bg,Uncertain,S7,,,"butanedioic acid, 2-hydroxy-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6122,,A -6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,pK1,3.27,not_stated,"10% ethanol -pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6123,,A -6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,pK2,6.17,not_stated,"10% ethanol -pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6123,,A -6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,pK3,10.47,not_stated,"10% ethanol -pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6123,,A -6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,pK4,11.6,not_stated,"10% ethanol -pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6123,,A -6124,CC(C)CCCC(=O)C1C(=O)c2ccccc2C1=O,pK1,3.5,18+2,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-isoheptanoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6124,,A -6125,C#CC#CC=C=CC(CCC(=O)O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,pK1,4.4,,Conditions not stated,O5(?),Uncertain,B169d,,,"undeca-5,6-dien-8,10-diynoic acid, 4-(β-D-xylopyranosyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6125,,A -6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,pK1,3.59,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Chlorogenic acid,serjeant,serjeant6126,,A -6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,pK2,8.59,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Chlorogenic acid,serjeant,serjeant6126,,A -6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,pK1,3.50,25 (assumed),I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Chlorogenic acid,serjeant,serjeant6126,,A -6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,pK2,8.35,25 (assumed),I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4.0,Chlorogenic acid,serjeant,serjeant6126,,A -6129,O=C1C=CC(=Nc2ccc(O)c3ccccc23)C=C1,pK1,9.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6129,,A -6130,O=C1CC2(C(=O)N1)c1ccccc1-c1ccccc12,pK(NH),7.72,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"Spiro[fluorene-9,3'-pyrrolidine]-2',5'-dione","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6130,,A -6131,O=C1c2ccccc2C(=O)C1Cc1ccc(Cl)cc1,pK1,5.79,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6131,,A -6132,O=C1c2ccccc2C(=O)C1Cc1ccc(Br)cc1,pK1,5.71,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-bromobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6132,,A -6133,O=C1c2ccccc2C(=O)C1Cc1ccc(I)cc1,pK1,5.9,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-iodobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6133,,A -6134,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O,pK1,5.5,20,Mixed constant,E3bg,Uncertain,H17,,,"2,3,5-Pyrrolidinetrione, 4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6134,,A -6135,O=C1c2ccccc2C(=O)C1Cc1ccc([N+](=O)[O-])cc1,pK1,5.06,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6135,,A -6136,Oc1ccccc1N=Nc1c(O)ccc2ccccc12,pK1,7.7,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6136,,A -6136,Oc1ccccc1N=Nc1c(O)ccc2ccccc12,pK2,12.4,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6136,,A -6137,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C#N,pK1,6.2,20,"C=0.0001-0.001, 4% ethanol",E3bg,Uncertain,"F27, F29",,,"3-Pyrrolidinecarbonitrile, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6137,,A -6138,CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C#N,pK1,6.25,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"3-Pyrrolidinecarbonitrile, 4-methyl-4-(2-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6138,,A -6139,O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1,pK1,8.25,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3,3-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6139,,A -6140,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1O,pK1,7.65,20,Mixed constant,E3bg,Uncertain,S7,,,"2,5-Pyrrolidinedione, 3-hydroxy-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"Malic acid imide, α,α-diphenyl",serjeant,serjeant6140,,A -6141,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O,pK(COOH),2.94,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxylic acid, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6141,,A -6141,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O,pK(NH),8.93,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxylic acid, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6141,,A -6142,CC1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1,pK1,8.9,20,C=0.000002,O5,Uncertain,L16,,,"2-Pyrazolin-5-one, 3-methyl-1-phenyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6142,,A -6143,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(N)=O,pK1,7.6,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxamide, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6143,,A -6144,CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C(N)=O,pK1,7.7,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"3-Pyrrolidinecarboxamide, 4-methyl-4-(2-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6144,,A -6145,O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1,pK1,2.61,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6145,,A -6145,O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1,pK2,4.22,25+0.5,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6145,,A -6146,CCOC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,pK2,11.19,,,O5,,M108,,,"benzoic acid, 5-(4-ethoxycarbonylphenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6146,,A -6147,CC(=O)C(C(=O)Nc1ccccc1)c1ccccc1,pK1,10,22,5% v/v ethanol; mixed constant,O5/E3bg,Uncertain,H38,,,"butanamide, 3-oxo-2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6147,,A -6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,pK1,0.7,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6149,,A -6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,pK2,2.7,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6149,,A -6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,pK3,8.5,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6149,,A -6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,pK4,9.7,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6149,,A -6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,pK5,13.8,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6149,,A -6151,Cc1ccccc1C(c1ccccc1C)C([N+](=O)[O-])[N+](=O)[O-],pK1,5.8,20,,O5,Approximate,T58a,,,"ethane, 1,1-bis(o-tolyl)-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6151,,A -6154,Cc1nc2c(nc1C)C(C1C(=O)CC(C)(C)CC1=O)NC=N2,pK1,3.62,20,C=0.00003-0.000067,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-6,7-dimethylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6154,,A -6154,Cc1nc2c(nc1C)C(C1C(=O)CC(C)(C)CC1=O)NC=N2,pK2,8.32,20,C=0.00003-0.000067,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-6,7-dimethylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6154,,A -6155,O=C(O)CN(CC(=O)O)CC(c1ccccc1)N(CC(=O)O)CC(=O)O,pK1,1.87,25,"C=0.001, I=0.1(KCl/KNO3), concentration constants",E3bg,Uncertain,O17,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"PEDTA; Ethylenedinitrilotetraacetic acid, 1-phenyl",serjeant,serjeant6155,,A -6155,O=C(O)CN(CC(=O)O)CC(c1ccccc1)N(CC(=O)O)CC(=O)O,pK2,3.21,25 (assumed),"C=0.001, I=0.1(KCl/KNO3), concentration constants",E3bg,Approximate,O17,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"PEDTA; Ethylenedinitrilotetraacetic acid, 1-phenyl",serjeant,serjeant6155,,A -6155,O=C(O)CN(CC(=O)O)CC(c1ccccc1)N(CC(=O)O)CC(=O)O,pK3,5.42,25 (assumed),"C=0.001, I=0.1(KCl/KNO3), concentration constants",E3bg,Approximate,O17,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"PEDTA; Ethylenedinitrilotetraacetic acid, 1-phenyl",serjeant,serjeant6155,,A -6155,O=C(O)CN(CC(=O)O)CC(c1ccccc1)N(CC(=O)O)CC(=O)O,pK4,9.60,25 (assumed),"C=0.001, I=0.1(KCl/KNO3), concentration constants",E3bg,Approximate,O17,,,"3,6-Diazaoctanedioic acid, 3,6-bis(carboxymethyl)-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,"PEDTA; Ethylenedinitrilotetraacetic acid, 1-phenyl",serjeant,serjeant6155,,A -6156,O=C(O)CN(CCO)c1cc(C(=O)O)c(N(CCO)CC(=O)O)cc1C(=O)O,pK1,1.95,22,I=0.1 (KCl),E3bg,Uncertain,U6,,,"1,4-Benzenedicarboxylic acid, 2,5-bis[N-(carboxymethyl)-N-(2-hydroxyethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6156,,A -6156,O=C(O)CN(CCO)c1cc(C(=O)O)c(N(CCO)CC(=O)O)cc1C(=O)O,pK2,2.68,22,I=0.1 (KCl),E3bg,Uncertain,U6,,,"1,4-Benzenedicarboxylic acid, 2,5-bis[N-(carboxymethyl)-N-(2-hydroxyethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6156,,A -6156,O=C(O)CN(CCO)c1cc(C(=O)O)c(N(CCO)CC(=O)O)cc1C(=O)O,pK3,5.25,22,I=0.1 (KCl),E3bg,Uncertain,U6,,,"1,4-Benzenedicarboxylic acid, 2,5-bis[N-(carboxymethyl)-N-(2-hydroxyethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6156,,A -6156,O=C(O)CN(CCO)c1cc(C(=O)O)c(N(CCO)CC(=O)O)cc1C(=O)O,pK4,9.06,22,I=0.1 (KCl),E3bg,Uncertain,U6,,,"1,4-Benzenedicarboxylic acid, 2,5-bis[N-(carboxymethyl)-N-(2-hydroxyethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6156,,A -6157,CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12,pK1,5.07,31.5,"I=0.2(KCl), mixed constants",E3bg,Approximate,S33,,,"2,3-Naphthalenediol, 1,4-bis(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6157,,A -6157,CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12,pK2,9.7,31.5 (assumed),"I=0.2(KCl), mixed constants",E3bg,Uncertain,S33,,,"2,3-Naphthalenediol, 1,4-bis(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6157,,A -6158,Oc1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O,pK1,5.65,31.5,"C=0.008, I=0.2",E3bg,Approximate,K31,,,"1,2-Benzenediol, 3,6-bis(morpholinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6158,,A -6158,Oc1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O,pK2,7.32,31.5,"C=0.008, I=0.2",E3bg,Approximate,K31,,,"1,2-Benzenediol, 3,6-bis(morpholinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6158,,A -6158,Oc1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O,pK3,9.86,31.5,"C=0.008, I=0.2",E3bg,Approximate,K31,,,"1,2-Benzenediol, 3,6-bis(morpholinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6158,,A -6159,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O,pK1,6.25,31.5,"C=0.008, I=0.2",E3bg,Approximate,K31,,,"1,2,3-Benzenetriol, 4,6-bis(morpholinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6159,,A -6159,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O,pK2,7.66,31.5,"C=0.008, I=0.2",E3bg,Approximate,K31,,,"1,2,3-Benzenetriol, 4,6-bis(morpholinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6159,,A -6159,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(O)c1O,pK3,9.65,31.5,"C=0.008, I=0.2",E3bg,Approximate,K31,,,"1,2,3-Benzenetriol, 4,6-bis(morpholinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6159,,A -6160,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1N(CCO)CCO,pK(NH+),2.01,22,"C=0.003, I=0.1(KCl), mixed constants",E3bg,Approximate,U3,,,"1,4-Benzenedicarboxylic acid, 2,5-bis[bis(2-hydroxyethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6160,,A -6160,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1N(CCO)CCO,pK2,5.07,22,"C=0.003, I=0.1(KCl), mixed constants",E3bg,Approximate,U3,,,"1,4-Benzenedicarboxylic acid, 2,5-bis[bis(2-hydroxyethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6160,,A -6160,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1N(CCO)CCO,pK3,8.01,22,"C=0.003, I=0.1(KCl), mixed constants",E3bg,Approximate,U3,,,"1,4-Benzenedicarboxylic acid, 2,5-bis[bis(2-hydroxyethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6160,,A -6161,CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O,pK1,6.3,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6161,,A -6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.0,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,(Octamethylenedinitrilo)tetraacetic acid,serjeant,serjeant6162,,A -6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.75,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,(Octamethylenedinitrilo)tetraacetic acid,serjeant,serjeant6162,,A -6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.91,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,(Octamethylenedinitrilo)tetraacetic acid,serjeant,serjeant6162,,A -6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.77,20 (assumed),I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,(Octamethylenedinitrilo)tetraacetic acid,serjeant,serjeant6162,,A -6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.0,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,(Octamethylenedinitrilo)tetraacetic acid,serjeant,serjeant6162,,A -6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.75,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,(Octamethylenedinitrilo)tetraacetic acid,serjeant,serjeant6162,,A -6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.94,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,(Octamethylenedinitrilo)tetraacetic acid,serjeant,serjeant6162,,A -6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.75,20 (assumed),"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,(Octamethylenedinitrilo)tetraacetic acid,serjeant,serjeant6162,,A -6163,O=C(O)CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,2.1,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"8-Oxa-3,13-diazapentadecanedioic acid, 3,13-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxy-bis(tetramethylenenitrilo)tetraacetic acid,serjeant,serjeant6163,,A -6163,O=C(O)CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,2.7,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"8-Oxa-3,13-diazapentadecanedioic acid, 3,13-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxy-bis(tetramethylenenitrilo)tetraacetic acid,serjeant,serjeant6163,,A -6163,O=C(O)CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.52,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"8-Oxa-3,13-diazapentadecanedioic acid, 3,13-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxy-bis(tetramethylenenitrilo)tetraacetic acid,serjeant,serjeant6163,,A -6163,O=C(O)CN(CCCCOCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,10.29,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"8-Oxa-3,13-diazapentadecanedioic acid, 3,13-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3.0,Oxy-bis(tetramethylenenitrilo)tetraacetic acid,serjeant,serjeant6163,,A -6164,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK1,1.9,24.2,C=0.002,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,N-Octyl(ethylenedinitrilo)triacetic acid,serjeant,serjeant6164,,A -6164,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK2,6.53,24.2 (assumed),C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,N-Octyl(ethylenedinitrilo)triacetic acid,serjeant,serjeant6164,,A -6164,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,9.76,24.2 (assumed),C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,N-Octyl(ethylenedinitrilo)triacetic acid,serjeant,serjeant6164,,A -6165,CN(CCN(C)CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK1,3.05,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"3,6,9,12-Tetraazatetradecanedioic acid, 3,12-bis(carboxymethyl)-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6165,,A -6165,CN(CCN(C)CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK2,5.15,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"3,6,9,12-Tetraazatetradecanedioic acid, 3,12-bis(carboxymethyl)-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6165,,A -6165,CN(CCN(C)CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,8.99,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"3,6,9,12-Tetraazatetradecanedioic acid, 3,12-bis(carboxymethyl)-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6165,,A -6165,CN(CCN(C)CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,10.54,20 (assumed),"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"3,6,9,12-Tetraazatetradecanedioic acid, 3,12-bis(carboxymethyl)-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6165,,A -6166,CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O,pK1,2.43,,,,,I22,,,"hexadecanoic acid, 2-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,"Palmitic acid, α-sulfo",serjeant,serjeant6166,,A -6166,CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O,pK2,5.15,,,,,I22,,,"hexadecanoic acid, 2-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,"Palmitic acid, α-sulfo",serjeant,serjeant6166,,A -6167,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,pK1,2.85,25,,,,S140,,,Bis(2-ethylhexyl) hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6167,,A -6168,O=C1C(Cl)=CC(=Nc2ccc(O)c3ccccc23)C=C1Cl,pK1,6.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6168,,A -6169,O=C1C(Br)=CC(=Nc2ccc(O)c3ccccc23)C=C1Br,pK1,6.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6169,,A -6170,Cc1ccc2c(N=C3C=C(Cl)C(=O)C(Cl)=C3)ccc(O)c2n1,pK1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(8-hydroxy-2-methylquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6170,,A -6171,Cc1ccc2c(N=C3C=C(Br)C(=O)C(Br)=C3)ccc(O)c2n1,pK1,6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(8-hydroxy-2-methylquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6171,,A -6172,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,pK(OH-benzene),2.02,not_stated,"I~0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6172,,A -6172,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,pK(OH-naphthalene),12.20,not_stated,"I~0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6172,,A -6173,Oc1ccc2ccccc2c1N=Nc1ccc(Cl)cc1,pK2,9.3,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"2-Naphthol, 1-(4-chlorophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6173,,A -6174,O=[N+]([O-])c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,pK1,7.47,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6174,,A -6175,O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,pK1,8.08,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6175,,A -6176,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,pK1(SO3H),3.83,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K18,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,Solochrome Fast Grey R.A.,serjeant,serjeant6176,,A -6176,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,pK2(4-OH),10.53,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K18,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,Solochrome Fast Grey R.A.,serjeant,serjeant6176,,A -6176,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,pK3(3’-OH),10.7,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K18,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,Solochrome Fast Grey R.A.,serjeant,serjeant6176,,A -6177,O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK3,8.96,25,"C=0.000025, I=0.1(NaClO4), mixed constant",O5,Approximate,T46,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6177,,A -6178,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,pK3,8.6,25,"C=0.000025, I=0.1(NaClO4), mixed constant",O5,Approximate,T46,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6178,,A -6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,pK1(SO3H),3.86,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6179,,A -6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,pK2(SO3H),6.8,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6179,,A -6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,pK3(OH),9.27,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6179,,A -6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,pK4(OH),9.86,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6179,,A -6180,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,pK(OH-benzene),6.59,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6180,,A -6180,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,pK(OH-naphthalene),12.95,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6180,,A -6181,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O,pK(OH-benzene),4.03,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3-nitro-5-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6181,,A -6181,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O,pK(OH-naphthalene),12.60,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3-nitro-5-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6181,,A -6182,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1,pK(OH-benzene),4.29,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-5-nitro-3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6182,,A -6182,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1,pK(OH-naphthalene),11.91,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-5-nitro-3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6182,,A -6183,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,pK1,11.4,,,,,S106,,,"benzenesulfonic acid, 4-(2-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6183,,A -6184,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1,pK1,8.2,,,,,S106,,,"benzenesulfonic acid, 4-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6184,,A -6185,O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1,pK1,7.3,20,"C=0.000004, I=0.25 (mixed constant)",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6185,,A -6187,O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1,pK2(4-OH),7.4,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K19,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sodium salt is Solochrome Violet R.S.,serjeant,serjeant6187,,A -6187,O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1,pK3(3-OH),9.45,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K19,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sodium salt is Solochrome Violet R.S.,serjeant,serjeant6187,,A -6188,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1,pK2(naphthaleneOH),7.0,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K20,,,"benzenesulfonic acid, 4-hydroxy-3-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Solochrome Black P.V.,serjeant,serjeant6188,,A -6188,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1,pK3(benzeneOH),11.3,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K20,,,"benzenesulfonic acid, 4-hydroxy-3-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Solochrome Black P.V.,serjeant,serjeant6188,,A -6189,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12,pK2,7.00,25+1,"C=0.00002, I=0.1",O5,Uncertain,N26,,,"1-Naphthalenesulfonic acid, 3-(2,4-dihydroxyphenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6189,,A -6189,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12,pK3,9.20,25+1,"C=0.00002, I=0.1",O5,Uncertain,N26,,,"1-Naphthalenesulfonic acid, 3-(2,4-dihydroxyphenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6189,,A -6190,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,pK3,9.15,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6190,,A -6190,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,pK3(-OH),9.3,25,"C=0.00002, I=0.1(NaClO4), mixed constant",O5,Uncertain,M87,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6190,,A -6191,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1,pK(OH-benzene),7.30,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6191,,A -6191,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1,pK(OH-naphthalene),12.62,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6191,,A -6192,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,pK3,7.60,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,T48,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6192,,A -6192,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,pK4,10.60,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,T48,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6192,,A -6192,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,pK3,7.60,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,"M9, M10",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6192,,A -6192,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,pK4,10.60,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,"M9, M10",,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6192,,A -6192,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,pK3,7.55,,"I=0.1(KNO3), mixed constants",,,T51,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6192,,A -6192,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,pK4,9.28,,"I=0.1(KNO3), mixed constants",,,T51,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6192,,A -6192,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1,pK5,12.40,,"I=0.1(KNO3), mixed constants",,,T51,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6192,,A -6193,O=S(=O)(O)c1ccc(N=Nc2c(O)cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)cc1,pK3,10.5,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,5-Naphthalenedisulfonic acid, 3-hydroxy-4-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6193,,A -6194,O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3c2O)cc1,pK3,7.2,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,6-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6194,,A -6195,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cccc(S(=O)(=O)O)c3c2O)cc1,pK3,9.4,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,5-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6195,,A -6196,O=S(=O)(O)c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1,pK3,10.6,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6196,,A -6197,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)cc1,pK3,10.4,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6197,,A -6198,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1,pK4,9.35,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6198,,A -6198,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1,pK4,9.76,25,"C=0.00003, I=0.1(NaClO4), mixed constant",O5,Uncertain,M88,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6198,,A -6199,O=S(=O)(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,pK4(OH),8.85,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6199,,A -6200,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,pK4(OH),8.9,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,M10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6200,,A -6201,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c(O)c1,pK4,6.70,20-22,I=0.2(NaNO3),O5,Uncertain,B71,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6201,,A -6201,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c(O)c1,pK5,10.20,20-22,I=0.2(NaNO3),O5,Uncertain,B71,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6201,,A -6201,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c(O)c1,pK6,14.6,20-22,I=0.2(NaNO3),O5,Uncertain,B71,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6201,,A -6202,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12,pK(OH),12.72,25,"I=0.1(KNO3), mixed constant",O5,Approximate,E29,,,"2,7-Naphthalenedisulfonic acid, 5-amino-4-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6202,,A -6203,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12,pK3,7.4,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6203,,A -6203,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12,pK4,11.6,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6203,,A -6204,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12,pK3,8.4,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6204,,A -6204,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12,pK4,11.9,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6204,,A -6205,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,pK(OH-benzene),7.28,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(4-amino-2-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6205,,A -6205,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,pK(OH-naphthalene),12.51,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(4-amino-2-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6205,,A -6206,N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,pK1,8.4,,,O,,K60a,,,"benzenesulfonamide, N-amidino-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6206,,A -6207,Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,pK(OH),12.34,25,"I=0.1(KNO3), mixed constant",O5,Approximate,E29,,,"2,7-Naphthalenedisulfonic acid, 4-amino-6-(4-aminophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6207,,A -6211,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,pK(-COOH),2.8,not_stated,I=0.1 (KCl),E3bg,Uncertain,W13,,,"4,1-Thiaazabicyclo[3.2.0]heptane-2-carboxylic acid, 6-benzylcarbonylamino-3,3-dimethyl-7-oxo-","['cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_nickname1']",5.0,Penicillin G; Benzylpenicillinic acid,serjeant,serjeant6211,,A -6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,pK1(POH),4.16,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6214,,A -6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,pK2(POH),6.57,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6214,,A -6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,pK3(NH+),7.38,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6214,,A -6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,pK4(NH+),9.61,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6214,,A -6215,O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1,pK(OH-benzene),3.62,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-2-hydroxy-5-nitrophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6215,,A -6215,O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1,pK(OH-naphthalene),11.77,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-2-hydroxy-5-nitrophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6215,,A -6216,O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ccccc12,pK2,7.8,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"1-Naphthalenesulfonic acid, 3-(4-chlorophenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6216,,A -6217,O=S(=O)(O)c1cccc2ccc(O)c(N=Nc3ccc(Cl)cc3)c12,pK2,12.1,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"1-Naphthalenesulfonic acid, 8-(4-chlorophenylazo)-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6217,,A -6218,O=S(=O)(O)c1cc2ccccc2c(O)c1N=Nc1ccc(Cl)cc1,pK2,11.3,20,mixed constant,O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 3-(4-chlorophenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6218,,A -6219,O=S(=O)(O)c1ccc2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1,pK2,10.3,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 5-(4-chlorophenylazo)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6219,,A -6220,O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3cccc(Cl)c3)c2c1,pK1,7.49,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(3-chlorophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6220,,A -6221,O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccc(Cl)cc3)c2c1,pK1,7.4,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(4-chlorophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6221,,A -6223,O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1,pK(OH-benzene),7.46,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(2-chloro-6-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6223,,A -6223,O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1,pK(OH-naphthalene),12.50,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(2-chloro-6-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6223,,A -6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,pK3,8.0,not_stated,((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) Mixed constants,E3bg,Uncertain,B150,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6224,,A -6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,pK4,11.9,not_stated,((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) Mixed constants,E3bg,Uncertain,B150,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6224,,A -6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,pK3,7.56,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) I=0.1(KNO3), mixed constants",E3bg,Approximate,N9,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6224,,A -6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,pK4,10.35,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) I=0.1(KNO3), mixed constants",E3bg,Approximate,N9,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6224,,A -6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,pK3,7.15,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) C=0.00003, I=0.1(NaClO4), mixed constants",O5,Uncertain,M89,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6224,,A -6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,pK4,10.48,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) C=0.00003, I=0.1(NaClO4), mixed constants",O5,Uncertain,M89,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6224,,A -6225,O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1,pK(OH-benzene),6.62,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-6-hydroxy-5-sulfophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6225,,A -6225,O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1,pK(OH-naphthalene),12.45,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-6-hydroxy-5-sulfophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6225,,A -6228,Nc1c(N=Nc2ccccc2[As](=O)(O)O)cc(S(=O)(=O)O)c2ccccc12,pK2,3.90,not_stated,Mixed constants,O5,Uncertain,B159,,,"1-Naphthalenesulfonic acid, 4-amino-3-(2-arsonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6228,,A -6228,Nc1c(N=Nc2ccccc2[As](=O)(O)O)cc(S(=O)(=O)O)c2ccccc12,pK3,6.35,not_stated,Mixed constants,O5,Uncertain,B159,,,"1-Naphthalenesulfonic acid, 4-amino-3-(2-arsonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6228,,A -6228,Nc1c(N=Nc2ccccc2[As](=O)(O)O)cc(S(=O)(=O)O)c2ccccc12,pK4,9.30,not_stated,Mixed constants,O5,Uncertain,B159,,,"1-Naphthalenesulfonic acid, 4-amino-3-(2-arsonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6228,,A -6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK1,0.6,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6229,,A -6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK2,0.8,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6229,,A -6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK3,1.85,not_stated (assumed),"I=0.1, concentration constant",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6229,,A -6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK4,7.28,not_stated (assumed),"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6229,,A -6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK5,11.75,not_stated (assumed),"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6229,,A -6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK6,15.2,not_stated (assumed),Concentration constant,O7,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6229,,A -6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,pK1,2.12,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6230,,A -6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,pK2,2.42,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6230,,A -6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,pK3,4.02,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6230,,A -6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,pK4,4.34,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6230,,A -6231,O=C(c1ccccc1)c1ccc(O)c2ccccc12,pK1,7.33,25,,O5,Approximate,C79,,,"1-Naphthol, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6231,,A -6232,Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(O)ccc12,pK1,6.44,25,C=0.0001,O5,Approximate,M63,,,"2H-Benzopyran-2-one, 8-benzoyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6232,,A -6233,O=C1c2ccccc2C(=O)C1Cc1ccc2c(c1)OCO2,pK1,5.89,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(1,3-benzodioxol-5-yl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6233,,A -6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,pK1(cis),2.91,10.5,I=0.097,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6234,,A -6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,pK2(cis),6.66,10.5,I=0.097,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6234,,A -6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,pK1,2.90,24.9,I=0.095,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6234,,A -6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,pK2,6.54,24.9,I=0.095,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6234,,A -6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,pK1,2.98,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6234,,A -6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,pK2,6.78,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6234,,A -6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,pK1(D2O),3.44,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6234,,A -6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,pK2(D2O),7.14,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6234,,A -6235,COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1,pK1,5.94,not_stated,C=0.0001 in 1% methanol,O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6235,,A -6235,COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1,pK1,4.21,,1% methanol,O5,,L46,,,"1,3-Indandione, 2-(4-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6235,,A -6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK1(cis),2.25,10.7,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6236,,A -6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK2(cis),9.04,10.7,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6236,,A -6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK1,2.22,25,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6236,,A -6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK2,8.96,25,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6236,,A -6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK1,2.30,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6236,,A -6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK2,9.20,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6236,,A -6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK1(D2O),2.58,25 (assumed),"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6236,,A -6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK2(D2O),9.57,25 (assumed),"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6236,,A -6237,O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1,pK1,4.02,25,"C=0.00125, mixed constant",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6237,,A -6237,O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1,pK2,6.81,25,"C=0.00125, mixed constant",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6237,,A -6239,CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,pK1,9.50,25,,O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6239,,A -6240,CCCCCCCC(CCCCCCC)(C(=O)O)C(=O)O,pK2,7.45,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M77,,,"propanedioic acid, diheptyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6240,,A -6241,N#CC1C(=O)NC(=O)C12c1ccccc1-c1ccccc12,pK(NH),5.60,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"spiro(fluorene-9,3'-pyrrolidine)-4'-carbonitrile, 2',5'-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6241,,A -6242,O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])c2ccccc2c1O,pK2,11.69,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6242,,A -6243,O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1O,pK2,10.84,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6243,,A -6244,N#CC1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,pK1,5.18,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarbonitrile, 2,5-dioxo-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6244,,A -6245,O=C(O)c1ccccc1N=Nc1c(O)ccc2ccccc12,pK2,12.0,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"benzoic acid, 2(2-hydroxy-1-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6245,,A -6246,O=C(O)c1cc(N=Nc2ccccc2)c2ccccc2c1O,pK2,11.40,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6246,,A -6247,CC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,pK1,3.82,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"acetamide, N-(4-(1,3-dioxo-indan-2-yl)phenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6247,,A -6248,O=C(O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,pK1,2.85,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6248,,A -6248,O=C(O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,pK2,8.76,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6248,,A -6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,pK1,0.28,25,I=1.0,O5,Uncertain,Z13,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6249,,A -6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,pK2,4.11,25 (assumed),I=1.0,O5,Approximate,Z13,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6249,,A -6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,pK2,4.11,22,I=1.0(NaClO4),O,,Z12,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6249,,A -6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,pK2,4.04,20,"C=0.000005-0.00005, I=0.01, mixed constant",O5,Approximate,S78,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6249,,A -6251,O=C1CC(Cc2ccccc2)(c2ccccc2)C(=O)N1,pK1,8.40,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3-benzyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6251,,A -6252,CC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1,pK1,11.89,22,5% V/V ethanol; mixed constant,O5/E3bg,Uncertain,H38,,,"butanamide, 2-benzyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6252,,A -6256,CC(C)(C)c1cc([N+](C)(C)C)cc(C(C)(C)C)c1O,pK1,9.84,25,(cation),O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6256,,A -6257,O=C(O)c1cc(N=Nc2ccc(Cl)cc2)c2ccccc2c1O,pK2,11.25,,,O5,,M108,,,"2-Naphthoic acid, 4-(4-chlorophenylazo)-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6257,,A -6258,O=C(O)c1cc(N=Nc2ccc(I)cc2)c2ccccc2c1O,pK2,11.28,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(4-iodophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6258,,A -6259,N#Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,pK1,7.81,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(4-cyanophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6259,,A -6260,O=S(=O)(O)c1ccc2c(N=Nc3nc4ccccc4s3)c(O)ccc2c1,pK1,8.41,25+0.5,Mixed constant,E3bg,Uncertain,N30,,,"2-Naphthalenesulfonic acid, 5-(2-benzothiazolylazo)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6260,,A -6261,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK3(COOH),3.71,25,"I=0.1(KNO3), C=0.002, concentration constants",E3bg,Approximate,N10,,,"benzoic acid, 2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6261,,A -6261,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK4(OH),9.94,25,"I=0.1(KNO3), C=0.002, concentration constants",E3bg,Approximate,N10,,,"benzoic acid, 2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6261,,A -6261,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK3,3.20,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,T45,,,"benzoic acid, 2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6261,,A -6261,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK4,10.17,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,T45,,,"benzoic acid, 2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6261,,A -6261,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK5,>14,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,T45,,,"benzoic acid, 2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6261,,A -6262,Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)O)c2ccccc12,pK1,3.95,not_stated,Mixed constant,O5,Uncertain,B159,,,"benzoic acid, 2-(1-amino-4-sulfonaphth-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6262,,A -6263,Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,pK1,7.30,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6263,,A -6264,CC(=O)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,pK1,8.7,,,O,,K60a,,,"benzenesulfonamide, N-acetyl-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6264,,A -6265,Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,pK3,8.14,not_stated,I=0.1 (KCl),O5,Uncertain,L51,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6265,,A -6265,Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,pK4,12.35,not_stated,I=0.1 (KCl),O5,Uncertain,L51,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6265,,A -6266,COc1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,pK1,7.45,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(3-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6266,,A -6267,COc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,pK1,7.30,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6267,,A -6268,COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK3,10.00,25,"I=0.10(KNO3), mixed constant",E3bg,Approximate,N9,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6268,,A -6269,C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1.[Cl-],pK(NH+),2.7,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 2-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6269,,A -6269,C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1.[Cl-],pK(OH),9.1,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 2-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6269,,A -6270,C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1.[Cl-],pK(NH+),3.5,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 3-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6270,,A -6270,C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1.[Cl-],pK(OH),9.7,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 3-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6270,,A -6271,C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1.[Cl-],pK(NH+),2.7,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 4-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6271,,A -6271,C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1.[Cl-],pK(OH),9.2,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 4-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6271,,A -6272,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,pK(OH),12.64,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6272,,A -6273,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc([N+](=O)[O-])c2)C1.[Br-],pK1,6.90,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6273,,A -6274,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1.[Br-],pK1,6.90,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6274,,A -6275,CCN(CC)C(=O)C1CCC[NH+](Cc2ccccc2)C1.[Br-],pK1,7.81,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 1-benzyl-3-diethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6275,,A -6278,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(Cl)cc2)C1.[Br-],pK1,7.55,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 1-(p-chlorobenzyl)-3-diethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6278,,A -6279,O=C1C=CC(=O)C1C1c2ccccc2Oc2ccccc21,pK1,9.46,,1% methanol,O,,L45,,,"4-Cyclopentene-1,3-dione, 2-(9-xanthenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6279,,A -6280,O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1,pK1,2.00,25,"I=0.5(HCl-NaCl), concentration constants",O5,Uncertain,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6280,,A -6280,O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1,pK2,3.00,25,"I=0.5(HCl-NaCl), concentration constants",O5,Uncertain,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6280,,A -6281,Cc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)c(C)c1,pK1,3.8,18+2,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-(2,4-dimethylbenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6281,,A -6283,COC(=O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK(H2O cis),4.43,25,,E3bg,Approximate,H21,,,"cyclopropanecarboxylic acid, 2-methoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6283,,A -6283,COC(=O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,pK(D2O),5.17,25,,E3bg,Approximate,H21,,,"cyclopropanecarboxylic acid, 2-methoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6283,,A -6284,COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1OC,pK1,5.91,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(3,4-dimethoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6284,,A -6285,C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC[C@@H]2O,pK1,9.74,25,"C=0.00004, I=0.03",O5,Approximate,K33,,,"Estra-1,3,5(10),6-tetrene-3,17β-diol","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,6-Dehydroestradiol,serjeant,serjeant6285,,A -6286,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,pK1,10.91,25,"C=0.00001, I=0.03",O5,Approximate,K33,,,"estra-1,3,5(10)-trien-17-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Estrone,serjeant,serjeant6286,,A -6288,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,pK1,10.10,25,"C=0.0001, I=0.03",O5,Uncertain,K33,,,"Estra-1,3,5(10)-triene-3,17α-diol","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3.0,Estradiol-17α,serjeant,serjeant6288,,A -6289,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,pK1,10.08,25,"C=0.00005, I=0.03",O5,Approximate,K33,,,"Estra-1,3,5(10)-triene-3,17β-diol-","['OPSIN_name1', 'chemaxon_nickname1']",2.0,Estradiol-17β,serjeant,serjeant6289,,A -6291,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,pK1,12.19,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,4,6-tri-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6291,,A -6293,O=C(O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O,pK2,5.74,,Titration of di-K salt. pK1 not determinable due to precipitation of the mono-K salt,E,,S57,,,"octadecanedioic acid, 9,10-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5.0,Phloionic acid,serjeant,serjeant6293,,A -6294,O=C(O)CCCCCCCC(O)C(O)CCCCCCCCO,pK1,4.95,,,E,,S57,,,"octadecanoic acid, 9,10,18-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6.0,Phloionolic acid,serjeant,serjeant6294,,A -6295,N#CC1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,pK1,5.38,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"2,5-Pyrrolidinedione, 3-benzyl-4-cyano-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6295,,A -6297,Cc1ccccc1N=Nc1cc(C(=O)O)c(O)c2ccccc12,pK2,11.55,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6297,,A -6298,Cc1cccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)c1,pK2,11.43,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(3-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6298,,A -6299,Cc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1,pK2,11.49,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6299,,A -6300,COc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1,pK2,11.61,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6300,,A -6301,O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,pK(COOH),2.97,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6301,,A -6301,O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,pK(NH),9.10,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6301,,A -6302,NC(=O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,pK1,7.58,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6302,,A -6303,CN(C)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1,pK1,~5.5,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6303,,A -6304,O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1,pK1,8.90,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3,3-dibenzyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6304,,A -6305,C[N+](C)(C)c1ccc(C2C(=O)c3ccccc3C2=O)cc1,pK1,2.66,20,(cation) 1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(p-trimethylammoniophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6305,,A -6306,CC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,pK1,5.5,,No details,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-isopropyl-1,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6306,,A -6307,CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1,pK1,4.75,not_stated,C=0.0008,E3bg,Uncertain,K59,,,"propenoic acid, 2-benzoylamino-3-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6307,,A -6308,CC(=O)C(CCc1ccccc1)C(=O)Nc1ccccc1,pK1,12.25,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-acetyl-4,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6308,,A -6314,CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O,pK1,5.65,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6314,,A -6316,Oc1c(CN2CCCCC2)ccc(CN2CCCCC2)c1O,pK1,6.39,,Conditions not stated,E3bg,Uncertain,K32,,,"1,2-Benzenediol, 3,6-bis(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6316,,A -6316,Oc1c(CN2CCCCC2)ccc(CN2CCCCC2)c1O,pK2,9.87,,Conditions not stated,E3bg,Uncertain,K32,,,"1,2-Benzenediol, 3,6-bis(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6316,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK1,2.42,25,"C=0.002, I=0.1(KN05), concentration constants","E3bg, R3g",Uncertain,"B88, B89",,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK2,2.95,25,"C=0.002, I=0.1(KN05), concentration constants","E3bg, R3g",Uncertain,"B88, B89",,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.16,,"C=0.002, I=0.1(KN05), concentration constants",,Approximate,B89,,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,6.16,,"C=0.002, I=0.1(KN05), concentration constants",,Approximate,B89,,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,9.40,,"C=0.002, I=0.1(KN05), concentration constants",,Approximate,B89,,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK6,10.19,,"C=0.002, I=0.1(KN05), concentration constants",,Approximate,B89,,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK2,2.64,25,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,F44,,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK3,4.08,25,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,F44,,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK4,6.26,25,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,F44,,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK5,9.67,25,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,F44,,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6318,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,pK6,10.82,25,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,F44,,,"3,6,9,12-Tetraazatetradecandedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-","['cirpy_nickname2', 'pubchem_nickname2']",2.0,"Ethylenedinitrilo-N,N'-diacetic-N,N'-bis(ethylenenitrilodiacetic acid); TTHA",serjeant,serjeant6318,,A -6319,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1c1ccccc1,pK1,5.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6319,,A -6320,O=C1C(Br)=CC(=Nc2ccc(O)c(-c3ccccc3)c2)C=C1Br,pK1,6.1,not_stated,"C=0.00002, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(6-hydroxybiphenyl-3-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6320,,A -6321,O=S(=O)(Nc1nccs1)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,pK1,7.15,,,O,,K60a,,,"benzenesulfonamide, 4-(8-hydroxyquinolin-5-ylazo)-N-(1,3-thiazol-2-yl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6321,,A -6322,CC(=O)c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,pK1,7.48,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(3-acetylphenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6322,,A -6323,CC(=O)c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,pK1,7.94,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(4-acetylphenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6323,,A -6324,O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK(COOH),2.99,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,"M90, T49",,,"acetic acid, 2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6324,,A -6324,O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK(OH),9.76,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,"M90, T49",,,"acetic acid, 2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6324,,A -6325,O=C(O)COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,pK(OH),9.48,25,"C=0.00005, I=0.1(NaClO4), mixed constant",O5,Uncertain,T50,,,"2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6325,,A -6326,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,pK(COOH),3.04,25,"C=0.00005, I=0.1(NaClO4), mixed constants",O5,Uncertain,T50,,,"2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6326,,A -6326,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,pK(OH),9.03,25,"C=0.00005, I=0.1(NaClO4), mixed constants",O5,Uncertain,T50,,,"2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6326,,A -6327,O=C(O)C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK3(COOH),3.1,7-9,Mixed constants,O5,Uncertain,T47,,,"2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6327,,A -6327,O=C(O)C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK4(OH),9.7,7-9,Mixed constants,O5,Uncertain,T47,,,"2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6327,,A -6327,O=C(O)C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK3,3.10,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,M89,,,"2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6327,,A -6327,O=C(O)C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,pK4,9.55,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,M89,,,"2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6327,,A -6328,O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,pK3(COOH),3.4,7-9,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6328,,A -6328,O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,pK4(OH),9.7,7-9,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6328,,A -6329,O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,pK3(COOH),3.9,7-9,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6329,,A -6329,O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,pK4(OH),9.2,7-9,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6329,,A -6330,O=S(=O)(O)c1cccc(P(c2ccccc2)c2ccccc2)c1,pK2,0.13,25,"C=0.000123, I->0(HClO4)",O5,Uncertain,W47,,- Protonation on phosphorus atom; compound undergoes self-association when C> 0.01. pK varies linearly with concentration of HClO4; pK’ = 0.13+0.5c_(HClO4),"benzenesulfonic acid, 3-diphenylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6330,,A -6331,CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,pK(OH),10.65,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-5-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6331,,A -6332,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,pK(OH),12.49,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 6-(4-acetylaminophenylazo)-4-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6332,,A -6335,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(C)c2)C1.[Br-],pK1,7.86,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6335,,A -6336,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(C)cc2)C1.[Br-],pK1,7.91,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6336,,A -6337,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(OC)c2)C1.[Br-],pK1,7.71,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6337,,A -6338,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(OC)cc2)C1.[Br-],pK1,7.98,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6338,,A -6341,O=C1c2ccccc2C(=O)C1c1cccc2ccccc12,pK1,3.74,20,,O5,,S142,,,"1,3-Indandione, 2-(1-naphthyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6341,,A -6342,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1,pK1,3.74,20,,O5,,S142,,,"1,3-Indandione, 2-(2-naphthyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6342,,A -6343,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O,pK1(cation),2.11,,10% ethanol,O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6343,,A -6343,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O,pK2,6.28,,10% ethanol,O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6343,,A -6343,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O,pK3,10.21,,10% ethanol,O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6343,,A -6343,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O,pK4,11.7,,10% ethanol,O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6343,,A -6344,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O,pK1(cation),3.51,25,"C=0.00002, extrapolated to I=0 from values in LiCl solutions",O5,Approximate,N22,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6344,,A -6344,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O,pK2,6.25,25,"C=0.00002, extrapolated to I=0 from values in LiCl solutions",O5,Approximate,N22,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6344,,A -6345,O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1,pK1,3.11,,,O,,L43,,,"2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)]methylene-","['OPSIN_name1', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Aurin; Rosolic acid,serjeant,serjeant6345,,A -6345,O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1,pK2,8.62,,,O,,L43,,,"2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)]methylene-","['OPSIN_name1', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Aurin; Rosolic acid,serjeant,serjeant6345,,A -6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,pK1(protonated),2.26,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6356,,A -6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,pK2,6.06,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6356,,A -6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,pK3,9.95,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6356,,A -6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,pK4,11.6,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6356,,A -6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,pK1,1.33,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Phenol red,serjeant,serjeant6358,,A -6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,pK2,7.92,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Phenol red,serjeant,serjeant6358,,A -6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,pK1,1.03,,Conditions not stated,O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Phenol red,serjeant,serjeant6358,,A -6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,pK2,8.98,25,C=0.00002,O5,Approximate,S56,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Phenol red,serjeant,serjeant6358,,A -6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,pK2,7.66,25,"I=0.15(NaCl), mixed constant",O5,Approximate,S56,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Phenol red,serjeant,serjeant6358,,A -6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,pK3,7.57,37,"I=0.15(NaCl), mixed constant",O5,Approximate,S56,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Phenol red,serjeant,serjeant6358,,A -6360,O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O,pK1,4.89,25,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,L1a,,,"iminodiacetic acid, N-(9,10-dilydro-3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Alizarin fluorine blue,serjeant,serjeant6360,,A -6360,O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O,pK2,7.55,25,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,L1a,,,"iminodiacetic acid, N-(9,10-dilydro-3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Alizarin fluorine blue,serjeant,serjeant6360,,A -6360,O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O,pK3,10.43,25,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,L1a,,,"iminodiacetic acid, N-(9,10-dilydro-3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Alizarin fluorine blue,serjeant,serjeant6360,,A -6360,O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O,pK4,11.19,25,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,L1a,,,"iminodiacetic acid, N-(9,10-dilydro-3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Alizarin fluorine blue,serjeant,serjeant6360,,A -6361,N#CC1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1,pK1,5.80,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F30",,,"3-Pyrrolidinecarbonitrile, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6361,,A -6362,O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1,pK1,3.09,20,In 4% ethanol,E3bg,Uncertain,F30,,,"3-Pyrrolidinecarboxylic acid, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6362,,A -6363,NC(=O)C1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1,pK(NH),7.51,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F30",,,"3-Pyrrolidinecarboxamide, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6363,,A -6364,CCCCC1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O,pK1,3.2,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-butyl-1-(4-nitrophenyl)-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6364,,A -6366,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,pK1,4.5,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Phenylbutazone,serjeant,serjeant6366,,A -6367,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,pK1,4.7,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6367,,A -6368,CC(O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,pK1,4.0,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-(3-hydroxybutyl)-1,2-diphenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6368,,A -6369,CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O,pK1,3.30,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(1-benzylimidazol-4-yl)methyl-4,7,10-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6369,,A -6369,CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O,pK2,6.37,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(1-benzylimidazol-4-yl)methyl-4,7,10-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6369,,A -6370,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,pK2,3.62,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2,6-dibromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Bromophenol blue,serjeant,serjeant6370,,A -6372,O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21,pK1,1.51,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Bromophenol red,serjeant,serjeant6372,,A -6372,O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21,pK2,6.89,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Bromophenol red,serjeant,serjeant6372,,A -6373,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,pK3,1.48,20,"C=0.0001, I=0.1, mixed constants",O5,Very uncertain,B33,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(quinolin-8-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6373,,A -6373,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,pK4(OH),11.49,20,"C=0.0001, I=0.1, mixed constants",O5,Very uncertain,B33,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(quinolin-8-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6373,,A -6374,CCc1nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)ns1,pK1,7.70,,,O,,K60a,,,"benzenesulfonamide, N-(5-ethyl-1,2,4-thiadiazol-3-yl)-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6374,,A -6376,CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C)cc3)c(O)c12,pK(OH),10.43,25,"I=0.1(KNO3), mixed constant",O5,Approximate,E29,,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-5-hydroxy-6-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6376,,A -6377,CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1.[I-],pK(NH+),3.8,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium iodide, 3-ethyl-6-(2-(8-hydroxy-5-quinolyl)vinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6377,,A -6377,CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1.[I-],pK(OH),7.9,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium iodide, 3-ethyl-6-(2-(8-hydroxy-5-quinolyl)vinyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6377,,A -6380,O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12,pK1,5.32,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6380,,A -6381,CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O,pK1,5.7,20,Titration of Na-salt below c.m.c,E3bg,Uncertain,N43,,,Dehydroabietic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6381,,A -6382,CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1,pK1,6.4,20,Titration of Na-salt below c.m.c,E3bg,Uncertain,N43,,,Abietic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6382,,A -6382,CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1,pK1,5.27,,Titration of Na-salt below c.m.c,,,S119,,,Abietic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6382,,A -6383,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21,pK3,7.3,23,"I=0.1(KNO3), mixed constants",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-3-(4-sulfophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6383,,A -6383,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21,pK4,~12.4,23 (assumed),"I=0.1(KNO3), mixed constants",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-3-(4-sulfophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6383,,A -6384,O=P(O)(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1,pK1,0.74,20+2,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Di-(2-naphthyl) hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6384,,A -6386,CCOC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1,pK2,11.1,,,O5,,M108,,,"2-Naphthoic acid, 4-(4-ethoxycarbonylphenylazo)-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6386,,A -6388,CCN(CC)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1,pK1,5.75,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-diethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6388,,A -6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,pK2,6.2,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,Erichrome Black A,serjeant,serjeant6394,,A -6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,pK3,13.0,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,Erichrome Black A,serjeant,serjeant6394,,A -6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,pK2,6.22,25,"C=0.000002, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,Erichrome Black A,serjeant,serjeant6394,,A -6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,pK3,13.10,25 (assumed),C=0.0000025 in (CH3)4NOH,O7,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2.0,Erichrome Black A,serjeant,serjeant6394,,A -6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,pK2,6.2,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,CI Mordant Black 3; Erichrome Black B,serjeant,serjeant6395,,A -6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,pK3,12.5,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,CI Mordant Black 3; Erichrome Black B,serjeant,serjeant6395,,A -6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,pK2,6.5,25,"C=0.00004, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,CI Mordant Black 3; Erichrome Black B,serjeant,serjeant6395,,A -6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,pK3,12.81,25 (assumed),"C=0.00004, by extrapolation from values in dioxan/water mixtures",O7,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,CI Mordant Black 3; Erichrome Black B,serjeant,serjeant6395,,A -6397,O=S(=O)(O)c1cc(O)c2c(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(O)cc4c3O)cc(S(=O)(=O)O)cc2c1,pK3,2.39,20,I=0.2(KCl),O5,Uncertain,A3,,,"2,7-Naphthalenedisulfonic acid, 4,6-dihydroxy-3-(8-hydroxy-3,6-disulfonaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6397,,A -6397,O=S(=O)(O)c1cc(O)c2c(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(O)cc4c3O)cc(S(=O)(=O)O)cc2c1,pK4,4.43,20,I=0.2(KCl),O5,Uncertain,A3,,,"2,7-Naphthalenedisulfonic acid, 4,6-dihydroxy-3-(8-hydroxy-3,6-disulfonaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6397,,A -6397,O=S(=O)(O)c1cc(O)c2c(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(O)cc4c3O)cc(S(=O)(=O)O)cc2c1,pK5,5.71,20,I=0.2(KCl),O5,Uncertain,A3,,,"2,7-Naphthalenedisulfonic acid, 4,6-dihydroxy-3-(8-hydroxy-3,6-disulfonaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6397,,A -6397,O=S(=O)(O)c1cc(O)c2c(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(O)cc4c3O)cc(S(=O)(=O)O)cc2c1,pK6,7.01,20,I=0.2(KCl),O5,Uncertain,A3,,,"2,7-Naphthalenedisulfonic acid, 4,6-dihydroxy-3-(8-hydroxy-3,6-disulfonaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6397,,A -6397,O=S(=O)(O)c1cc(O)c2c(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(O)cc4c3O)cc(S(=O)(=O)O)cc2c1,pK7,10.88,20,I=0.2(KCl),O5,Uncertain,A3,,,"2,7-Naphthalenedisulfonic acid, 4,6-dihydroxy-3-(8-hydroxy-3,6-disulfonaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6397,,A -6399,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1,pK(OH),10.41,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-6-(4-acetylaminophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6399,,A -6403,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,pK1,1.56,,Conditions not stated,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Cresol red,serjeant,serjeant6403,,A -6403,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,pK2,8.18,,Conditions not stated,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Cresol red,serjeant,serjeant6403,,A -6403,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,pK1,1.05,,Conditions not stated,O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Cresol red,serjeant,serjeant6403,,A -6406,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(CN2CCOCC2)c1O,pK1,3.75,31.5,"C=0.008, I=0.2",E3bg,Approximate,K31,,,"1,2-Benzenediol, 3,4,6-tris(morpholinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6406,,A -6406,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(CN2CCOCC2)c1O,pK2,5.80,31.5,"C=0.008, I=0.2",E3bg,Approximate,K31,,,"1,2-Benzenediol, 3,4,6-tris(morpholinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6406,,A -6406,Oc1c(CN2CCOCC2)cc(CN2CCOCC2)c(CN2CCOCC2)c1O,pK3,7.90,31.5,"C=0.008, I=0.2",E3bg,Approximate,K31,,,"1,2-Benzenediol, 3,4,6-tris(morpholinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6406,,A -6407,Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,pK2,4.51,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methylphenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Bromocresol green,serjeant,serjeant6407,,A -6408,Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O,pK1,-0.78,not_stated,"In aq. Hcl, Ho scale",O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-6-methylphenol) S,S-dioxide","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Bromocresol purple,serjeant,serjeant6408,,A -6408,Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O,pK1,-2.15,not_stated (assumed),"In aq. H2SO4, Ho scale",O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-6-methylphenol) S,S-dioxide","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4.0,Bromocresol purple,serjeant,serjeant6408,,A -6409,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1,pK1,7.15,,,O,,K60a,,,"benzenesulfonamide, N-(4,6-dimethylpyrimidin-2-yl)-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6409,,A -6412,CCCCC1C(=O)N(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O,pK1,2.7,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1,2-bis-(4-mesylphenyl)-4-butyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6412,,A -6415,Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12,pK1,8.0,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(4-hydroxy-3-biphenylylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6415,,A -6415,Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12,pK2,11.8,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(4-hydroxy-3-biphenylylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6415,,A -6418,CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1,pK1,4.5,25,,E3bg,Uncertain,F35a,,,"Benzyl 4-(N-acetyl-2,6-dimethylanilino)piperazine-1-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6418,,A -6419,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK3,2.79,,,E,,D66,,,"3,6,9,12,15-Pentaazaheptadecanedioic acid, 3,6,9,12,15-pentakis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,TPHA,serjeant,serjeant6419,,A -6419,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK4,3.82,,,E,,D66,,,"3,6,9,12,15-Pentaazaheptadecanedioic acid, 3,6,9,12,15-pentakis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,TPHA,serjeant,serjeant6419,,A -6419,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK5,5.56,,,E,,D66,,,"3,6,9,12,15-Pentaazaheptadecanedioic acid, 3,6,9,12,15-pentakis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,TPHA,serjeant,serjeant6419,,A -6419,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK6,8.85,,,E,,D66,,,"3,6,9,12,15-Pentaazaheptadecanedioic acid, 3,6,9,12,15-pentakis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,TPHA,serjeant,serjeant6419,,A -6419,O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,pK7,9.95,,,E,,D66,,,"3,6,9,12,15-Pentaazaheptadecanedioic acid, 3,6,9,12,15-pentakis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2.0,TPHA,serjeant,serjeant6419,,A -6420,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,pK1,2.55,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-hydroxy-3,5-dinitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Picramine S,serjeant,serjeant6420,,A -6420,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,pK2,10.2,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-hydroxy-3,5-dinitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Picramine S,serjeant,serjeant6420,,A -6421,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc([N+](=O)[O-])c4)c(O)c3c2O)c1,pK(OH),8.44,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6421,,A -6421,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc([N+](=O)[O-])c4)c(O)c3c2O)c1,pK(OH),13.72,not_stated (assumed),,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6421,,A -6422,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1,pK3,8.1,not_stated,"C=0.00002, mixed constant",O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6422,,A -6422,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1,pK4,13.47,not_stated (assumed),"C=0.00002, mixed constant",O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6422,,A -6422,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1,pK3,8.00,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6422,,A -6423,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,pK1,2.19,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-3,5-dinitrophenylazo)-6-(3-sulfophenylazo)-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Picramine M,serjeant,serjeant6423,,A -6423,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,pK2,8.9,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-3,5-dinitrophenylazo)-6-(3-sulfophenylazo)-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3.0,Picramine M,serjeant,serjeant6423,,A -6424,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,pK(OH),8.89,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6424,,A -6424,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,pK(OH),13.67,not_stated (assumed),,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6424,,A -6425,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,pK3(OH),8.5,not_stated,"C=0.00002, mixed constant",O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6425,,A -6425,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,pK3,8.50,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6425,,A -6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,pK1,-1.1,not_stated,Ho scale,O6,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6426,,A -6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,pK2,-1.1,not_stated,Ho scale,O6,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6426,,A -6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,pK3,0.58,not_stated (assumed),concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6426,,A -6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,pK4,0.81,not_stated (assumed),concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6426,,A -6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,pK5,8.76,not_stated (assumed),"I=, concentration constant",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6426,,A -6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,pK6,14.5,not_stated (assumed),concentration constant,O7,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6426,,A -6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,pK5,8.94,not_stated,concentration constant,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6426,,A -6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,pK6,14.34,not_stated (assumed),concentration constant,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6426,,A -6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,pK5,9.10,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6426,,A -6427,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccccc1,pK(OH),10.32,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-hydroxyphenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6427,,A -6430,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,pK(OH),9.6,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6430,,A -6430,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,pK(OH),14.17,not_stated (assumed),,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6430,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK1,-2.0,not_stated,Ho scale,O6,Uncertain,B167,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK2,0.3,not_stated,Ho scale,O6,Uncertain,B167,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK3,0.9,not_stated,Ho scale,O6,Uncertain,B167,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK8,14.5,not_stated (assumed),I=0.2(NaNO3),O7,Uncertain,B167,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK1,-0.3,not_stated,Ho scale,O6,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK2,-0.3,not_stated,Ho scale,O6,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK3,0.6,not_stated (assumed),concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK4,0.8,not_stated (assumed),concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK5,2.4,not_stated (assumed),"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK6,2.8,not_stated (assumed),"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK7,11.61,not_stated (assumed),concentration constants,O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6432,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3S(=O)(=O)O)c(O)c2c1O,pK8,14.4,not_stated (assumed),concentration constants,O7,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Sulfonaza III,serjeant,serjeant6432,,A -6433,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,pK(OH),9.50,not_stated,"C=0.00002, mixed constant",O5,Uncertain,P34,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6433,,A -6433,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,pK(OH),13.95,not_stated (assumed),"C=0.00002, mixed constant",O7,Uncertain,P34,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6433,,A -6433,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,pK(OH),9.50,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6433,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK1,-3.6,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK2,-2.5,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK3,-0.5,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK4,0.5,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK5,1.3,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK6,2.5,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK7,7.1,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK8,9.7,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK9,11.9,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6435,O=S(=O)(O)c1cc(Cl)cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O,pK10,14.5,25,I=0.2(KNO3),O,Uncertain,B166,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-chloro-6-hydroxy-5-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chlorosulphopheno S,serjeant,serjeant6435,,A -6436,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,pK1,2.02,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Picramine arsenazo,serjeant,serjeant6436,,A -6436,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,pK2,12.0,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,Picramine arsenazo,serjeant,serjeant6436,,A -6437,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1,pK3,6.64,,Conditions not stated,O5,Uncertain,B158,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Monoarsenazo III,serjeant,serjeant6437,,A -6437,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1,pK4,8.39,,Conditions not stated,O5,Uncertain,B158,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Monoarsenazo III,serjeant,serjeant6437,,A -6437,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1,pK5,12.46,,Conditions not stated,O5,Uncertain,B158,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Monoarsenazo III,serjeant,serjeant6437,,A -6438,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,pK1,-2.0,25,I=0.2(KNO3),"O5, O6",Uncertain,B165,,- Ho values used for pk1 and pk2,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Phosphonazo III,serjeant,serjeant6438,,A -6438,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,pK2,-0.4,25,I=0.2(KNO3),"O5, O6",Uncertain,B165,,- Ho values used for pk1 and pk2,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Phosphonazo III,serjeant,serjeant6438,,A -6438,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,pK3,0.3,25,I=0.2(KNO3),"O5, O6",Uncertain,B165,,- Ho values used for pk1 and pk2,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Phosphonazo III,serjeant,serjeant6438,,A -6438,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,pK4,0.6,25,I=0.2(KNO3),"O5, O6",Uncertain,B165,,- Ho values used for pk1 and pk2,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Phosphonazo III,serjeant,serjeant6438,,A -6438,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3P(=O)(O)O)c(O)c2c1O,pK5,1.7,25,I=0.2(KNO3),"O5, O6",Uncertain,B165,,- Ho values used for pk1 and pk2,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Phosphonazo III,serjeant,serjeant6438,,A -6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,pK1,-2.7,not_stated,Ho scale,O6,Uncertain,B160,,"- Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Arsenoazo III,serjeant,serjeant6439,,A -6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,pK2,-2.7,not_stated,Ho scale,O6,Uncertain,B160,,"- Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Arsenoazo III,serjeant,serjeant6439,,A -6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,pK3,0.6,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,"- Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Arsenoazo III,serjeant,serjeant6439,,A -6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,pK4,0.8,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,"- Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Arsenoazo III,serjeant,serjeant6439,,A -6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,pK5,1.6,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,"- Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Arsenoazo III,serjeant,serjeant6439,,A -6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,pK6,3.4,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,"- Concentration constants. -Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Arsenoazo III,serjeant,serjeant6439,,A -6440,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK1,-1.1,not_stated,Ho scale,O6,Uncertain,B160,,"- Concentration constants -Other values in B165","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6440,,A -6440,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK2,-1.1,not_stated,Ho scale,O6,Uncertain,B160,,"- Concentration constants -Other values in B165","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6440,,A -6440,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK3,0.6,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,"- Concentration constants -Other values in B165","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6440,,A -6440,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK4,0.8,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,"- Concentration constants -Other values in B165","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6440,,A -6440,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK5,1.5,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,"- Concentration constants -Other values in B165","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6440,,A -6440,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK6,2.5,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,"- Concentration constants -Other values in B165","2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6440,,A -6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK1,-2,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6441,,A -6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK2,-0.4,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6441,,A -6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK3,0.3,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6441,,A -6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,pK4,0.6,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6441,,A -6445,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,pK2,3.1,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Radiochrome blue B,serjeant,serjeant6445,,A -6445,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,pK3,5.0,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Radiochrome blue B,serjeant,serjeant6445,,A -6445,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,pK4,12.4,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Radiochrome blue B,serjeant,serjeant6445,,A -6446,Cc1cc(C(=CC2C=CC(=O)C(C(=O)O)=C2)c2c(Cl)cccc2Cl)cc(C(=O)O)c1O,pK2,3.2,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichlorophenyl)methylene]methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane pure pale blue B,serjeant,serjeant6446,,A -6446,Cc1cc(C(=CC2C=CC(=O)C(C(=O)O)=C2)c2c(Cl)cccc2Cl)cc(C(=O)O)c1O,pK3,4.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichlorophenyl)methylene]methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane pure pale blue B,serjeant,serjeant6446,,A -6446,Cc1cc(C(=CC2C=CC(=O)C(C(=O)O)=C2)c2c(Cl)cccc2Cl)cc(C(=O)O)c1O,pK4,12.4,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichlorophenyl)methylene]methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane pure pale blue B,serjeant,serjeant6446,,A -6447,O=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,pK1,2.0,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1-(4-hydroxyphenyl)-2-phenyl-4-phenylacetyl-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6447,,A -6452,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,pK1,2.79,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-hydroxy-3,5-dinitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,Picramine K,serjeant,serjeant6452,,A -6452,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,pK2,8.8,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-hydroxy-3,5-dinitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,Picramine K,serjeant,serjeant6452,,A -6453,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,pK(OH),11.03,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6453,,A -6453,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,pK(OH),14.54,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6453,,A -6454,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,pK(OH),9.8,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6454,,A -6454,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,pK(OH),14.38,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6454,,A -6455,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O,pK(OH),9.91,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6455,,A -6455,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O,pK(OH),14.25,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6455,,A -6455,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O,pK(OH),10.45,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6455,,A -6457,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,pK(OH),10.30,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6457,,A -6457,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,pK(OH),10.19,,Conditions not stated,O5,Uncertain,P37,,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6457,,A -6457,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,pK(OH),15.15,,Conditions not stated,O7,Uncertain,P37,,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6457,,A -6458,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O,pK(OH),10.43,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6458,,A -6458,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O,pK(OH),14.33,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6458,,A -6458,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O,pK(OH),10.45,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6458,,A -6459,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)c2c1O,pK(OH),10.55,,Conditions not stated,O5,Uncertain,P37,,,"2-[1,8-dihydroxy-7-(4-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6459,,A -6459,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)c2c1O,pK(OH),14.36,,Conditions not stated,O7,Uncertain,P37,,,"2-[1,8-dihydroxy-7-(4-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6459,,A -6460,O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,pK1,3.9,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylthio)ethyl]-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6460,,A -6461,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,pK1,2.8,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4.0,,serjeant,serjeant6461,,A -6466,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C,pK1,5.15,20,C=0.001 to 0.005 (Micelle formation above C=0.005),E3bg,Uncertain,E12,,,Desoxycholic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6466,,A -6467,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,pK1,4.98,20,C=0.003 to 0.014 (Micelle formation above C=0.014),E3bg,Uncertain,E12,,,Cholic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3.0,,serjeant,serjeant6467,,A -6475,Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C(=O)O)c(O)c2c1O,pK(OH),11.17,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6475,,A -6475,Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C(=O)O)c(O)c2c1O,pK(OH),14.91,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6475,,A -6476,Cc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)c1,pK(OH),10.33,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6476,,A -6476,Cc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)c1,pK(OH),14.82,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6476,,A -6477,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,pK(OH),10.34,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6477,,A -6477,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,pK(OH),14.67,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6477,,A -6478,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,pK(OH),10.47,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methoxyphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6478,,A -6478,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,pK(OH),14.93,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methoxyphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6478,,A -6479,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1,pK(OH),9.15,,Conditions not stated,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6479,,A -6479,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1,pK(OH),14.34,,Conditions not stated,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6479,,A -6479,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1,pK(OH),9.15,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6479,,A -6480,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(OC)cc4)c(O)c3c2O)cc1,pK(OH),9.44,,Conditions not stated,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methoxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6480,,A -6480,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(OC)cc4)c(O)c3c2O)cc1,pK(OH),14.55,,Conditions not stated,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methoxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6480,,A -6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,pK1,-0.5,not_stated,Ho scale,O6,Uncertain,B160,,- Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6481,,A -6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,pK2,-0.5,not_stated,Ho scale,O6,Uncertain,B160,,- Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6481,,A -6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,pK3,0.6,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,- Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6481,,A -6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,pK4,0.8,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,- Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6481,,A -6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,pK5,2.5,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,- Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6481,,A -6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,pK6,2.9,not_stated (assumed),Ho scale,E3bg,Uncertain,B160,,- Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6481,,A -6483,Cc1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(C)c(Cl)c(P(=O)(O)O)c4)c(O)c3c2O)cc(P(=O)(O)O)c1Cl,pK1,-1.9,25,I=0.2(KNO3),"O5, O6, O7",Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-3-methyl-5-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Methylchlorophosphonoazo III,serjeant,serjeant6483,,A -6483,Cc1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(C)c(Cl)c(P(=O)(O)O)c4)c(O)c3c2O)cc(P(=O)(O)O)c1Cl,pK2,-0.4,25,I=0.2(KNO3),"O5, O6, O7",Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-3-methyl-5-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Methylchlorophosphonoazo III,serjeant,serjeant6483,,A -6483,Cc1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(C)c(Cl)c(P(=O)(O)O)c4)c(O)c3c2O)cc(P(=O)(O)O)c1Cl,pK3,0.3,25,I=0.2(KNO3),"O5, O6, O7",Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-3-methyl-5-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Methylchlorophosphonoazo III,serjeant,serjeant6483,,A -6483,Cc1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(C)c(Cl)c(P(=O)(O)O)c4)c(O)c3c2O)cc(P(=O)(O)O)c1Cl,pK4,0.6,25,I=0.2(KNO3),"O5, O6, O7",Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-3-methyl-5-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Methylchlorophosphonoazo III,serjeant,serjeant6483,,A -6483,Cc1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc(C)c(Cl)c(P(=O)(O)O)c4)c(O)c3c2O)cc(P(=O)(O)O)c1Cl,pK5,1.6,25,I=0.2(KNO3),"O5, O6, O7",Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-chloro-3-methyl-5-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2.0,Methylchlorophosphonoazo III,serjeant,serjeant6483,,A -6484,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,pK2,3.0,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane violet B,serjeant,serjeant6484,,A -6484,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,pK3,5.2,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane violet B,serjeant,serjeant6484,,A -6484,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,pK4,12.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane violet B,serjeant,serjeant6484,,A -6486,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,pK1,8.39,20,I=0.1 (NaNO3),E3bg,Approximate,S49,,,"3,9,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Deferoxamine,serjeant,serjeant6486,,A -6486,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,pK2,9.03,20,I=0.1 (NaNO3),E3bg,Approximate,S49,,,"3,9,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Deferoxamine,serjeant,serjeant6486,,A -6486,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,pK3,9.70,20,I=0.1 (NaNO3),E3bg,Approximate,S49,,,"3,9,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Deferoxamine,serjeant,serjeant6486,,A -6486,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,pK4,>11,20,I=0.1 (NaNO3),E3bg,Approximate,S49,,,"3,9,14,20,25-Pentaazatriacontane-2,10,13,21,24-pentone, 30-amino-3,14,25-trihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7.0,Deferoxamine,serjeant,serjeant6486,,A -6488,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,pK2,2.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane violet 5,serjeant,serjeant6488,,A -6488,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,pK3,5.2,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane violet 5,serjeant,serjeant6488,,A -6488,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,pK4,12.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane violet 5,serjeant,serjeant6488,,A -6489,O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,pK3,5.79,14,I=0.1 (NaNO3),O5,Approximate,R44,,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-[2-hydroxy-3-(2-hydroxynaphth-1-ylazo)-5-sulfophenylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,Alizarin acid black,serjeant,serjeant6489,,A -6489,O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,pK4,12.80,14,I=0.1 (NaNO3),O5,Approximate,R44,,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-[2-hydroxy-3-(2-hydroxynaphth-1-ylazo)-5-sulfophenylazo]-","['OPSIN_name1', 'chemaxon_name1']",2.0,Alizarin acid black,serjeant,serjeant6489,,A -6489a,O=S(=O)(O)c1cc(N=Nc2ccc(O)c(O)c2)ccc1C=Cc1ccc(N=Nc2ccc(O)c(O)c2)cc1S(=O)(=O)O,pK3,6.43,,"(Stilbazo) is diammonium salt -C=0.001",O5,,A14,,,"2,2'-Stilbenedisulfonic acid, 4,4'-bis-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6489a,,A -6489a,O=S(=O)(O)c1cc(N=Nc2ccc(O)c(O)c2)ccc1C=Cc1ccc(N=Nc2ccc(O)c(O)c2)cc1S(=O)(=O)O,pK4,7.34,,"(Stilbazo) is diammonium salt -C=0.001",O5,,A14,,,"2,2'-Stilbenedisulfonic acid, 4,4'-bis-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6489a,,A -6489a,O=S(=O)(O)c1cc(N=Nc2ccc(O)c(O)c2)ccc1C=Cc1ccc(N=Nc2ccc(O)c(O)c2)cc1S(=O)(=O)O,pK5,9.44,,"(Stilbazo) is diammonium salt -C=0.001",O5,,A14,,,"2,2'-Stilbenedisulfonic acid, 4,4'-bis-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6489a,,A -6489a,O=S(=O)(O)c1cc(N=Nc2ccc(O)c(O)c2)ccc1C=Cc1ccc(N=Nc2ccc(O)c(O)c2)cc1S(=O)(=O)O,pK6,10.56,,"(Stilbazo) is diammonium salt -C=0.001",O5,,A14,,,"2,2'-Stilbenedisulfonic acid, 4,4'-bis-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6489a,,A -6490,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)C=C(C(=O)O)C1=O,pK4,2.6,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2-hydroxy-3,6-disulfonaphth-1-yl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane blue R,serjeant,serjeant6490,,A -6490,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)C=C(C(=O)O)C1=O,pK5,4.8,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2-hydroxy-3,6-disulfonaphth-1-yl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane blue R,serjeant,serjeant6490,,A -6490,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)C=C(C(=O)O)C1=O,pK6,12.6,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2-hydroxy-3,6-disulfonaphth-1-yl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2.0,Chromoxane blue R,serjeant,serjeant6490,,A -6492,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,pK1,8.65,20,I=0.1(NaNO3),E3bg,Approximate,A57,,,Desferri-ferrioxamin,"['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Nocardamin,serjeant,serjeant6492,,A -6492,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,pK2,9.42,20,I=0.1(NaNO3),E3bg,Approximate,A57,,,Desferri-ferrioxamin,"['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Nocardamin,serjeant,serjeant6492,,A -6492,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,pK3,9.89,20,I=0.1(NaNO3),E3bg,Approximate,A57,,,Desferri-ferrioxamin,"['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Nocardamin,serjeant,serjeant6492,,A -6494,Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br,pK1,-0.66,not_stated,C=0.00016,E3d,Very uncertain,G60,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-chromo-6-isopropyl-3-methylphenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Bromothymol blue,serjeant,serjeant6494,,A -6494,Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br,pK2,6.99,,C=0.00016,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-chromo-6-isopropyl-3-methylphenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Bromothymol blue,serjeant,serjeant6494,,A -6497,O=C1c2ccccc2C(=O)C1c1ccc(C2C(=O)c3ccccc3C2=O)c2ccccc12,pK1,3.68,20+0.5,,O5,,S14,,,"2,2'-(1,4-Naphthalenediyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6497,,A -6499,O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1,pK1,4.11,20+0.5,,O5,,S142,,,"2,2'-(4,4'-Biphenyldiyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6499,,A -6499,O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1,pK2,4.54,20+0.5,,O5,,S142,,,"2,2'-(4,4'-Biphenyldiyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2.0,,serjeant,serjeant6499,,A -6501,Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O,pK1,-1.74,,(H2SO4-KNO3),O6,Uncertain,R17,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Xylenol Orange,serjeant,serjeant6501,,A -6501,Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O,pK2,-1.09,,(H2SO4-KNO3),O6,Uncertain,R17,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Xylenol Orange,serjeant,serjeant6501,,A -6501,Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O,pK3,2.58,,I=0.2(KNO3),E3bg,Uncertain,R17,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Xylenol Orange,serjeant,serjeant6501,,A -6501,Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O,pK4,3.23,,I=0.2(KNO3),E3bg,Uncertain,R17,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Xylenol Orange,serjeant,serjeant6501,,A -6501,Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)O)CC(=O)O)c1O,pK5,6.46,,I=0.2(KNO3),E3bg,Uncertain,R17,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3.0,Xylenol Orange,serjeant,serjeant6501,,A -6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],pK1,3.0,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2.0,Methylthymol blue,serjeant,serjeant6505,,A -6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],pK2,3.3,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2.0,Methylthymol blue,serjeant,serjeant6505,,A -6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],pK3,3.8,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2.0,Methylthymol blue,serjeant,serjeant6505,,A -6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],pK4,7.4,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2.0,Methylthymol blue,serjeant,serjeant6505,,A diff --git a/iupac_high-confidence_v1_0.xlsx b/iupac_high-confidence_v1_0.xlsx deleted file mode 100644 index 4dd45f7..0000000 Binary files a/iupac_high-confidence_v1_0.xlsx and /dev/null differ diff --git a/iupac_high-confidence_v2_0.csv b/iupac_high-confidence_v2_0.csv new file mode 100644 index 0000000..8cd9c81 --- /dev/null +++ b/iupac_high-confidence_v2_0.csv @@ -0,0 +1,24963 @@ +unique_ID,SMILES,InChI,pka_type,pka_value,T,remarks,method,assessment,ref,ref_remarks,entry_remarks,original_IUPAC_names,name_contributors,num_name_contributors,original_IUPAC_nicknames,source,pressure,acidity_label,original_T,solvent +perrin1,CC(=N)N,"InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)",pKaH1,12.4,25,"C=0.04, f+/- taken equal f+/-(KCl)",E3bh,Uncertain,S29,,,"methane, amidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1,CC(=N)N,"InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)",pKaH1,12.1,22.5,"C=0.04, f+/- taken equal f+/-(KCl)",O5,Uncertain,G1,,,"methane, amidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22.5+2.5, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.657,25,I=0.03 to 1.5,E1b,Reliable,H31,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,11.496,0,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,11.13,10,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.787,20,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.466,30,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.161,40,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,9.876,50,I=0.05 to 0.2,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.62,25,"(m), K=0.7, I=0.0006 to 0.02","C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.92,25,at 1000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,1000 (atm),B,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.59,25,at 2000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,2000 (atm),B,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.33,25,at 3000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,3000 (atm),B,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,9.97,45,(m),"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,3.04,45,at 1000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,1000 (atm),B,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.7,45,at 2000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,2000 (atm),B,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKb,2.43,45,at 3000 atm,"C1, R1b",Approximate,B146,Thermodynamic quantities are derived from the results," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,3000 (atm),B,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.75,18,C=0.04,E3bg,Approximate,B103,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,11.56,0,"(c) K <= 2.0, I=0.005 to 0.01",C2,Approximate,S61,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.68,25,"(c) K <= 2.0, I=0.005 to 0.01",C2,Approximate,S61,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.67,25,"(c) K <= 2.0, I=0.005 to 0.01",E1ch,Approximate,K2,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2,CN,"InChI=1S/CH5N/c1-2/h2H2,1H3",pKaH1,10.58,25,C=0.02,E3dg,Approximate,D24,," Other measurements: refs. B72, C20, H16, M56, N28, P10","methane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,7.95,25,I=0.01,E3bg,Approximate,D11,," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,7.93,24.3,I=0.007,E3ah,Approximate,Z2,," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH2,-1.78,<25,I=0.007,O6,Uncertain,G30,," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH3,-6.1,<25,I=0.007,O6,Uncertain,G30,," Other measurements: C19, L34","methane, C-amino-C-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin4,NCC(=O)NN,"InChI=1S/C2H7N3O/c3-1-2(6)5-4/h1,3-4H2,(H,5,6)",pKaH1,7.69,25,I=0.05 to 0.2 “mixed” constants,E3bg,Approximate,L47,,,"methane, C-amino-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin4,NCC(=O)NN,"InChI=1S/C2H7N3O/c3-1-2(6)5-4/h1,3-4H2,(H,5,6)",pKaH2,2.38,25,I=0.05 to 0.2 “mixed” constants,E3bg,Approximate,L47,,,"methane, C-amino-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin5,N#CCN,"InChI=1S/C2H4N2/c3-1-2-4/h1,3H2",pKaH1,5.34,25,C=0.01,E3bg,Approximate,S75,,,"methane, aminocyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin5,N#CCN,"InChI=1S/C2H4N2/c3-1-2-4/h1,3H2",pKaH1,5.3,29,I~0.04,E3bg,Uncertain,S60,,,"methane, aminocyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin6,CCOC(OCC)[SiH2]CN,"InChI=1S/C6H17NO2Si/c1-3-8-6(9-4-2)10-5-7/h6H,3-5,7,10H2,1-2H3",pKb,4.8,25,,E3bg,Uncertain,N28,,,"methane, amino(diethoxymethylsilyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., +perrin7,CCO[Si](C)(C)CN,"InChI=1S/C5H15NOSi/c1-4-7-8(2,3)5-6/h4-6H2,1-3H3",pKb,3.82,25,,E3bg,Uncertain,N28,,,"methane, amino(ethoxydimethylsilyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., +perrin8,CON,"InChI=1S/CH5NO/c1-3-2/h2H2,1H3",pKaH1,4.6,25,"C=0.0025, I=0.05 to 0.3","E3bg, R4",Approximate,B70,, Other measurement: V17,"methane, O-aminohydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin9,CCO[Si](CN)(OCC)OCC,"InChI=1S/C7H19NO3Si/c1-4-9-12(7-8,10-5-2)11-6-3/h4-8H2,1-3H3",pKb,5.57,25,,E3bg,Uncertain,N28,,,"methane, amino(triethoxysilyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., +perrin10,C[Si](C)(C)CN,"InChI=1S/C4H13NSi/c1-6(2,3)4-5/h4-5H2,1-3H3",pKaH1,10.96,25,I<0.06,E3ag,Approximate,S62,,,"methane, aminotrimethylsilyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin10,C[Si](C)(C)CN,"InChI=1S/C4H13NSi/c1-6(2,3)4-5/h4-5H2,1-3H3",pKb,3.07,25,I<0.06,E3bg,Uncertain,N28,,,"methane, aminotrimethylsilyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,room_temp., +perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-0.63,25,Rate of acid hydrolysis,Kin,Approximate,K14,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-0.57,20,Rate of acid hydrolysis,O6,Approximate,K14,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, +perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-0.45,19,Rate of acid hydrolysis,Kin,Uncertain,E29,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-0.45,50,Rate of acid hydrolysis,Kin,Uncertain,E29,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,0.37,25,Rate of acid hydrolysis,O6,Uncertain,G30,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH2,-1.4,25,Rate of acid hydrolysis,O6,Uncertain,G30,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin11,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKa1,15.1,25,Rate of acid hydrolysis,,,B89,," For pK of N-substituted formamides and acetamides in glacial acetic acid at 20 deg. C, see ref. H63. + - Other measurements: L66, S59","methane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin12,CNCC(N)=O,"InChI=1S/C3H8N2O/c1-5-2-3(4)6/h5H,2H2,1H3,(H2,4,6)",pKaH1,8.31,25,C=0.01,E3bg,Approximate,D10,,,"methane, C-carbamoyl-C-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin13,CN(C)Cl,InChI=1S/C2H6ClN/c1-4(2)3/h1-2H3,pKaH1,0.46,25,"I=0.04 to 0.7, f_BH taken equal to f_HN(CH3)3",O5,Approximate,W13,,,"methane, N-chloro-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin14,CC#N,InChI=1S/C2H3N/c1-2-3/h1H3,pKaH1,-4.3,,"In HClO4, glacial acetic solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"methane, cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic +perrin15,N#CCNCC#N,"InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2",pKaH1,0.2,25,,O6,Uncertain,S75,,,"methane, cyanocyanomethylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin16,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKaH1,2.34,20,,E3b,Uncertain,A21,,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin16,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKa1,11.17,20,,E3b,Uncertain,A21,,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin17,CN(C)CC#N,"InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3",pKaH1,4.2,29,I=0.03 to 0.05,E3bg,Uncertain,S60,,,"methane, N-cyanomethylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin17,CN(C)CC#N,"InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3",pKaH1,4.1,,I=0.03 to 0.05,,Uncertain,M26,,,"methane, N-cyanomethylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.355,0,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.128,10,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.907,20,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.692,30,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.477,40,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.27,50,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.752,25,"(m), I=0.1 to 1.5",E1b,Reliable,H31,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.81,25,I<0.012,E1cg,Reliable,M15,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.98,18,C=0.04,E3bg,Approximate,B103,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.36,0,(c) K<=2.0,C2,Approximate,S61,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.81,25,I=0.001 to 0.002,C2,Approximate,S61,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKb,4.2,25,(m),"C1, R1b",Approximate,H18,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKb,3.74,25,1000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,1000 (atm),B,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKb,3.36,25,2000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,2000 (atm),B,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKb,3.04,25,3000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,3000 (atm),B,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.784,20,I=0.004,E3dg,Approximate,S27,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.389,20,"I=0.004, in 99.6% D2O, deuterium gas electrode",E3d,Approximate,S27,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,D2O +perrin18,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.41,0,"""Mixed"" constant",E3dg,Uncertain,P10,," Other measurements: H16, H23, M56","methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin19,CC(=O)N(C)C,InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3,pKaH1,-0.19,<25,,O6,Uncertain,G30,,,"methane, dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin20,CNCC(=O)N(C)C,"InChI=1S/C5H12N2O/c1-6-4-5(8)7(2)3/h6H,4H2,1-3H3",pKaH1,8.82,25,C=0.01,E3bg,Approximate,D10,,,"methane, N,N-dimethylcarbamoyl-C-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin21,CC(=O)NN,"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",pKaH1,3.24,24,"I=0.05 to to 0.2, ""mixed"" constant",E3bg,Approximate,L47,,,"methane, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin22,CNO,"InChI=1S/CH5NO/c1-2-3/h2-3H,1H3",pKaH1,5.96,25,"C=0.0025, I=0.05 to 0.15","E3bg, R4",Approximate,B70,,,"methane, N-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin23,CN(C)O,"InChI=1S/C2H7NO/c1-3(2)4/h4H,1-2H3",pKaH1,5.2,25,"C=0.0025, I=0.05 to 0.25","E3bg, R4",Approximate,B70,,,"methane, N-hydroxy-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin24,CNOC,"InChI=1S/C2H7NO/c1-3-4-2/h3H,1-2H3",pKaH1,4.75,25,"C=0.0025, I=0.05 to 0.25","E3bg, R4",Approximate,B70,,,"methane, N-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin25,CON(C)C,InChI=1S/C3H9NO/c1-4(2)5-3/h1-3H3,pKaH1,3.65,25,"C=0.0025, I=0.05 to 0.26","E3bg, R4",Approximate,B70,,,"methane, N-methoxyamino-N-methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.553,0,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.229,10,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.922,20,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.63,30,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.352,40,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.088,50,(c) I=0.05 to 0.20,E2b,Reliable,E38,Thermodynamic quantities are derived from the results," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.732,25,"(m), I=0.03 to 1.5",E1b,Reliable,H31,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.14,18,C=0.04,E3bg,Approximate,B103,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.6,0,"(c), κ=2.0, I=0.005 to 0.01",C2,Approximate,S61,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,10.81,25,"(c), κ=2.0, I=0.005 to 0.01",C2,Approximate,S61,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKb,3.23,25,(m),"C1, R1b",Approximate,H18,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKb,2.79,25,1000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,1000 (atm),B,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKb,2.44,25,2000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,2000 (atm),B,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKb,2.12,25,3000 atm,"C1, R1b",Uncertain,H18,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,3000 (atm),B,, +perrin26,CNC,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",pKaH1,11.55,0,"""Mixed"" constant",E3dg,Uncertain,P10,," Other measurements: H16, M52, M56","methane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin27,CNCC(=O)NC,"InChI=1S/C4H10N2O/c1-5-3-4(7)6-2/h5H,3H2,1-2H3,(H,6,7)",pKaH1,8.24,25,C=0.01,E3bg,Approximate,D10,,,"methane, C-methylamino-(N-methyl)carbamoyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin28,CNC(C)=O,"InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)",pKaH2,-3.7,<25,,O6,Uncertain,G30,,,"methane, methylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin28,CNC(C)=O,"InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)",pKaH1,-0.46,<25,,O6,Uncertain,G30,,,"methane, methylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin29,CC(N)=S,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-1.76,25,,O6,Uncertain,R34,,,"methane, thiocarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., +perrin30,C[Si](C)(C)CN[Si](C)(C)C,"InChI=1S/C7H21NSi2/c1-9(2,3)7-8-10(4,5)6/h8H,7H2,1-6H3",pKaH1,11.4,25,I<0.004,E3ag,Approximate,S62,,,"methane, trimethylsilyl-N-trimethylsilylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin30,C[Si](C)(C)CN[Si](C)(C)C,"InChI=1S/C7H21NSi2/c1-9(2,3)7-8-10(4,5)6/h8H,7H2,1-6H3",pKb,3.4,25,I<0.004,E3bg,Uncertain,N28,,,"methane, trimethylsilyl-N-trimethylsilylamino-",['manual_inconsistent'],1,,perrin,,B,room_temp., +perrin31,CN(C)P(=O)(N(C)C)N(C)C,"InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3",pKaH1,<1.6,25,,E,,F8,,,Phosphoric trisdimethylamide,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin32,C[N+](C)(C)[O-],"InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3",pKaH1,4.6,20,C=0.002 to 0.2,O4,Uncertain,S77,,,Trimethylamine N-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin32,C[N+](C)(C)[O-],"InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3",pKaH1,4.65,20,C=0.002 to 0.2,E,,N31,,,Trimethylamine N-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin33,CC(=O)NCCN,"InChI=1S/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)",pKaH1,9.05,25,"I=0.1, ""mixed"" constant",E3dg,Approximate,M24,,,"ethane, 1-acetamido-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin33,CC(=O)NCCN,"InChI=1S/C4H10N2O/c1-4(7)6-3-2-5/h2-3,5H2,1H3,(H,6,7)",pKaH1,9.25,25,C=0.01,E3dg,Approximate,H4,,,"ethane, 1-acetamido-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin34,CCN(CC)CCC(C)=O,"InChI=1S/C8H17NO/c1-4-9(5-2)7-6-8(3)10/h4-7H2,1-3H3",pKaH1,9.04,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-acetyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin35,CC(=O)CCN(C)C,"InChI=1S/C6H13NO/c1-6(8)4-5-7(2)3/h4-5H2,1-3H3",pKaH1,8.37,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-acetyl-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.807,20,I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.158,40,I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.78,18,C=0.05,E3bg,Approximate,B103,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,11.61,0,(c) κ <= 2.0. I=0.005 to 0.008,C2,Approximate,S61,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.7,25,(c) κ <= 2.0. I=0.005 to 0.008,C2,Approximate,S61,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.79,20,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.67,25,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.4,35,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.14,45,"C=0.07, I=0.04 to 0.14","E3ah, R4",Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.75,25,C=0.01,E3dg,Approximate,G21,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.6,25,c I=0.02,E3dg,Approximate,D24,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin36,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,11.63,0,I not given,E3dg,Uncertain,P10,," Other measurements: A11, B135, C8, H16, M45, M52, R38","ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH1,10.2,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH2,9.26,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.88,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.94,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.59,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.62,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.33,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin37,NCCOCCN,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.28,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,4.01,10,I=0.002,E3bg,Uncertain,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10.22,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.2,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,3.7,20,I=0.002,E3bg,Uncertain,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.94,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.88,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.66,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.59,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,3.58,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.4,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.29,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,3.46,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.94,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g",Approximate,P59,, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.13,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g",Approximate,P59,, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin38,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,4.34,20,"I=0.1, C~0.001, “mixed” constants","E3b, R3g",Approximate,P59,, Other measurement: J15,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin39,NCCNC(=O)c1ccccc1,"InChI=1S/C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)",pKaH1,9.13,25,C=0.01,E3dg,Approximate,H4,,,"ethane, 1-amino-2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin40,NCCNCc1ccccc1,"InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2",pKaH1,9.41,25,"I=0.1 “mixed” constant. Ref standardized against buffers by E1ch, E3bg",E3bg,Approximate,F37,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin40,NCCNCc1ccccc1,"InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2",pKaH2,6.48,25,"I=0.1 “mixed” constant. Ref standardized against buffers by E1ch, E3bg",E3bg,Approximate,F37,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin40,NCCNCc1ccccc1,"InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2",pKaH1,9.8,20,"C=0.01, I=0.1(KCl), “mixed” constants",E3bg,Approximate,H59,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin40,NCCNCc1ccccc1,"InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2",pKaH2,6.7,20,"C=0.01, I=0.1(KCl), “mixed” constants",E3bg,Approximate,H59,,,"ethane, 1-amino-2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,10.45,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.55,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.28,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,9.91,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,7.71,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,10.29,20,"I=0.1, ""mixed"" constant",E3b,Approximate,A4,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.59,20,"I=0.1, ""mixed"" constant",E3b,Approximate,A4,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.56,20,"I=0.1, ""mixed"" constant",E3b,Approximate,A4,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,10.44,15,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.77,15,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.74,15,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,10.13,25,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.44,25,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.42,25,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH1,9.85,35,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH2,9.12,35,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin41,NCCNCC(N)N,"InChI=1S/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2",pKaH3,8.11,35,"C=0.005, I=0.1, ""mixed"" constant",E3bg,Approximate,M53,,,"ethane, 1-amino-2-(2,2'-bisaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin42,NCCBr,"InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2",pKaH1,8.49,24,Neutral molecule cyclizes rapidly,E3ag,Uncertain,G19,," Other measurements: F34, F35","ethane, 1-amino-2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin43,CCCCNCCN,"InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3",pKaH1,10.93,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin43,CCCCNCCN,"InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3",pKaH2,8.11,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin43,CCCCNCCN,"InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3",pKaH1,10.3,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin43,CCCCNCCN,"InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3",pKaH2,7.53,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin44,CC(N)C(N)=O,"InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)",pKaH1,8.02,,"I=0.2, “mixed” constant",E3bg,Uncertain,C19,,,"ethane, 1-amino-1-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin45,N#CCCN,"InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2",pKaH1,7.7,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin46,CCN(CC)CCN,"InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3",pKaH1,10.02,25,"I=0.25, ""mixed"" constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin46,CCN(CC)CCN,"InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3",pKaH2,7.07,25,"I=0.25, ""mixed"" constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin47,CN(C)CCN,"InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3",pKaH1,9.53,25,"I=0.25, “mixed” constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin47,CN(C)CCN,"InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3",pKaH2,6.63,25,"I=0.25, “mixed” constant",E3bg,Approximate,I11,,,"ethane, 1-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin48,CN(C)N=C(N)C(F)(F)F,"InChI=1S/C4H8F3N3/c1-10(2)9-3(8)4(5,6)7/h1-2H3,(H2,8,9)",pKb,10.03,,,,Uncertain,B131,,,"ethane, 1-amino-1-dimethylhydrazono-2-trifluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, +perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH1,10.08,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, +perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH2,9.14,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, +perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH1,9.74,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, +perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH2,8.81,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, +perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH1,9.46,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, +perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH2,8.54,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, +perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH1,9.18,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, +perrin49,NCCOCCSCCN,InChI=1S/C6H16N2OS/c7-1-3-9-4-6-10-5-2-8/h1-8H2,pKaH2,8.24,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1-(2-amino)ethoxy-2-(2-amino)ethylthio-",['manual_no_smiles'],1,,perrin,,AH,, +perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH1,11.11,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH2,8.16,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH1,10.56,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH2,7.63,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B21,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH1,10.36,25,"I=1.3, ""mixed"" constant",E3bh,Approximate,K9,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin50,CCNCCN,"InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3",pKaH2,7.42,25,"I=1.3, ""mixed"" constant",E3bh,Approximate,K9,,,"ethane, 1-amino-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH1,9.92,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH2,9.08,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH3,7.87,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH4,4.25,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH5,2.65,25,,"E3bg, R3f",Approximate,J14,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH1,9.9,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH2,9.51,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH3,8.22,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH4,4.94,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin51,NCCNCCNCC(N)CCN,"InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2",pKaH5,3.17,15,"I=0.15 to, ""mixed"" constant","E3bg, R3g",Approximate,J17,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)-aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin52,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.72,20,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin52,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.2,20,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin52,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.87,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin52,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.54,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"ethane, 1-amino-2-furfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.51,25,"(c), I=0.015 f_H+ taken equal to f+/-(HCl)",E3bg,Approximate,D6,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,10.3064,0,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,10.1341,5,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.9654,10,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.8037,15,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.6467,20,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.498,25,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.3485,30,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.2082,35,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.0702,40,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,8.9401,45,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,8.813,50,"(m), I=0.007 to 0.08","E1ch, R4",Reliable,B32,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.5,25,(m) κ=0.5,"C1, K1c",Reliable,S50,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.5,22,I=0.01,E3ah,Approximate,H16,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.4,27,I=0.01,E3ah,Approximate,H16,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.97,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.66,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.36,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.11,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.49,23,I<=0.01,E3bg,Approximate,G20,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.58,20,I=0.002 to 0.04,E3bh,Approximate,A62,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin53,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.45,25,I=0.002 to 0.04,E3bg,Approximate,G23,," Other measurements: B135, H5, S48, G23","ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin54,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH1,9.82,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin54,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH2,6.83,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin55,CC(O)CNCCN,"InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3",pKaH1,9.86,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin55,CC(O)CNCCN,"InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3",pKaH2,6.94,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(2-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin56,NCCNCCCO,"InChI=1S/C5H14N2O/c6-2-4-7-3-1-5-8/h7-8H,1-6H2",pKaH1,9.67,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(3-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin56,NCCNCCCO,"InChI=1S/C5H14N2O/c6-2-4-7-3-1-5-8/h7-8H,1-6H2",pKaH2,6.78,25,"I=1.3, ""mixed"" constants","E3bh, R3f",Approximate,K9,,,"ethane, 1-amino-2-(3-hydroxypropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin57,CC(C)NCCN,"InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3",pKaH1,11.15,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin57,CC(C)NCCN,"InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3",pKaH2,8.3,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin57,CC(C)NCCN,"InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3",pKaH1,10.62,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin57,CC(C)NCCN,"InChI=1S/C5H14N2/c1-5(2)7-4-3-6/h5,7H,3-4,6H2,1-2H3",pKaH2,7.7,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.35,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKa1,10.81,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.35,23,"I=0.06, ""mixed"" constant",O5,Approximate,B52,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.27,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,F9,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKa1,10.53,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,F9,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.05,20,I=0.01,E3dg,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.35,20,"I=0.1, ""mixed"" constant",O5,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.2,30,"I=0.1, ""mixed"" constant",O5,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin58,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.05,40,"I=0.1, ""mixed"" constant",O5,Uncertain,D3,,,"ethane, 1-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin59,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.89,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,ther measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin59,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.61,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,ther measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin59,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.28,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,ther measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin59,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.03,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,ther measurements: B135,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.44,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,7.13,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.15,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,6.86,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,9.9,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,6.63,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,9.61,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,6.38,40,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.83,0,"I=0.65, “mixed” constant",E3bg,Approximate,B21,, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,8,0,"I=0.65, “mixed” constant",E3bg,Approximate,B21,, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.4,25,"I=0.65, “mixed” constant",E3bg,Approximate,B21,, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin60,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,7.56,25,"I=0.65, “mixed” constant",E3bg,Approximate,B21,, Other measurement: K9,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin61,Cc1ccc(CNCCN)cc1,"InChI=1S/C10H16N2/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2-5,12H,6-8,11H2,1H3",pKaH1,9.41,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-(p-methyl)benzylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin61,Cc1ccc(CNCCN)cc1,"InChI=1S/C10H16N2/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2-5,12H,6-8,11H2,1H3",pKaH2,6.51,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-(p-methyl)benzylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.8,10,I=0.002,E3bg,Approximate,M5,, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.49,20,I=0.002,E3bg,Approximate,M5,, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.18,30,I=0.002,E3bg,Approximate,M5,, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,8.89,40,I=0.002,E3bg,Approximate,H40,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin62,CSCCN,"InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.56,20,I=0.15,E3bg,Approximate,H40,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin63,NCCNc1ccccc1,"InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",pKaH1,9.44,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin63,NCCNc1ccccc1,"InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",pKaH2,6.59,25,"I=0.1, “mixed” constants. Ref standardized against buffers by E1ch",E3bg,Approximate,F37,,,"ethane, 1-amino-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin64,CCCNCCN,"InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3",pKaH1,11.04,0,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin64,CCCNCCN,"InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3",pKaH2,8.24,0,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin64,CCCNCCN,"InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3",pKaH1,10.34,25,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin64,CCCNCCN,"InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3",pKaH2,7.54,25,"I=0.65, “mixed” constants",E3bg,Approximate,B21,,,"ethane, 1-amino-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin65,NCC(Cl)(Cl)Cl,"InChI=1S/C2H4Cl3N/c3-2(4,5)1-6/h1,6H2",pKaH1,5.47,20,,,,N17,,,"ethane, 1-amino-2,2,2-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin66,NCC(F)(F)F,"InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2",pKb,8.3,not_stated,C=0.004,E3bg,Uncertain,H44,,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin67,C[Si](C)(C)CCN,"InChI=1S/C5H15NSi/c1-7(2,3)5-4-6/h4-6H2,1-3H3",pKaH1,10.97,25,I<0.005,E3ag,Approximate,S62,,,"ethane, 1-amino-2-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin68,CCN(CC)CCC(=O)Cc1ccccc1,"InChI=1S/C14H21NO/c1-3-15(4-2)11-10-14(16)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3",pKaH1,9.4,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-benzylcarbonyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin69,CN(C)CCC(=O)Cc1ccccc1,"InChI=1S/C12H17NO/c1-13(2)9-8-12(14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3",pKaH1,8.3,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-benzylcarbonyl-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,10.14,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,9.16,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.88,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.87,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.57,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.6,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.3,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin70,NCCOCCOCCN,InChI=1S/C6H16N2O2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.35,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"ethane, 1,2-bis(2-amino)ethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.92,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.2,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,6.67,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.32,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.92,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.25,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,7,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.85,20,I=0.5,"E3bg, R3g",Approximate,S25,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.99,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.36,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,7.01,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.89,30,"I=0.4, “mixed” constants","E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.76,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.14,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,6.79,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), +perrin71,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.76,30,I=0.5,"E3bg, R3g",Approximate,J15,,,"ethane, 1,2-bis(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30 (assumed), +perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.93,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,9,10,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.62,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.69,20,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.31,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.43,30,I=0.002,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH1,9.03,40,,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin72,NCCSCCSCCN,InChI=1S/C6H16N2S2/c7-1-3-9-5-6-10-4-2-8/h1-8H2,pKaH2,8.08,40,,E3bg,Approximate,M5,Thermodynamic quantities are derived from the results, Other measurement: G34,"ethane, 1,2-bis(2-aminoethyl)thio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin73,CCN(CCCl)CCCl,"InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3",pKaH1,6.78,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin73,CCN(CCCl)CCCl,"InChI=1S/C6H13Cl2N/c1-2-9(5-3-7)6-4-8/h2-6H2,1H3",pKaH1,6.55,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin74,COCCN(CCCl)CCCl,"InChI=1S/C7H15Cl2NO/c1-11-7-6-10(4-2-8)5-3-9/h2-7H2,1H3",pKaH1,5.71,0,I=0.0015,E3bg,Approximate,C42,,,"ethane, 1-bis(2-chloroethyl)amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin74,COCCN(CCCl)CCCl,"InChI=1S/C7H15Cl2NO/c1-11-7-6-10(4-2-8)5-3-9/h2-7H2,1H3",pKaH1,5.45,25,I=0.0015,E3bg,Approximate,C42,,,"ethane, 1-bis(2-chloroethyl)amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin75,NCCN(CCN)CCN(CCN)CCN,InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2,pKaH1,10.2,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S32,,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin75,NCCN(CCN)CCN(CCN)CCN,InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2,pKaH2,9.7,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S32,,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin75,NCCN(CCN)CCN(CCN)CCN,InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2,pKaH3,9.14,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S32,,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin75,NCCN(CCN)CCN(CCN)CCN,InChI=1S/C10H28N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h1-14H2,pKaH4,8.56,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Approximate,S32,,,"ethane, 1,2-bis(di-2-aminoethylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin76,CCCCNCCNCCCC,"InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3",pKaH1,10.93,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin76,CCCCNCCNCCCC,"InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3",pKaH2,8.18,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin76,CCCCNCCNCCCC,"InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3",pKaH1,10.19,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin76,CCCCNCCNCCCC,"InChI=1S/C10H24N2/c1-3-5-7-11-9-10-12-8-6-4-2/h11-12H,3-10H2,1-2H3",pKaH2,7.46,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisbutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin77,CCN(CCC#N)CCC#N,"InChI=1S/C8H13N3/c1-2-11(7-3-5-9)8-4-6-10/h2-4,7-8H2,1H3",pKaH1,4.55,25,C=0.01,E3bg,Approximate,S75,,,"ethane, bis(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin78,CCN(CC#N)CC#N,"InChI=1S/C6H9N3/c1-2-9(5-3-7)6-4-8/h2,5-6H2,1H3",pKaH1,-0.6,25,,O6,Uncertain,S75,,,"ethane, bis(cyanomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH1,9.55,25,C=0.005,E3bg,Approximate,G8,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH2,6.18,25,C=0.005,E3bg,Uncertain,G8,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH1,9.52,25,C=0.01,E3bg,Approximate,G2,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH2,6.76,25,C=0.01,E3bg,Uncertain,G2,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH1,9.3,25,C=0.0004,E3bg,Uncertain,G3,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin79,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH2,6.65,25,C=0.0004,E3bg,Uncertain,G3,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin80,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",pKaH1,8.84,25,"C=0.01, I=0.5, “mixed” constants",E3bg,Approximate,H14,,,"ethane, 1,2-bis(di-2-hydroxypropylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin80,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",pKaH2,4.33,25,"C=0.01, I=0.5, “mixed” constants",E3bg,Approximate,H14,,,"ethane, 1,2-bis(di-2-hydroxypropylamino)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin81,CC(=O)OCCN,"InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3",pKaH1,8.6,25,"I=0.1, ""mixed"" constant",E3ag,Uncertain,P43,,,"ethane, 1-acetoxy-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., +perrin81,CC(=O)OCCN,"InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3",pKaH1,9.1,25,"I=0.1, ""mixed"" constant",E3ag,Uncertain,M25,,,"ethane, 1-acetoxy-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin82,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH1,9.1,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin82,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH2,5.7,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin82,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH1,8.97,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin82,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH2,5.85,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"ethane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin83,CN(C)CCN(C)CCN(C)CCN(C)C,"InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3",pKaH1,9.2,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin83,CN(C)CCN(C)CCN(C)CCN(C)C,"InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3",pKaH2,8.2,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin83,CN(C)CCN(C)CCN(C)CCN(C)C,"InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3",pKaH3,4.8,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin83,CN(C)CCN(C)CCN(C)CCN(C)C,"InChI=1S/C12H30N4/c1-13(2)7-9-15(5)11-12-16(6)10-8-14(3)4/h7-12H2,1-6H3",pKaH4,<=2,22,C=0.03,E3bg,Uncertain,R33,,,"ethane, 1,2-bis(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin84,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH1,11.06,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin84,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH2,8.53,0,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin84,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH1,10.46,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin84,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH2,7.7,25,"I=0.65, ""mixed"" constant",E3bg,Approximate,B23,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin85,c1coc(CNCCNCc2ccco2)c1,"InChI=1S/C12H16N2O2/c1-3-11(15-7-1)9-13-5-6-14-10-12-4-2-8-16-12/h1-4,7-8,13-14H,5-6,9-10H2",pKaH1,8.61,20,"C=0.01, I=0.1, ""mixed"" constants",E3ag,Approximate,H58,,,"ethane, 1,2-bisfurfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin85,c1coc(CNCCNCc2ccco2)c1,"InChI=1S/C12H16N2O2/c1-3-11(15-7-1)9-13-5-6-14-10-12-4-2-8-16-12/h1-4,7-8,13-14H,5-6,9-10H2",pKaH2,5.74,20,"C=0.01, I=0.1, ""mixed"" constants",E3ag,Approximate,H58,,,"ethane, 1,2-bisfurfurylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin86,NCC(=O)NCCNC(=O)CN,"InChI=1S/C6H14N4O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4,7-8H2,(H,9,11)(H,10,12)",pKaH1,8.35,25,"C=0.02, I=1, ""mixed"" constants",E3bg,Approximate,C18,,,"ethane, 1,2-bisglycylamido-",['manual_no_smiles'],1,,perrin,,AH,, +perrin86,NCC(=O)NCCNC(=O)CN,"InChI=1S/C6H14N4O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4,7-8H2,(H,9,11)(H,10,12)",pKaH2,7.63,25,"C=0.02, I=1, ""mixed"" constants",E3bg,Approximate,C18,,,"ethane, 1,2-bisglycylamido-",['manual_no_smiles'],1,,perrin,,AH,, +perrin87,CC(C)NCCNC(C)C,"InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3",pKaH1,11.12,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin87,CC(C)NCCNC(C)C,"InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3",pKaH2,8.26,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin87,CC(C)NCCNC(C)C,"InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3",pKaH1,10.4,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin87,CC(C)NCCNC(C)C,"InChI=1S/C8H20N2/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3",pKaH2,7.59,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,10.16,25,"I=0.25, ""mixed"" constants",E3bg,Approximate,I11,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,7.4,25,"I=0.25, ""mixed"" constants",E3bg,Approximate,I11,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,10.89,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,8.3,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,10.29,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin88,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,7.47,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin89,CCCNCCNCCC,"InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3",pKaH1,10.97,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin89,CCCNCCNCCC,"InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3",pKaH2,8.14,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin89,CCCNCCNCCC,"InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3",pKaH1,10.27,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin89,CCCNCCNCCC,"InChI=1S/C8H20N2/c1-3-5-9-7-8-10-6-4-2/h9-10H,3-8H2,1-2H3",pKaH2,7.53,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"ethane, 1,2-bispropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin90,CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,"InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3",pKaH1,8.64,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"ethane, 1-(p-bromobenzhydryloxy)-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin91,CCC(N)=O,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",pKaH1,-0.49,20,,O6,Approximate,K14,,,"ethane, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, +perrin92,ClCCN(CCCl)CCCl,InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2,pKaH1,4.64,0,I=0.001,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(bis-2-chloroethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin92,ClCCN(CCCl)CCCl,InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2,pKaH1,4.37,25,I=0.001,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(bis-2-chloroethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin93,CN(CCCl)CCCl,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",pKaH1,6.76,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(N-chloroethylmethyl)amino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin93,CN(CCCl)CCCl,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",pKaH1,6.43,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(N-chloroethylmethyl)amino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin93,CN(CCCl)CCCl,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",pKaH1,6.1,,Neutral molecule hydrolyses rapidly,Rapid O2,Uncertain,H21,,,"ethane, 1-chloro-2-(N-chloroethylmethyl)amino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin94,CCN(CC)CCCl,"InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3",pKaH1,9.16,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin94,CCN(CC)CCCl,"InChI=1S/C6H14ClN/c1-3-8(4-2)6-5-7/h3-6H2,1-2H3",pKaH1,8.8,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin95,CCN(Cl)CC,"InChI=1S/C4H10ClN/c1-3-6(5)4-2/h3-4H2,1-2H3",pKaH1,1.02,25,"I=0.02 to 0.2, f_HB+ taken equal f for HN(CH3)3+",O5,Approximate,W13,,,"ethane, N-chloro-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin96,OCCCNCCCl,"InChI=1S/C5H12ClNO/c6-2-4-7-3-1-5-8/h7-8H,1-5H2",pKaH1,7.81,0,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin96,OCCCNCCCl,"InChI=1S/C5H12ClNO/c6-2-4-7-3-1-5-8/h7-8H,1-5H2",pKaH1,7.48,25,I=0.0025,E3bg,Approximate,C42,,,"ethane, 1-chloro-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin97,N#CCCN(CCC#N)CCC#N,"InChI=1S/C9H12N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2",pKaH1,1.1,25,,O6,Uncertain,S75,,,"ethane, 1-cyano-2-(bis-2-cyanoethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin98,N#CCCNCCC#N,"InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2",pKaH1,5.26,25,C=0.01,E3bg,Approximate,S75,,,"ethane, 1-cyano-2-(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin98,N#CCCNCCC#N,"InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2",pKaH1,5.2,29,I=0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-(2-cyanoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin99,CCN(CC)CCC#N,"InChI=1S/C7H14N2/c1-3-9(4-2)7-5-6-8/h3-5,7H2,1-2H3",pKaH1,7.6,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin99,CCN(CC)CCC#N,"InChI=1S/C7H14N2/c1-3-9(4-2)7-5-6-8/h3-5,7H2,1-2H3",pKaH1,7.65,25,I=0.01,E3bg,Approximate,S75,,,"ethane, 1-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin100,CN(C)CCC#N,"InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3",pKaH1,7,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin101,CCN(C#N)CC,"InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3",pKaH1,-2,25,,O6,Uncertain,S75,,,"ethane, N-cyano-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin102,CC(C)NCCC#N,"InChI=1S/C6H12N2/c1-6(2)8-5-3-4-7/h6,8H,3,5H2,1-2H3",pKaH1,8,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, 1-cyano-2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin103,CCN(CC)CC#N,"InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3",pKaH1,4.55,25,C=0.01,E3bg,Approximate,S75,,,"ethane, N-cyanomethyl-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin103,CCN(CC)CC#N,"InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3",pKaH1,4.5,29,I~0.03 to 0.05,E3bg,Uncertain,S60,,,"ethane, N-cyanomethyl-N-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.712,0,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.564,0,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.383,10,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.266,10,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.075,20,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.985,20,I=0.10 to 0.25 (pK1) 0.07 to 0.30 (pK2),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.928,25,(Interpolated),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.848,25,(Interpolated),E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.784,30,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.718,30,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.51,40,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.463,40,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.252,50,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.221,50,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.005,60,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,5.99,60,"I=0.10 to 0.25 (pK1), 0.07 to 0.30 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.24,18,"I=0.05 (pk1), =0.013 to 0.029 (pK2)",E3bg,Approximate,B103,," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.03,18,"I=0.05 (pk1), =0.013 to 0.029 (pK2)",E3bg,Approximate,B103,," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.39,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.28,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.09,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.81,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.79,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.53,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.5,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.87,25,C=0.005,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.8,25,C=0.005,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.73,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.98,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,10.18,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin104,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.47,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: K9, R33, C8, N32, W9, W10, B71, S31, J10, B73, C49","ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKaH1,2.98,25,"C=0.005, I~0.006",E3bg,Approximate,P8,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKaH1,2.95,20,C=0.03,E3bg,Approximate,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKa1,11.37,20,C=0.03,E3bg,Uncertain,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKaH1,2.96,20,"C=0.0001, I=0.1",O1,Approximate,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin105,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKa1,11.31,20,"C=0.0001, I=0.1",O1,Uncertain,W19,,,"ethane, 1,2-diamino-1,2-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.48,0,"""Mixed"" constant",E3dg,Uncertain,P10,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.01,18,I=0.011 to 0.019,E3bg,Approximate,B103,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.43,0,(c) κ <= 2.0,C2,Approximate,S61,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.75,25,I=0.003 to 0.005,C2,Approximate,S61,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.78,20,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.67,25,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.45,35,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.21,45,"C=0.04, I=0.01 to 0.14",E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin106,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.8,25,I=0.005,E3b,Uncertain,G2,," Other measurements: A2, H16, A11, H23, R38","ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin107,CCOC(CN(CC)CC)N(CC)CC,"InChI=1S/C12H28N2O/c1-6-13(7-2)11-12(15-10-5)14(8-3)9-4/h12H,6-11H2,1-5H3",pKaH1,10.11,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-diethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin107,CCOC(CN(CC)CC)N(CC)CC,"InChI=1S/C12H28N2O/c1-6-13(7-2)11-12(15-10-5)14(8-3)9-4/h12H,6-11H2,1-5H3",pKaH2,8.61,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-diethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin108,CCN(CC)CCOCCN(C)C,"InChI=1S/C10H24N2O/c1-5-12(6-2)8-10-13-9-7-11(3)4/h5-10H2,1-4H3",pKaH1,10.17,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"Ethane, 1-diethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin108,CCN(CC)CCOCCN(C)C,"InChI=1S/C10H24N2O/c1-5-12(6-2)8-10-13-9-7-11(3)4/h5-10H2,1-4H3",pKaH2,8.38,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"Ethane, 1-diethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin109,CCN(CC)CCC(=O)C(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO/c1-3-21(4-2)16-15-19(22)20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,20H,3-4,15-16H2,1-2H3",pKaH1,9.55,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-diethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin110,CCN(C)CCOCCN(CC)CC,"InChI=1S/C11H26N2O/c1-5-12(4)8-10-14-11-9-13(6-2)7-3/h5-11H2,1-4H3",pKaH1,10.12,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-ethylmethylaminoethoxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin110,CCN(C)CCOCCN(CC)CC,"InChI=1S/C11H26N2O/c1-5-12(4)8-10-14-11-9-13(6-2)7-3/h5-11H2,1-4H3",pKaH2,8.46,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-diethylamino-2-ethylmethylaminoethoxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin111,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.87,20,C=0.05,E3bh,Approximate,A61,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin112,CCN(C)C,"InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3",pKaH1,10.16,20,,C,,H23,,,"ethane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin113,CN(C)CCOCCN(C)C,"InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3",pKaH1,9.77,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin113,CN(C)CCOCCN(C)C,"InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3",pKaH2,8.19,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-dimethylaminoethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin114,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH1,9.4,22,"C=0.03, ""mixed"" constants","E3bg, R3b",Uncertain,R33,,,"ethane, 1-dimethylamino-2-(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin114,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH2,8.4,22,"C=0.03, ""mixed"" constants","E3bg, R3b",Uncertain,R33,,,"ethane, 1-dimethylamino-2-(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin114,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH3,2.4,22,"C=0.03, ""mixed"" constants","E3bg, R3b",Uncertain,R33,,,"ethane, 1-dimethylamino-2-(2-dimethylamino)ethylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin115,CN(C)CCC(=O)C(c1ccccc1)c1ccccc1,"InChI=1S/C18H21NO/c1-19(2)14-13-17(20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3",pKaH1,8.71,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-dimethylamino-2-diphenylmethylcarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin116,CCN(CC)CCOCN(C)C,"InChI=1S/C9H22N2O/c1-5-11(6-2)7-8-12-9-10(3)4/h5-9H2,1-4H3",pKaH1,9.62,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-ethylmethylaminoethoxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin116,CCN(CC)CCOCN(C)C,"InChI=1S/C9H22N2O/c1-5-11(6-2)7-8-12-9-10(3)4/h5-9H2,1-4H3",pKaH2,7.94,20,"C=0.0025, as hydrochloride",E3bg,Approximate,F3,,,"ethane, 1-dimethylamino-2-ethylmethylaminoethoxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin117,CN(C)CCO,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",pKaH1,9.31,20,C=0.05,E3bh,Approximate,A61,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin118,CNCCOC(c1ccccc1)c1ccccc1,"InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3",pKaH1,9.67,0,"I=0.6, ""mixed"" constant",E3bg,Approximate,A64,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin118,CNCCOC(c1ccccc1)c1ccccc1,"InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3",pKaH1,9.12,25,"I=0.6, ""mixed"" constant",E3bg,Approximate,A64,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin118,CNCCOC(c1ccccc1)c1ccccc1,"InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3",pKaH1,9,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin118,CNCCOC(c1ccccc1)c1ccccc1,"InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3",pKaH1,8.98,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"ethane, 1-diphenylmethoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.09,20,(c) I=0.05 to 40,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.489,40,(c) I=0.05 to 40,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.35,18,C=0.04,E3bg,Approximate,B103,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.88,0,"(c) κ<=2.0, I=0.006 to 0.008",C2,Approximate,S61,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.04,25,"(c) κ<=2.0, I=0.006 to 0.008",C2,Approximate,S61,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.98,25,I=0.01,E3bh,Approximate,H16,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.11,20,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.98,25,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.76,35,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.5,45,C=0.04,E3ah,Approximate,F40,Thermodynamic quantities are derived from the results," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.88,0,C=0.04,E3dg,Uncertain,P10,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin119,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.16,25,C=0.01,E3dg,,G21,," Other measurements: C8, A11, H16, R38","ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin120,CCN(C)CC,"InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3",pKaH1,10.46,20,,C,,H23,,,"ethane, N-ethyl-N-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,8.2906,0,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,8.1734,5,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,8.0674,10,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.9632,15,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.8611,20,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.7624,25,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.6661,30,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.5707,35,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.4773,40,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.3875,45,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.2992,50,"(m) I=0.004 to 0.1. +From ref and extrapolation to m=0",E1ch,Reliable,B73,Thermodynamic quantities are derived from the results, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.87,20,"(m), I=0.005 to 0.1 +From ref and extrapolation to m=0",E1ch,,B34,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.77,25,"(m), I=0.005 to 0.1 +From ref and extrapolation to m=0",E1ch,,B34,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.68,30,"(m), I=0.005 to 0.1 +From ref and extrapolation to m=0",E1ch,,B34,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.82,22,I=0.01,E3ah,Approximate,H16,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.75,26,I=0.01,E3ah,Approximate,H16,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin121,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.82,20,I=0.002 to 0.04,E3bh,Approximate,A62,, pK = 2.524 + 1563/T (T in K); t=10 to 50 deg. (ref: W12),"ethane, 1-hydroxy-2-(2,2'-bishydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.92,23,I=0.01,E3dh,Approximate,H16,, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.97,20,I=0.002 to 0.04,E3bh,Approximate,A62,, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.55,0,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.404,5,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.268,10,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.133,15,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.005,20,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.883,25,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.759,30,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.632,35,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.518,40,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.406,45,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.297,50,"(m), I=0.009 to 0.1","E1ch, R4",Reliable,B88,Thermodynamic quantities are derived from the results, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin122,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.96,25,"(m), I=0.009 to 0.1",,,C28,, pK = 18.082 – 561.2/T-0.02427T (T in K) t=5–55 deg. C,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.52,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.31,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.13,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,7.87,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin123,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.3,,C=0.005 to 0.1,O2,Uncertain,H21,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKaH1,<1,20,(c),E3bg,,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.89,20,(c),E3bg,Approximate,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.837,5,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.832,10,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.831,15,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.833,20,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.838,25,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.845,30,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.853,35,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.865,40,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.879,45,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.891,50,"(m), I=0.008 to 0.1","E1ch, R4",Reliable,C37,Thermodynamic quantities are derived from the results,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin124,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.33,25,"I=0.03, fH+ taken = f+/-(HCl)",E3bg,Approximate,D6,,,2-Aminoethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin125,NCCOS(=O)(=O)O,"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)",pKaH1,9.135,25,"I=0.014, fH+ taken=f+/-(HCl)",E3bg,Reliable,D6,,,2-Aminoethyl hydrogen sulphate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin126,NCCSCCO,"InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2",pKaH1,9.71,10,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"amino-2'-hydroxy-diethyl, sulphide-",['manual_no_smiles'],1,,perrin,,AH,, +perrin126,NCCSCCO,"InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2",pKaH1,9.41,20,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"amino-2'-hydroxy-diethyl, sulphide-",['manual_no_smiles'],1,,perrin,,AH,, +perrin126,NCCSCCO,"InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2",pKaH1,9.12,30,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"amino-2'-hydroxy-diethyl, sulphide-",['manual_no_smiles'],1,,perrin,,AH,, +perrin126,NCCSCCO,"InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2",pKaH1,8.85,40,I=0.002,E3bg,Approximate,L59,Thermodynamic quantities are derived from the results,,"amino-2'-hydroxy-diethyl, sulphide-",['manual_no_smiles'],1,,perrin,,AH,, +perrin127,NCCSSCCN,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,pKaH1,9.16,20,I=0.15,E3bg,Uncertain,H38,,,Bis(2-aminoethyl)disulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin127,NCCSSCCN,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,pKaH2,8.82,20,I=0.15,E3bg,Uncertain,H38,,,Bis(2-aminoethyl)disulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin128,CN(C)C(CSCC(N(C)C)N(C)C)N(C)C,"InChI=1S/C12H30N4S/c1-13(2)11(14(3)4)9-17-10-12(15(5)6)16(7)8/h11-12H,9-10H2,1-8H3",pKaH1,9.1,22,C=0.03,"E3bg, R3b",Uncertain,R33,,,Bisdimethylaminoethyl sulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin128,CN(C)C(CSCC(N(C)C)N(C)C)N(C)C,"InChI=1S/C12H30N4S/c1-13(2)11(14(3)4)9-17-10-12(15(5)6)16(7)8/h11-12H,9-10H2,1-8H3",pKaH2,8,22,C=0.03,"E3bg, R3b",Uncertain,R33,,,Bisdimethylaminoethyl sulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin129,NCCSSCCN,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,pKaH1,9.58,30,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl, disulphide-",['manual_no_smiles'],1,,perrin,,AH,, +perrin129,NCCSSCCN,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,pKaH2,8.82,30,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl, disulphide-",['manual_no_smiles'],1,,perrin,,AH,, +perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH1,10.65,0,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, +perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH2,9.81,0,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, +perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.64,30,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, +perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.84,30,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, +perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH1,9.11,50,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, +perrin130,NCCSCCN,InChI=1S/C4H12N2S/c5-1-3-7-4-2-6/h1-6H2,pKaH2,8.28,50,"I=1, “mixed” constants",E3bg,Uncertain,G34,,,"2,2'-Diaminodiethyl sulphide",['manual_no_smiles'],1,,perrin,,AH,, +perrin131,C[N+]([O-])(CCCl)CCCl,"InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3",pKaH1,3.23,37,,,,A79,,,Methylbis(2-chloroethyl)amine N-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin133,CC[N+]([O-])(CC)CC,"InChI=1S/C6H15NO/c1-4-7(8,5-2)6-3/h4-6H2,1-3H3",pKaH1,5.13,20,,E,,N31,,,Triethylamine N-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin134,CC(=O)NCC(C)C,"InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)",pKaH1,0.01,<25,,O6,Uncertain,G30,,,"propane, 1-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin134,CC(=O)NCC(C)C,"InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8)",pKaH2,-1.98,<25,,O6,Uncertain,G30,,,"propane, 1-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin135,CC(=O)NC(C)(C)C,"InChI=1S/C6H13NO/c1-5(8)7-6(2,3)4/h1-4H3,(H,7,8)",pKaH1,0.32,<25,,O6,Uncertain,G30,,,"propane, 2-acetamido-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin136,CC(=O)CCCN(C)C,"InChI=1S/C7H15NO/c1-7(9)5-4-6-8(2)3/h4-6H2,1-3H3",pKaH1,9.07,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-acetyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin137,CC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C,"InChI=1S/C20H25NO/c1-16(15-21(3)4)20(17(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16H,15H2,1-4H3",pKaH1,9.53,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-acetyl-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.708,20,(c) I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.047,40,(c) I=0.05 to 0.2,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.69,25,C=0.01,E3ag,Approximate,S62,," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.65,23,C=0.01,E3bg,Approximate,G20,," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.75,25,C=0.01,E3dg,Approximate,G21,," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin138,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,11.58,0,I not given,E3dg,Uncertain,P10,," Other measurements: D24, H16, M11, R38","propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin139,CC(C)N,"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",pKaH1,11.54,0,I not given,E3dg,Uncertain,P10,,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin139,CC(C)N,"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",pKb,3.4,25,I not given,E3dg,Uncertain,N28,,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,room_temp., +perrin139,CC(C)N,"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",pKaH1,10.63,,No details,,Uncertain,H16,,,"propane, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH1,11.7,0,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH2,8.98,0,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH3,8.98,0,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH1,10.12,50,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH2,9.19,50,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin140,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH3,7.62,50,"I=1.0, ""mixed"" constant","E3bg, R3f",Approximate,H25,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin141,NCCCCNCCCN,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",pKaH1,10.1,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin141,NCCCCNCCCN,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",pKaH2,9.1,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin141,NCCCCNCCCN,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",pKaH3,6.5,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-amino-3-(3-aminopropylmethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin142,NCCCBr,"InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2",pKaH1,8.93,21,Neutral molecule cyclizes rapidly,Rapid E3ag,Uncertain,G19,,,"propane, 1-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin143,CC(C)(N)C#N,"InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3",pKaH1,5.3,29,"C between 0.05 and 0.1, “mixed” constant",E3bg,Uncertain,S60,,,"propane, 2-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.221,20,"(m) I=0.005 to 0.2 +From ref. and extrapolation to m=0",E3a,Reliable,B31,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.076,25,"(m) I=0.005 to 0.2 +From ref. and extrapolation to m=0",E3a,Reliable,B31,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.937,30,"(m) I=0.005 to 0.2 +From ref. and extrapolation to m=0",E3a,Reliable,B31,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.03,25,"(m) I=0.005 to 0.2 +From ref. and extrapolation to m=0",E3bg,Approximate,G23,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.1,30,"C=0.1, I=1, ""mixed"" constant",E3bg,Approximate,B138,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.85,0,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.6774,5,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.5164,10,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.3616,15,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.2138,20,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.0746,25,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.9344,30,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.8031,35,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.6772,40,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.5543,45,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.4365,50,(m) I=0.008 to 0.1,E1a,Reliable,B30,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.663,5,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.369,15,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.079,25,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.805,35,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.551,45,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin144,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.325,55,(m) I=0.008 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.6116,0,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.4328,5,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.2658,10,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.1049,15,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.9508,20,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.8013,25,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.6588,30,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.5193,35,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.3854,40,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.2569,45,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.1322,50,(m) I=0.015 to 0.1,"E1ch, R4",Reliable,H46,Thermodynamic quantities are derived from the results,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.79,25,(m) I=0.015 to 0.1,E,,E37,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.377,5,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.089,15,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.788,25,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.504,35,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.237,45,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,7.99,55,(m) I=0.015 to 0.1,,,D9,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.8,25,"I=0.028, fH+ taken = f+/-(HCl)",E3bg,Approximate,D6,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin145,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.76,25,"I=0.028, fH+ taken = f+/-(HCl)",E3bg,Approximate,G23,,,"propane, 2-amino-1,3-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.15,25,C~=0.03,E3ag,Approximate,S62,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.55,16,C=0.01,E3bg,Approximate,V12,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.4,17,C=0.01,E3dg,Approximate,G21,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.24,25,C=0.01,E3dg,Approximate,G21,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin146,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,10.16,20,C=0.01,E3d,Uncertain,H6,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin147,CN(C)N=C(N)C(F)(F)C(F)(F)F,"InChI=1S/C5H8F5N3/c1-13(2)12-3(11)4(6,7)5(8,9)10/h1-2H3,(H2,11,12)",pKb,10.14,,No details,,Uncertain,B131,,,"propane, 1-amino-1-dimethylhydrazono-2,2,3,3,3-pentafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,9.96,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,9.65,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,9.38,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,8.97,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,10.17,18,C=0.01,E3bg,Approximate,G20,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin148,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,9.85,25,C=0.07,E3bg,Approximate,D38,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin149,CC(N)CO,"InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3",pKaH1,9.43,25,,E3bg,Approximate,G23,,,"propane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin150,CC(C)(O)CN,"InChI=1S/C4H11NO/c1-4(2,6)3-5/h6H,3,5H2,1-2H3",pKaH1,9.25,25,"I=0.5, “mixed” constant",E3bg,Approximate,E2,,,"propane, 1-amino-2-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin151,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.72,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,G23,,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin151,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.65,25,"I=0.5, ""mixed"" constant",E3bg,Approximate,E2,,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin151,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.71,25,"I=0.1, ""mixed"" constant",E3bg,Uncertain,O5,,,"propane, 2-amino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin152,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.72,25,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin152,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.4,35,"C=0.0008 to, extrapolation from water, ethanol mixtures",E3ag,Approximate,B135,," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin152,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.43,25,No details,C2,Approximate,H52,," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin152,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.51,20,No details,,,H6,," Other measurements: D24, H16, T13","propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.79,16,C=0.01,E3bg,Approximate,V12,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.83,18,C=0.01,E3dg,Approximate,G21,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.68,25,C=0.01,E3dg,Approximate,G21,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,11.64,0,I not given,E3dg,Uncertain,P10,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.4,20,No details,,Uncertain,H6,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin153,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.45,,No details,,Uncertain,H16,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin154,NCCC(Cl)(Cl)Cl,"InChI=1S/C3H6Cl3N/c4-3(5,6)1-2-7/h1-2,7H2",pKaH1,9.65,20,,,,N17,,,"propane, 1-amino-3,3,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin155,NCCC(F)(F)F,"InChI=1S/C3H6F3N/c4-3(5,6)1-2-7/h1-2,7H2",pKaH1,5.3,,C=0.004,E3bg,Uncertain,H44,,,"propane, 1-amino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin156,C[Si](C)(C)CCCN,"InChI=1S/C6H17NSi/c1-8(2,3)6-4-5-7/h4-7H2,1-3H3",pKaH1,10.73,25,c- 0.005,E3ag,Approximate,S62,,,"propane, 1-amino-3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin157,CN(C)CCC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C24H25NO/c1-25(2)19-18-24(21-14-8-4-9-15-21,22-16-10-5-11-17-22)23(26)20-12-6-3-7-13-20/h3-17H,18-19H2,1-2H3",pKaH1,9.47,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-benzoyl-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin158,CCN(CC)CCC(C(=O)Cc1ccccc1)c1ccccc1,"InChI=1S/C21H27NO/c1-3-22(4-2)16-15-20(19-13-9-6-10-14-19)21(23)17-18-11-7-5-8-12-18/h5-14,20H,3-4,15-17H2,1-2H3",pKaH1,9.46,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-benzylcarbonyl-3-diethylamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin159,CN(C)CCC(C(=O)Cc1ccccc1)c1ccccc1,"InChI=1S/C19H23NO/c1-20(2)14-13-18(17-11-7-4-8-12-17)19(21)15-16-9-5-3-6-10-16/h3-12,18H,13-15H2,1-2H3",pKaH1,8.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-benzylcarbonyl-3-dimethylamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin160,CCCN(CCCl)CCCl,"InChI=1S/C7H15Cl2N/c1-2-5-10(6-3-8)7-4-9/h2-7H2,1H3",pKaH1,7,0,I=0.0025,E3bg,Approximate,C42,,,"propane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin160,CCCN(CCCl)CCCl,"InChI=1S/C7H15Cl2N/c1-2-5-10(6-3-8)7-4-9/h2-7H2,1H3",pKaH1,6.68,25,I=0.0025,E3bg,Approximate,C42,,,"propane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin161,CC(C)N(CCCl)CCCl,"InChI=1S/C7H15Cl2N/c1-7(2)10(5-3-8)6-4-9/h7H,3-6H2,1-2H3",pKaH1,7.28,0,I=0.0025,E3bg,Approximate,C42,,,"propane, 2-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin161,CC(C)N(CCCl)CCCl,"InChI=1S/C7H15Cl2N/c1-7(2)10(5-3-8)6-4-9/h7H,3-6H2,1-2H3",pKaH1,6.98,25,I=0.0025,E3bg,Approximate,C42,,,"propane, 2-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin162,CCN(CC)CCCN(CC)CC,"InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3",pKaH1,10.18,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin162,CCN(CC)CCCN(CC)CC,"InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3",pKaH2,8.2,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin162,CCN(CC)CCCN(CC)CC,"InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3",pKaH1,9.75,25,Equation for calculating pKs only approximate,E3b,Uncertain,G2,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin162,CCN(CC)CCCN(CC)CC,"InChI=1S/C11H26N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3",pKaH2,8.6,25,Equation for calculating pKs only approximate,E3b,Uncertain,G2,,,"propane, 1,3-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin163,CCN(CC)CC(O)CN(CC)CC,"InChI=1S/C11H26N2O/c1-5-12(6-2)9-11(14)10-13(7-3)8-4/h11,14H,5-10H2,1-4H3",pKaH1,9.8,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin163,CCN(CC)CC(O)CN(CC)CC,"InChI=1S/C11H26N2O/c1-5-12(6-2)9-11(14)10-13(7-3)8-4/h11,14H,5-10H2,1-4H3",pKaH2,7.74,25,C=0.005,E3bg,Approximate,G8,,,"propane, 1,3-bisdiethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin164,CC(CN(C)C)N(C)C,"InChI=1S/C7H18N2/c1-7(9(4)5)6-8(2)3/h7H,6H2,1-5H3",pKaH1,9.49,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"propane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin164,CC(CN(C)C)N(C)C,"InChI=1S/C7H18N2/c1-7(9(4)5)6-8(2)3/h7H,6H2,1-5H3",pKaH2,5.4,30,"C=0.01, I=0.5, ""mixed"" constants",E3bg,Approximate,S65,,,"propane, 1,2-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin165,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.8,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin165,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.7,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin166,CCCN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.9,,No details,,Uncertain,B81,,,"propane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin167,CC(O)CN(CCCN(C)C)CC(C)O,"InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3",pKaH1,9.2,,No details,,Uncertain,B81,,,"propane, 1-(bis-2-hydroxypropyl)amino-3-dimethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin167,CC(O)CN(CCCN(C)C)CC(C)O,"InChI=1S/C11H26N2O2/c1-10(14)8-13(9-11(2)15)7-5-6-12(3)4/h10-11,14-15H,5-9H2,1-4H3",pKaH2,6.5,,No details,,Uncertain,B81,,,"propane, 1-(bis-2-hydroxypropyl)amino-3-dimethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin168,CC(C)CN(CC(C)O)CC(C)O,"InChI=1S/C10H23NO2/c1-8(2)5-11(6-9(3)12)7-10(4)13/h8-10,12-13H,5-7H2,1-4H3",pKaH1,8.8,,No details,,Uncertain,B81,,,"propane, 1-(bis-2-hydroxypropyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin169,CC(O)CN(CC(C)O)C(C)(C)C,"InChI=1S/C10H23NO2/c1-8(12)6-11(7-9(2)13)10(3,4)5/h8-9,12-13H,6-7H2,1-5H3",pKaH1,9.4,,No details,,Uncertain,B81,,,"propane, 2-(bis-2-hydroxypropyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin170,CCCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C23H31NO/c1-5-6-17-22(25)23(18-19(2)24(3)4,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,19H,5-6,17-18H2,1-4H3",pKaH1,10.38,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-butylcarbonyl-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin171,CCCC(N)=O,"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)",pKaH1,-0.43,20,,O6,Approximate,K14,,,"propane, 1-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, +perrin172,CC(C)(C)CC(N)=O,"InChI=1S/C6H13NO/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H2,7,8)",pKaH1,-0.32,20,,O6,Approximate,K14,,,"propane, 1-carbamoyl-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, +perrin173,CC(C)C(N)=O,"InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)",pKaH1,-0.42,20,,O6,Approximate,K14,,,"propane, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, +perrin174,CC(C)(C)C(N)=O,"InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)",pKaH1,-0.28,20,,O6,Approximate,K14,,,"propane, 2-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, +perrin175,CCN(CC)CCC(C(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO2/c1-3-21(4-2)16-15-20(19(22)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3,(H,22,23)",pKaH1,10.59,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-carboxy-3-diethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin176,CC(CC(C(=O)O)(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C19H23NO2/c1-15(20(2)3)14-19(18(21)22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,14H2,1-3H3,(H,21,22)",pKaH1,10.88,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-carboxy-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin177,CCN(CC)CCCC#N,"InChI=1S/C8H16N2/c1-3-10(4-2)8-6-5-7-9/h3-6,8H2,1-2H3",pKaH1,9.29,25,C=0.01,E3bg,Approximate,S75,,,"propane, 1-cyano-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin178,CCN(CC)C(C)(C)C#N,"InChI=1S/C8H16N2/c1-5-10(6-2)8(3,4)7-9/h5-6H2,1-4H3",pKaH1,9.13,25,C=0.01,E3bg,Approximate,S75,,,"propane, 2-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin178,CCN(CC)C(C)(C)C#N,"InChI=1S/C8H16N2/c1-5-10(6-2)8(3,4)7-9/h5-6H2,1-4H3",pKaH1,7.7,Neutral molecule unstable,Rapid titration,,Uncertain,R10,,,"propane, 2-cyano-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin179,CCN(CC)CCC(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C20H24N2/c1-3-22(4-2)16-15-20(17-21,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14H,3-4,15-16H2,1-2H3",pKaH1,9.08,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-cyano-3-diethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin180,CN(C)CCC(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C18H20N2/c1-20(2)14-13-18(15-19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,13-14H2,1-2H3",pKaH1,8.26,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-cyano-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin181,CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C19H22N2/c1-16(14-21(2)3)19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3",pKaH1,7.85,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-cyano-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin181,CC(CN(C)C)C(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C19H22N2/c1-16(14-21(2)3)19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3",pKaH1,8.16,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-cyano-3-dimethylamino-2-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin182,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3",pKaH1,8.68,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-cyano-3-dimethylamino-3-methyl-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,10.76,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.81,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,10,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.13,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.97,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.1,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.83,30,"I=0.65, ""mixed"" constants",E3ag,Approximate,C8,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.07,30,"I=0.65, ""mixed"" constants",E3ag,Approximate,C8,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,10,25,"I=0.5, ""mixed"" constants",E3bg,Approximate,O2,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.05,25,"I=0.5, ""mixed"" constants",E3bg,Approximate,O2,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.82,25,"I=0.5, ""mixed"" constants",,,N9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin183,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,6.61,25,"I=0.5, ""mixed"" constants",,,N9,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.94,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,9.03,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.62,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.64,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.32,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.33,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,9.99,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.02,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.3,25,C=0.005,E3bg,Approximate,G8,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.29,25,C=0.005,E3bg,Approximate,G8,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.64,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.88,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,11.5,0,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,9.69,0,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,9.95,49,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.21,49,"I=0.15, ""mixed"" constants",E3bg,Approximate,C49,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.72,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,I14,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.98,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,I14,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.58,20,I=0.15,E3bg,Approximate,H38,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.94,20,I=0.15,E3bg,Approximate,H38,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,9.8,25,C=0.0004 formula for calculating pKs only approximate,E3b,Uncertain,G3,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin184,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.8,25,C=0.0004 formula for calculating pKs only approximate,E3b,Uncertain,G3,," Other measurements: H25, P44","propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin185,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH1,10.51,22,"C=0.04, I=1(KNO3), concentration constants",E3bg,Uncertain,S67,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+1, +perrin185,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH2,8.86,22,"C=0.04, I=1(KNO3), concentration constants",E3bg,Uncertain,S67,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+1, +perrin185,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH3,6.9,22,"C=0.04, I=1(KNO3), concentration constants",E3bg,Uncertain,S67,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+1, +perrin186,NC(CC(N)=NO)=NO,"InChI=1S/C3H8N4O2/c4-2(6-8)1-3(5)7-9/h8-9H,1H2,(H2,4,6)(H2,5,7)",pKaH1,4.73,25,"C=0.001, I~0.006",E3bg,Uncertain,P8,,,"propane, 1,3-diamino-1,3-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH1,11.22,0,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH2,9.07,0,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH1,10.22,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH2,8.18,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH1,9.65,50,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin187,CC(C)(CN)CN,"InChI=1S/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3",pKaH2,7.55,50,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"propane, 1,3-diamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.96,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,8.12,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.69,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.93,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.42,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.68,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.14,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.38,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,10.65,0,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,9.14,0,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.68,30,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,8.23,30,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.11,50,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.69,50,"I=1.0, ""mixed ""constants",E3bg,Approximate,G36,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH1,9.57,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin188,NCC(O)CN,"InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2",pKaH2,7.94,25,"I=1.3, ""mixed"" constants",E3bh,Approximate,K9,,,"propane, 1,3-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin189,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH1,10.74,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin189,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH2,7.41,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin189,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH1,10,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin189,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH2,6.79,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin190,CCOC(=O)C(CCN(CC)CC)(c1ccccc1)c1ccccc1,"InChI=1S/C22H29NO2/c1-4-23(5-2)18-17-22(21(24)25-6-3,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16H,4-6,17-18H2,1-3H3",pKaH1,11.59,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-diethylamino-3-ethoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin191,CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1,"InChI=1S/C20H27N3/c1-3-23(4-2)16-15-19(17-11-7-5-8-12-17)20(21)22-18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H2,21,22)",pKaH1,9.68,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-diethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin191,CCN(CC)CCC(C(=N)Nc1ccccc1)c1ccccc1,"InChI=1S/C20H27N3/c1-3-23(4-2)16-15-19(17-11-7-5-8-12-17)20(21)22-18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3,(H2,21,22)",pKaH2,7.18,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-diethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin192,CC(O)CN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",pKaH1,7.86,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin192,CC(O)CN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",pKaH1,7.65,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin192,CC(O)CN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",pKaH1,7.34,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin192,CC(O)CN(CC(C)O)CC(C)O,"InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3",pKaH1,7.18,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin193,CC(C)CN(CC(C)C)CC(C)C,"InChI=1S/C12H27N/c1-10(2)7-13(8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3",pKaH1,10.32,,No details,,Uncertain,H16,,,"propane, 1-di-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin194,CCCN(C)C,"InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3",pKaH1,10.16,20,C=0.04,C,,H23,,,"propane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin194,CCCN(C)C,"InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3",pKaH1,9.17,,C=0.04,E3dg,Uncertain,C3,,,"propane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin195,CC(C)N(C)C,"InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3",pKaH1,10.47,20,,C,,H23,,,"propane, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin196,CN(C)CCCC(=O)C(CCN(C)C)c1ccccc1,"InChI=1S/C17H28N2O/c1-18(2)13-8-11-17(20)16(12-14-19(3)4)15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3",pKaH1,8.9,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-(3-dimethylamino-1-phenyl)propylcarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin197,CN(C)CCCN(C)CCCN(C)C,"InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3",pKaH1,10,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-dimethylamino-3-(3-dimethylamino)propylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin197,CN(C)CCCN(C)CCCN(C)C,"InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3",pKaH2,9,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-dimethylamino-3-(3-dimethylamino)propylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin197,CN(C)CCCN(C)CCCN(C)C,"InChI=1S/C11H27N3/c1-12(2)8-6-10-14(5)11-7-9-13(3)4/h6-11H2,1-5H3",pKaH3,7.4,22,C=0.03,E3bg,Uncertain,R33,,,"propane, 1-dimethylamino-3-(3-dimethylamino)propylmethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin198,CN(C)CCC(c1ccccc1)c1ccccc1,"InChI=1S/C17H21N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",pKaH1,9.35,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-dimethylamino-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin199,CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO2/c1-4-23-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3",pKaH1,9.87,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-ethoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin200,CCOC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C21H27NO2/c1-5-24-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",pKaH1,10.12,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-ethoxycarbonyl-1-methyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin201,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3",pKaH1,9.18,25,I=0.013,E3bg,Approximate,B41,,,"propane, 1-dimethylamino-3-ethylcarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin201,CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3",pKaH1,8.96,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-ethylcarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin202,CC(C)CN(C)C,"InChI=1S/C6H15N/c1-6(2)5-7(3)4/h6H,5H2,1-4H3",pKaH1,10.08,20,,C,,H23,,,"propane, 1-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin203,CN(C)C(C)(C)C,"InChI=1S/C6H15N/c1-6(2,3)7(4)5/h1-5H3",pKaH1,10.69,20,,C,,H23,,,"propane, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin204,CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1,"InChI=1S/C18H23N3/c1-21(2)14-13-17(15-9-5-3-6-10-15)18(19)20-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,19,20)",pKaH1,8.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin204,CN(C)CCC(C(=N)Nc1ccccc1)c1ccccc1,"InChI=1S/C18H23N3/c1-21(2)14-13-17(15-9-5-3-6-10-15)18(19)20-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H2,19,20)",pKaH2,7.13,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"propane, 1-dimethylamino-3-phenyl-3-phenylamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin205,CCCN(CCC)CCC,"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3",pKaH1,10.65,,No details,,Uncertain,H16,,,"propane, 1-dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin205,CCCN(CCC)CCC,"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3",pKaH1,10.26,25,"C=0.01, no hydrolysis correction",E3bh,Uncertain,R38,,,"propane, 1-dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin206,CC(O)CNCCO,"InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3",pKaH1,8.81,25,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 2-hydroxy-1-hydroxyethylamine-",['manual_inconsistent'],1,,perrin,,AH,, +perrin206,CC(O)CNCCO,"InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3",pKaH1,8.57,35,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 2-hydroxy-1-hydroxyethylamine-",['manual_inconsistent'],1,,perrin,,AH,, +perrin206,CC(O)CNCCO,"InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3",pKaH1,8.35,45,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 2-hydroxy-1-hydroxyethylamine-",['manual_inconsistent'],1,,perrin,,AH,, +perrin206,CC(O)CNCCO,"InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3",pKaH1,8.05,60,C=0.005 to 0.1,"E1ch, R4",Reliable,S20,Thermodynamic quantities are derived from the results,,"propane, 2-hydroxy-1-hydroxyethylamine-",['manual_inconsistent'],1,,perrin,,AH,, +perrin207,CC(C)N(CCO)C(C)C,"InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3",pKaH1,10.08,20,C=0.05,E3bh,Approximate,A61,,,"propane, 2-N-(2-hydroxyethyl)-N-isopropylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin208,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,8.7,,No details,,Uncertain,B81,,,"propane, 2-hydroxy-1-(2-hydroxyethylmethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin209,CC(C)=NO,"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",pKaH1,0.99,40.2,,Cat,Uncertain,W45,,,"propane, 2-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin210,CC(O)CNC(C)(C)C,"InChI=1S/C7H17NO/c1-6(9)5-8-7(2,3)4/h6,8-9H,5H2,1-4H3",pKaH1,10,,No details,,Uncertain,B81,,,"propane, 2-(2-hydroxypropylamino)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin211,CC(C)CNCC(C)C,"InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3",pKaH1,10.91,21,I=0.01,E3ah,Approximate,H16,,,"propane, 1-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin211,CC(C)CNCC(C)C,"InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3",pKaH1,10.5,,No details,,Uncertain,H7,,,"propane, 1-isobutylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin212,CC(C)NC(C)C,"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",pKaH1,11.13,21,I=0.01,E3ah,Approximate,H16,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin212,CC(C)NC(C)C,"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",pKaH1,10.96,28.5,I=0.01,E3ah,Approximate,H16,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin212,CC(C)NC(C)C,"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",pKaH1,11.98,0,I=0.01,E3dg,Uncertain,P10,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin213,CCCNCCC,"InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3",pKaH1,11,25,C=0.01,E3dg,Approximate,G21,,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin213,CCCNCCC,"InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3",pKaH1,10.91,,No details given,,Uncertain,H16,,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin213,CCCNCCC,"InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3",pKaH1,10.88,25,"C=0.01, no hydrolysis correction",E3bh,Uncertain,R38,,,"propane, 1-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin214,NCC(N)CN,"InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2",pKaH1,9.59,20,"I=0.1, C~0.001, ""mixed"" constants",E3bg,Approximate,P60,,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin214,NCC(N)CN,"InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2",pKaH2,7.95,20,"I=0.1, C~0.001, ""mixed"" constants",E3bg,Approximate,P60,,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin214,NCC(N)CN,"InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2",pKaH3,3.72,20,"I=0.1, C~0.001, ""mixed"" constants",E3bg,Approximate,P60,,,"propane, 1,2,3-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin215,CC(C)NC[Si](C)(C)C,"InChI=1S/C7H19NSi/c1-7(2)8-6-9(3,4)5/h7-8H,6H2,1-5H3",pKb,3.2,25,,E3bg,Uncertain,N28,,,"propane, 2-trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., +perrin216,C=CCNCC=C,"InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2",pKaH1,9.29,25,C=0.01,E3dg,Approximate,G21,,,"prop-2-ene, 1-allylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin217,C=CCN,"InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2",pKaH1,9.49,25,C=0.01,E3dg,Approximate,G21,,,"prop-2-ene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin217,C=CCN,"InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2",pKaH1,9.53,,C=0.01,,,M10,,,"prop-2-ene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin218,NCC=C(Cl)Cl,"InChI=1S/C3H5Cl2N/c4-3(5)1-2-6/h1H,2,6H2",pKaH1,9.47,20,,,,N17,,,"prop-2-ene, 1-amino-3,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin219,C=CCN(CC(C)O)CC(C)O,"InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3",pKaH1,8.2,,No details,,Uncertain,B81,,,"prop-2-ene, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin220,C=CCN(CC=C)CC=C,"InChI=1S/C9H15N/c1-4-7-10(8-5-2)9-6-3/h4-6H,1-3,7-9H2",pKaH1,8.31,25,C=0.01,E3dg,Approximate,G21,,,"prop-2-ene, 1-diallylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin221,C=CCN(C)C,"InChI=1S/C5H11N/c1-4-5-6(2)3/h4H,1,5H2,2-3H3",pKaH1,8.64,,C=0.04,E3dg,Uncertain,C3,,,"prop-2-ene, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin222,C=CCN(C)CC=C,"InChI=1S/C7H13N/c1-4-6-8(3)7-5-2/h4-5H,1-2,6-7H2,3H3",pKaH1,8.79,,No details,,Uncertain,H7,,,"prop-2-ene, 1-N-methyl-N-allylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin223,C=CCNC,"InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3",pKaH1,10.11,,No details,,Uncertain,H7,,,"prop-2-ene, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin225,C#CCN,"InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2",pKaH1,8.15,,,,,C21,,,"prop-2-yne, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin225,C#CCN,"InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2",pKaH1,8.15,,,,,M10,,,"prop-2-yne, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin226,C#CCN(C)C,"InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3",pKaH1,6.97,,C=0.04,E3dg,Uncertain,C3,,,"prop-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin227,C#CCN(CC#C)CC#C,"InChI=1S/C9H9N/c1-4-7-10(8-5-2)9-6-3/h1-3H,7-9H2",pKaH1,3.09,,,,,C21,,,"prop-2-yne, 1-diprop-2-ynylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin228,C#CCNCC#C,"InChI=1S/C6H7N/c1-3-5-7-6-4-2/h1-2,7H,5-6H2",pKaH1,6.1,,,,,C21,,,"prop-2-yne, 1-prop-2-ynylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin229,CCCCNC(C)=O,"InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)",pKaH1,0.15,<25,,O6,Uncertain,G30,,,"butane, 1-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin229,CCCCNC(C)=O,"InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)",pKaH2,-2.27,<25,,O6,Uncertain,G30,,,"butane, 1-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin230,CCC(C)NC(C)=O,"InChI=1S/C6H13NO/c1-4-5(2)7-6(3)8/h5H,4H2,1-3H3,(H,7,8)",pKaH1,0.1,<25,,O6,Uncertain,G30,,,"butane, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin231,CC(=O)CCCCN(C)C,"InChI=1S/C8H17NO/c1-8(10)6-4-5-7-9(2)3/h4-7H2,1-3H3",pKaH1,9.62,24.5,C=0.02,E3bg,Approximate,A6,,,"butane, 1-acetyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.777,20,(c) I=0.05 to 0.20,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.106,40,(c) I=0.05 to 0.20,E2b,Reliable,E31,Thermodynamic quantities are derived from the results," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.72,20,I=0.01,E3ab,Approximate,H16,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.61,25,"C=0.0004 to 0.07, extrapolation from water, ethanol mixtures",C2,Approximate,H52,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.77,16,C=0.01,E3bg,Approximate,V12,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.66,25,C=0.01,E3dg,Approximate,G21,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin232,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,11.59,0,"I not given, ""mixed"" constant",E3dg,Uncertain,P10,," Other measurements: B72, D24, G60, R38","butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin233,CCC(C)N,"InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3",pKaH1,10.56,,No details,,Uncertain,H16,,,"butane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin234,CCN(CC)CCCCN,"InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3",pKaH1,10.3,25,"C=0.0004, equation for calculating only approximate",E3bg,Uncertain,G3,,,"butane, 1-amino-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin234,CCN(CC)CCCCN,"InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3",pKaH2,9.2,25,"C=0.0004, equation for calculating only approximate",E3bg,Uncertain,G3,,,"butane, 1-amino-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin235,CN(C)N=C(N)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C6H8F7N3/c1-16(2)15-3(14)4(7,8)5(9,10)6(11,12)13/h1-2H3,(H2,14,15)",pKb,10.17,,No details,,Uncertain,B131,,,"butane, 1-amino-1-dimethylhydrazono-2,2,3,3,4,4,4-heptafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin236,NCCCCO,"InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2",pKaH1,10.35,20,C=0.01,E3bg,Approximate,G20,,,"butane, 1-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin237,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.52,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,G23,,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin237,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.55,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin238,CCC(N)(CO)CO,"InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3",pKaH1,8.8,25,,E3bg,Approximate,G23,,,"butane, 2-amino-1-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin239,CC(=NO)C(C)(C)N,"InChI=1S/C5H12N2O/c1-4(7-8)5(2,3)6/h8H,6H2,1-3H3",pKaH1,9.12,24.2,"I=0.27,""mixed"" constant",E3bg,Approximate,M61,,,"butane, 2-amino-3-hydroxyimino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin240,CCC(C)CN,"InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3",pKaH1,10.64,,No details,,Uncertain,H16,,,"butane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin241,CC(C)CCN,"InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3",pKaH1,10.71,22,I=0.01,E3ah,Approximate,H16,," Other measurements: D24, T13","butane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin241,CC(C)CCN,"InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3",pKaH1,10.6,25,"C=0.0008 to 0.04, extrapolation from water, ethanol mixtures",C2,Approximate,H52,," Other measurements: D24, T13","butane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin242,CCC(C)(C)N,"InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3",pKaH1,10.92,16,C=0.01,E3bg,Approximate,V12,,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin242,CCC(C)(C)N,"InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3",pKaH1,10.85,19,C=0.01,E3dg,Approximate,G21,,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin242,CCC(C)(C)N,"InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3",pKaH1,10.2,25,C=0.01,E3dg,Approximate,G21,,,"butane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin243,NCCCC(Cl)(Cl)Cl,"InChI=1S/C4H8Cl3N/c5-4(6,7)2-1-3-8/h1-3,8H2",pKaH1,9.93,20,,,,N17,,,"butane, 1-amino-4,4,4-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin244,CCCCN(CCCl)CCCl,"InChI=1S/C8H17Cl2N/c1-2-3-6-11(7-4-9)8-5-10/h2-8H2,1H3",pKaH1,6.95,0,I=0.0015,E3bg,Approximate,C42,,,"butane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin244,CCCCN(CCCl)CCCl,"InChI=1S/C8H17Cl2N/c1-2-3-6-11(7-4-9)8-5-10/h2-8H2,1H3",pKaH1,6.61,25,I=0.0015,E3bg,Approximate,C42,,,"butane, 1-bis(2-chloroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin245,CCCCN(CC(C)O)CC(C)O,"InChI=1S/C10H23NO2/c1-4-5-6-11(7-9(2)12)8-10(3)13/h9-10,12-13H,4-8H2,1-3H3",pKaH1,9.3,,No details,,Uncertain,B81,,,"butane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin246,CCCCNCCCC,"InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3",pKaH1,11.39,21,I=0.01,E3ah,Approximate,H16,, Other measurements: R38,"butane, 1-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin246,CCCCNCCCC,"InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3",pKaH1,11.25,25,C=0.01,E3dg,Approximate,G21,, Other measurements: R38,"butane, 1-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin247,CCC(C)NC(C)CC,"InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3",pKaH1,11.01,,No details,,Uncertain,H7,,,"butane, 2-s-butylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin248,CC(C)(C)CCC(N)=O,"InChI=1S/C7H15NO/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H2,8,9)",pKaH1,-0.44,20,,O6,Approximate,K14,,,"butane, 1-carbamoyl-3,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~20, +perrin249,CCN(CC)CCCCC#N,"InChI=1S/C9H18N2/c1-3-11(4-2)9-7-5-6-8-10/h3-7,9H2,1-2H3",pKaH1,10.08,25,C=000,E3bg,Approximate,S75,,,"butane, 1-cyano-4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin250,CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3",pKaH1,8.26,25,I=0.013,E3bg,Approximate,B41,,,"butane, 1-cyano-3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,11.15,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.71,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.8,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.35,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.5,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.04,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.26,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,8.83,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.82,20,"I=0.1, ""mixed' constants","E3bg, R3g",Approximate,S30,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.61,20,"I=0.1, ""mixed' constants","E3bg, R3g",Approximate,S30,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.19,25,"C=0.005, pKs probably not corrected for overlap",E3bg,Uncertain,G8,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin251,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,8.78,25,"C=0.005, pKs probably not corrected for overlap",E3bg,Uncertain,G8,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin252,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH1,10.69,0,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin252,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH2,7.6,0,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin252,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH1,10,25,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin252,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH2,6.91,25,"[racemic] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin253,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH1,10.63,0,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin253,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH2,7.55,0,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin253,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH1,9.97,25,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin253,CC(N)C(C)N,"InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3",pKaH2,6.92,25,"[meso] I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin254,NC(CCC(N)=NO)=NO,"InChI=1S/C4H10N4O2/c5-3(7-9)1-2-4(6)8-10/h9-10H,1-2H2,(H2,5,7)(H2,6,8)",pKaH1,5.93,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"butane, 1,4-diamino-1,4-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin254,NC(CCC(N)=NO)=NO,"InChI=1S/C4H10N4O2/c5-3(7-9)1-2-4(6)8-10/h9-10H,1-2H2,(H2,5,7)(H2,6,8)",pKaH2,3.01,25,"C=0.001, I~0.006",E3bg,Uncertain,P8,,,"butane, 1,4-diamino-1,4-bishydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin255,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,10.73,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin255,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,7.18,0,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin255,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,10.13,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin255,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.56,25,"I=0.65, ""mixed"" constants",E3bg,Approximate,B23,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin256,CCCCN(CCCC)CCCC,"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",pKaH1,9.93,25,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin256,CCCCN(CCCC)CCCC,"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",pKaH1,11.04,,"κ=0.2, C<=0.000218",C2,Uncertain,D2,,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin257,CCCCN(C)C,"InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3",pKaH1,10.19,20,,C,,H23,,,"butane, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin258,CCC(C)N(C)C,"InChI=1S/C6H15N/c1-5-6(2)7(3)4/h6H,5H2,1-4H3",pKaH1,10.57,20,,C,,H23,,,"butane, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin259,CC(CC(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3",pKaH1,9.43,25,I=0.013,E3bg,Approximate,B41,,,"butane, 2-dimethylamino-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin260,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",pKaH1,8.94,25,I=0.013,E3bg,Approximate,B41,,,"butane, 2-dimethylamino-4-ethylcarbonyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin260,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",pKaH1,10.12,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"butane, 2-dimethylamino-4-ethylcarbonyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin261,CC(CCN(C)C)NN,"InChI=1S/C6H17N3/c1-6(8-7)4-5-9(2)3/h6,8H,4-5,7H2,1-3H3",pKaH1,9.23,20,C=0.01,E3bg,Approximate,E3,,,"butane, 1-dimethylamino-3-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin261,CC(CCN(C)C)NN,"InChI=1S/C6H17N3/c1-6(8-7)4-5-9(2)3/h6,8H,4-5,7H2,1-3H3",pKaH2,5.9,20,C=0.01,E3bg,Approximate,E3,,,"butane, 1-dimethylamino-3-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin262,N=C(NN)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C4H4F7N3/c5-2(6,1(12)14-13)3(7,8)4(9,10)11/h13H2,(H2,12,14)",pKb,10.76,,No details,,Uncertain,B131,,,"butane, 1,1,1,2,2,3,3-heptafluoro-4-hydrazino-4-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin263,CC(C)CCNCCC(C)C,"InChI=1S/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3",pKaH1,10.94,27.8,"I=0.004, extrapolation from water, alcohol mixtures",E3ah,Uncertain,H16,,,"butane, 1-isoamylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin264,CCN(CC)C(C)C=C(c1cccs1)c1cccs1,"InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3",pKaH1,8.85,25,I=0.013,E3bg,Approximate,B42,,,"but-1-ene, 3-diethylamino-1,1-dithienyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin265,CC(C=C(c1ccccc1)c1ccccc1)N(C)C,"InChI=1S/C18H21N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,1-3H3",pKaH1,9.21,25,I=0.013,E3bg,Approximate,B42,,,"but-1-ene, 3-dimethylamino-1,1-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin266,CC(C=C(c1cccs1)c1cccs1)N(C)C,"InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3",pKaH1,8.9,25,I=0.013,E3bg,Approximate,B42,,,"but-1-ene, 3-dimethylamino-1,1-dithienyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin267,NCCC=C(Cl)Cl,"InChI=1S/C4H7Cl2N/c5-4(6)2-1-3-7/h2H,1,3,7H2",pKaH1,10.12,20,,,,N17,,,"but-3-ene, 1-amino-4,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin268,C#CCCN(C)C,"InChI=1S/C6H11N/c1-4-5-6-7(2)3/h1H,5-6H2,2-3H3",pKaH1,8.25,,C=0.04,E3dg,Uncertain,C3,,,"but-3-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin270,CCN=CC=CC=CNCC,"InChI=1S/C9H16N2/c1-3-10-8-6-5-7-9-11-4-2/h5-10H,3-4H2,1-2H3",pKaH1,11.9,25,,O1,Approximate,S29,,,"penta-1,3-diene, 1-ethylamino-5-ethylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin272,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.71,22,I=0.01,E3ah,Approximate,H16,," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin272,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.63,25,"C=0.0008 to, 0.05, extrapolation from water, ethanol mixtures",C2,Approximate,H52,," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin272,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.64,25,C=0.01,E3dg,Approximate,G21,," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin272,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.57,25,"C=0.01, no hydrolysis correction",E3bh,Uncertain,R38,," Other measurements: D24, M11","pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin273,CCC(N)CC,"InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3",pKaH1,10.59,17,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin273,CCC(N)CC,"InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3",pKaH1,10.42,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin274,NCCCCCBr,"InChI=1S/C5H12BrN/c6-4-2-1-3-5-7/h1-5,7H2",pKaH1,9.62,21,Neutral molecule cyclizes rapidly,Rapid E3ag,Uncertain,G19,,,"pentane, 1-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin275,CCN(CC)CCCC(C)N,"InChI=1S/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3",pKaH1,10.1,25,"C=0.0004, equation for calculating pKs only approximate",E3bg,Uncertain,G3,,,"pentane, 2-amino-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin275,CCN(CC)CCCC(C)N,"InChI=1S/C9H22N2/c1-4-11(5-2)8-6-7-9(3)10/h9H,4-8,10H2,1-3H3",pKaH2,9.55,25,"C=0.0004, equation for calculating pKs only approximate",E3bg,Uncertain,G3,,,"pentane, 2-amino-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin276,CC(C)C(N)C(C)C,"InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3",pKaH1,10.4,17,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin276,CC(C)C(N)C(C)C,"InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3",pKaH1,10.23,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin277,CCC(N)(CC)CC,"InChI=1S/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3",pKaH1,10.74,18,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin277,CCC(N)(CC)CC,"InChI=1S/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3",pKaH1,10.59,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin277,CCC(N)(CC)CC,"InChI=1S/C7H17N/c1-4-7(8,5-2)6-3/h4-6,8H2,1-3H3",pKaH1,10.97,18,C=0.01,E3bg,Approximate,V12,,,"pentane, 3-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin278,NCCCCCO,"InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2",pKaH1,10.46,23,C=000,E3bg,Approximate,G20,,,"pentane, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin279,CCC(C)(N)CC,"InChI=1S/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3",pKaH1,11.01,16,C=0.01,E3bg,Approximate,V12,,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin279,CCC(C)(N)CC,"InChI=1S/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3",pKaH1,10.78,18,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin279,CCC(C)(N)CC,"InChI=1S/C6H15N/c1-4-6(3,7)5-2/h4-5,7H2,1-3H3",pKaH1,10.63,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin280,NCCCCC(Cl)(Cl)Cl,"InChI=1S/C5H10Cl3N/c6-5(7,8)3-1-2-4-9/h1-4,9H2",pKaH1,10.12,20,,,,N17,,,"pentane, 1-amino-5,5,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin281,CC(C)(C)CC(C)(C)N,"InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3",pKaH1,10.84,20,C=0.01,E3dg,Approximate,G21,,,"pentane, 2-amino-2,4,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin281,CC(C)(C)CC(C)(C)N,"InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3",pKaH1,10.73,25,C=0.01,E3dg,Approximate,G21,,,"pentane, 2-amino-2,4,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin282,CCCCCNCCCCC,"InChI=1S/C10H23N/c1-3-5-7-9-11-10-8-6-4-2/h11H,3-10H2,1-2H3",pKaH1,11.16,26,"I=0.002, extrapolation from water, alcohol mixtures",E3ah,Uncertain,H16,,,"pentane, 1-amylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin283,CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC,"InChI=1S/C13H24F6N2/c1-3-5-7-20-9-11(14,15)13(18,19)12(16,17)10-21-8-6-4-2/h20-21H,3-10H2,1-2H3",pKb1,6.93,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-n-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin283,CCCCNCC(F)(F)C(F)(F)C(F)(F)CNCCCC,"InChI=1S/C13H24F6N2/c1-3-5-7-20-9-11(14,15)13(18,19)12(16,17)10-21-8-6-4-2/h20-21H,3-10H2,1-2H3",pKb2,8.31,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-n-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin284,CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C,"InChI=1S/C13H24F6N2/c1-9(2,3)20-7-11(14,15)13(18,19)12(16,17)8-21-10(4,5)6/h20-21H,7-8H2,1-6H3",pKb1,7.11,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-t-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin284,CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)(C)C,"InChI=1S/C13H24F6N2/c1-9(2,3)20-7-11(14,15)13(18,19)12(16,17)8-21-10(4,5)6/h20-21H,7-8H2,1-6H3",pKb2,8.08,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 1,5-bis-t-butylamino-2,2,3,3,4,4-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin285,CCCCCN(CC(C)O)CC(C)O,"InChI=1S/C11H25NO2/c1-4-5-6-7-12(8-10(2)13)9-11(3)14/h10-11,13-14H,4-9H2,1-3H3",pKaH1,9,,No details,,Uncertain,B81,,,"pentane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin286,CCN(CC)CCCCCC#N,"InChI=1S/C10H20N2/c1-3-12(4-2)10-8-6-5-7-9-11/h3-8,10H2,1-2H3",pKaH1,10.46,25,C=0.01,E3bg,Approximate,S75,,,"pentane, 1-cyano-5-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin287,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH1,10.25,25,C=0.005 probably not corrected for overlap,E3bg,Uncertain,G8,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin287,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH2,9.13,25,C=0.005 probably not corrected for overlap,E3bg,Uncertain,G8,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin287,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH1,10.96,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Uncertain,S30,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin287,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH2,10.02,20,"I=0.1, ""mixed"" constants","E3bg, R3g",Uncertain,S30,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin288,CC(C)C(C(C)C)N(C)C,"InChI=1S/C9H21N/c1-7(2)9(8(3)4)10(5)6/h7-9H,1-6H3",pKaH1,10.06,20,C=0.002,E3dg,Approximate,G21,,,"pentane, 2,4-dimethyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin288,CC(C)C(C(C)C)N(C)C,"InChI=1S/C9H21N/c1-7(2)9(8(3)4)10(5)6/h7-9H,1-6H3",pKaH1,9.96,25,C=0.002,E3dg,Approximate,G21,,,"pentane, 2,4-dimethyl-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin289,CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C,"InChI=1S/C11H20F6N2/c1-7(2)18-5-9(12,13)11(16,17)10(14,15)6-19-8(3)4/h7-8,18-19H,5-6H2,1-4H3",pKb1,6.99,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin289,CC(C)NCC(F)(F)C(F)(F)C(F)(F)CNC(C)C,"InChI=1S/C11H20F6N2/c1-7(2)18-5-9(12,13)11(16,17)10(14,15)6-19-8(3)4/h7-8,18-19H,5-6H2,1-4H3",pKb2,8.28,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin290,CNCC(F)(F)C(F)(F)C(F)(F)CNC,"InChI=1S/C7H12F6N2/c1-14-3-5(8,9)7(12,13)6(10,11)4-15-2/h14-15H,3-4H2,1-2H3",pKb1,7.18,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin290,CNCC(F)(F)C(F)(F)C(F)(F)CNC,"InChI=1S/C7H12F6N2/c1-14-3-5(8,9)7(12,13)6(10,11)4-15-2/h14-15H,3-4H2,1-2H3",pKb2,8.3,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"pentane, 2,2,3,3,4,4-hexafluoro-1,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin291,CC(=CC(C)=Nc1ccccc1)Nc1ccccc1,"InChI=1S/C17H18N2/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17/h3-13,18H,1-2H3",pKaH1,7.2,25,"I=0.0014, sparingly soluble, hydrolyses rapidly",Rapid E3bh,Uncertain,S29,,,"pent-2-ene, 2-anilino-4-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin292,C#CCCCN(C)C,"InChI=1S/C7H13N/c1-4-5-6-7-8(2)3/h1H,5-7H2,2-3H3",pKaH1,8.8,,C=0.04,E3dg,Uncertain,C3,,,"pent-4-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin293,CCCCCCN,"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",pKaH1,10.64,25,"C=0.0008 to 0.05, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin293,CCCCCCN,"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",pKaH1,10.56,25,C=0.02,E3dg,Approximate,D24,,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin293,CCCCCCN,"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3",pKaH1,11.62,0,I not given,E3ag,Uncertain,P10,,,"hexane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin294,NCCCCCCBr,"InChI=1S/C6H14BrN/c7-5-3-1-2-4-6-8/h1-6,8H2",pKaH1,10.6,21,Neutral molecule cyclizes rapidly,Rapid E3ag,Uncertain,G19,,,"hexane, 1-amino-6-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin295,CN(C)N=C(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C8H8F11N3/c1-22(2)21-3(20)4(9,10)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H3,(H2,20,21)",pKb,10.18,,No details,,Uncertain,B131,,,"hexane, 1-amino-dimethylhydrazono-undecafluoro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin296,NCCCCCCO,"InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2",pKaH1,10.6,21,C=0.01,E3bg,Approximate,G20,,,"hexane, 1-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin297,CC(=NO)C(C)(C)CCCN,"InChI=1S/C8H18N2O/c1-7(10-11)8(2,3)5-4-6-9/h11H,4-6,9H2,1-3H3",pKaH1,9.14,24.2,"I=0.27, ""mixed"" constant",E3bg,Approximate,M61,,,"hexane, 1-amino-5-hydroxyimino-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin298,CCCCNCCCCCCNCCCC,"InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3",pKb1,2.72,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin298,CCCCNCCCCCCNCCCC,"InChI=1S/C14H32N2/c1-3-5-11-15-13-9-7-8-10-14-16-12-6-4-2/h15-16H,3-14H2,1-2H3",pKb2,2.91,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin299,CC(C)(C)NCCCCCCNC(C)(C)C,"InChI=1S/C14H32N2/c1-13(2,3)15-11-9-7-8-10-12-16-14(4,5)6/h15-16H,7-12H2,1-6H3",pKb1,2.98,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin299,CC(C)(C)NCCCCCCNC(C)(C)C,"InChI=1S/C14H32N2/c1-13(2,3)15-11-9-7-8-10-12-16-14(4,5)6/h15-16H,7-12H2,1-6H3",pKb2,3,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bis-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin300,CCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C12H27NO2/c1-4-5-6-7-8-13(9-11(2)14)10-12(3)15/h11-12,14-15H,4-10H2,1-3H3",pKaH1,8.5,,No details,,Uncertain,B81,,,"hexane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin301,CC(C)NCCCCCCNC(C)C,"InChI=1S/C12H28N2/c1-11(2)13-9-7-5-6-8-10-14-12(3)4/h11-14H,5-10H2,1-4H3",pKb1,2.79,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin301,CC(C)NCCCCCCNC(C)C,"InChI=1S/C12H28N2/c1-11(2)13-9-7-5-6-8-10-14-12(3)4/h11-14H,5-10H2,1-4H3",pKb2,3.06,not_stated,"C=0.002, temperature and method of pK calculation not stated",E3bg,Uncertain,M13,,,"hexane, 1,6-bisisopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,11.857,0,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,10.762,0,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,11.468,10,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,10.375,10,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,11.105,20,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,10.014,20,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,10.93,25,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2) +(Interpolated)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,9.83,25,"(c) I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2) +(Interpolated)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,10.763,30,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,9.674,30,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,10.441,40,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,9.354,40,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,10.137,50,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,9.052,50,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,9.85,60,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin302,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,8.767,60,"I=0.08 to 0.20 (pK1), 0.07 to 0.25 (pK2)",E2b,Reliable,E36,Thermodynamic quantities are derived from the results,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin303,CCCCCCNCCCCCC,"InChI=1S/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3",pKaH1,11.01,25,"C=0.0008 to 0.03, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"hexane, 1-hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin304,N=C(NN)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C6H4F11N3/c7-2(8,1(18)20-19)3(9,10)4(11,12)5(13,14)6(15,16)17/h19H2,(H2,18,20)",pKb,10.83,,No details,,Uncertain,B131,,,"hexane, undecafluoro-1-hydrazino-1-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin305,C#CCCCCN(C)C,"InChI=1S/C8H15N/c1-4-5-6-7-8-9(2)3/h1H,5-8H2,2-3H3",pKaH1,9.16,,C=0.04,E3dg,Uncertain,C3,,,"hex-5-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin306,CCCCCCCN,"InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3",pKaH1,10.66,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"heptane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin307,CCCCCC(C)N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",pKaH1,11.13,19,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,V12,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin307,CCCCCC(C)N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",pKaH1,10.8,19,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin307,CCCCCC(C)N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",pKaH1,10.67,25,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin308,CCCCCC(C)(C)N,"InChI=1S/C8H19N/c1-4-5-6-7-8(2,3)9/h4-7,9H2,1-3H3",pKaH1,10.92,16,C=0.01,E3bg,Approximate,V12,,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin308,CCCCCC(C)(C)N,"InChI=1S/C8H19N/c1-4-5-6-7-8(2,3)9/h4-7,9H2,1-3H3",pKaH1,10.71,18,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin308,CCCCCC(C)(C)N,"InChI=1S/C8H19N/c1-4-5-6-7-8(2,3)9/h4-7,9H2,1-3H3",pKaH1,10.56,25,C=0.01,E3dg,Approximate,G21,,,"heptane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin309,CC(C)CCCC(C)N,"InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3",pKaH1,10.28,25,C=0.0006 to 0.002,E3d,Uncertain,L14,,,"heptane, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin310,CCCCC(CC)CON(C(C)(C)O)C(C)(C)O,"InChI=1S/C14H31NO3/c1-7-9-10-12(8-2)11-18-15(13(3,4)16)14(5,6)17/h12,16-17H,7-11H2,1-6H3",pKaH1,7.7,,No details,,Uncertain,B81,,,"heptane, 3-(bis-2-hydroxypropyl)amino-oxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin311,CCCCCC(C)NC,"InChI=1S/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3",pKaH1,10.99,17,C=0.005,E3dg,Approximate,G21,,,"heptane, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin311,CCCCCC(C)NC,"InChI=1S/C8H19N/c1-4-5-6-7-8(2)9-3/h8-9H,4-7H2,1-3H3",pKaH1,10.82,25,C=0.005,E3dg,Approximate,G21,,,"heptane, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin313,CCCCCCCCN,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",pKaH1,10.65,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin313,CCCCCCCCN,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",pKaH1,11.18,18.5,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,V12,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin313,CCCCCCCCN,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",pKaH1,10.7,19,C=0.005,E3dg,Approximate,G21,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin313,CCCCCCCCN,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",pKaH1,10.57,25,C=0.005,E3dg,Approximate,G21,,,"octane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin314,CCCCCCC(C)N,"InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3",pKaH1,10.49,25,C=0.02,E3dg,Approximate,D24,,,"octane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin315,CC(=NO)C(C)(C)CCCCCN,"InChI=1S/C10H22N2O/c1-9(12-13)10(2,3)7-5-4-6-8-11/h13H,4-8,11H2,1-3H3",pKaH1,9.12,24.2,"I=0.27, ""mixed"" constant",E3bg,Approximate,M61,,,"octane, 1-amino-7-hydroxyimino-6,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin316,CCCCCC(O)C(C)(C)N,"InChI=1S/C9H21NO/c1-4-5-6-7-8(11)9(2,3)10/h8,11H,4-7,10H2,1-3H3",pKaH1,9.85,25,C=0.0006 to 0.002,E3d,Uncertain,L14,,,"octane, 2-amino-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin317,CCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C14H31NO2/c1-4-5-6-7-8-9-10-15(11-13(2)16)12-14(3)17/h13-14,16-17H,4-12H2,1-3H3",pKaH1,8.3,,No details,,Uncertain,B81,,,"octane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin318,NCCCCCCCCN,InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2,pKaH1,11,20,Ref. from S22,,Uncertain,R33,,,"octane, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin318,NCCCCCCCCN,InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2,pKaH2,10.1,20,Ref. from S22,,Uncertain,R33,,,"octane, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin319,CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO,"InChI=1S/C12H26N4O2/c1-7(15-17)11(3,4)9(13)10(14)12(5,6)8(2)16-18/h9-10,17-18H,13-14H2,1-6H3",pKaH1,8.34,24.2,"I=0.27, “mixed” constants",E3bg,Approximate,M61,,,"octane, 4,5-diamino-2,7-bishydroxyimino-3,3,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin319,CC(=NO)C(C)(C)C(N)C(N)C(C)(C)C(C)=NO,"InChI=1S/C12H26N4O2/c1-7(15-17)11(3,4)9(13)10(14)12(5,6)8(2)16-18/h9-10,17-18H,13-14H2,1-6H3",pKaH2,5.58,24.2,"I=0.27, “mixed” constants",E3bg,Approximate,M61,,,"octane, 4,5-diamino-2,7-bishydroxyimino-3,3,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin320,CCCCCCCCNCCCCCCCC,"InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3",pKaH1,11.01,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octane, 1-octylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin321,CCCCCCCCCN,"InChI=1S/C9H21N/c1-2-3-4-5-6-7-8-9-10/h2-10H2,1H3",pKaH1,10.64,25,"C=0.0008 to 0.02, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"Nonane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin322,CCCCCCCCCCN,"InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3",pKaH1,10.64,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"decane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin323,CCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C16H35NO2/c1-4-5-6-7-8-9-10-11-12-17(13-15(2)18)14-16(3)19/h15-16,18-19H,4-14H2,1-3H3",pKaH1,7.6,,No details,,Uncertain,B81,,,"decane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin324,CCCCCCCCCCCN,"InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3",pKaH1,10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"undecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin325,CCCCCCCCCCCCN,"InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3",pKaH1,10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"dodecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin326,CCCCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C18H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-19(15-17(2)20)16-18(3)21/h17-18,20-21H,4-16H2,1-3H3",pKaH1,6.2,,No details,,Uncertain,B81,,,"dodecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin327,CCCCCCCCCCCCNCCCCCCCCCCCC,"InChI=1S/C24H51N/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3",pKaH1,11,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"dodecane, 1-dodecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin328,CCCCCCCCCCCCCN,"InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3",pKaH1,10.63,25,"C=0.0008 to 0.01, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"tridecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin329,CCCCCCCCCCCCCNCCCCCCCCCCCCC,"InChI=1S/C26H55N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3",pKaH1,11,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"tridecane, 1-tridecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin330,CCCCCCCCCCCCCCN,"InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3",pKaH1,10.62,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"tetradecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin331,CCCCCCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C20H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21(17-19(2)22)18-20(3)23/h19-20,22-23H,4-18H2,1-3H3",pKaH1,5.6,,No details,,Uncertain,B81,,,"tetradecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin332,CCCCCCCCCCCCCCCN,"InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3",pKaH1,10.61,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"pentadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin333,CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC,"InChI=1S/C30H63N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3",pKaH1,11,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"pentadecane, 1-pentadecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin334,CCCCCCCCCCCCCCCCN,"InChI=1S/C16H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-17H2,1H3",pKaH1,10.61,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"hexadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin335,CCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C22H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(2)24)20-22(3)25/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.8,,No details,,Uncertain,B81,,,"hexadecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin336,CCCCCCCCCCCCCCCCCN,"InChI=1S/C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-18H2,1H3",pKaH1,10.6,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"heptadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin337,CCCCCCCCCCCCCCCCCCN,"InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3",pKaH1,10.6,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octadecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin338,CCCCCCCCCCCCCCCCCCN(CC(C)O)CC(C)O,"InChI=1S/C24H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.6,,No details,,Uncertain,B81,,,"octadecane, 1-(bis-2-hydroxypropyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin339,CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC,"InChI=1S/C36H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3",pKaH1,11,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"octadecane, 1-octadecylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin340,CCCCCCCCCCCCCCCCCCCCCCN,"InChI=1S/C22H47N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-23H2,1H3",pKaH1,10.6,25,"C=0.0008 to 0.008, extrapolation from water, ethanol mixtures",C2,Approximate,H52,,,"docosane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin341,c1ccc(-c2[cH+]c2-c2ccccc2)cc1,InChI=1S/C15H11/c1-3-7-12(8-4-1)14-11-15(14)13-9-5-2-6-10-13/h1-11H/q+1,pKaH1,0.32,,,O6,Uncertain,B100,,,Diphenylcyclopropenium ion,['manual_no_smiles'],1,,perrin,,AH,, +perrin342,c1ccc(-c2c(-c3ccccc3)[c+]2-c2ccccc2)cc1,InChI=1S/C21H15/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)21(19)18-14-8-3-9-15-18/h1-15H/q+1,pKaH1,3.18,,"For pK values of other aryl-substituted cyclopropenium ions in 23% ethanol, see B99",O6,Uncertain,B100,,,Triphenylcyclopropenium ion,['manual_no_smiles'],1,,perrin,,AH,,23% ethanol +perrin343a,N[C@H]1[C@H](CCC1)O,"InChI=1S/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/t4-,5+/m1/s1",pKaH1,9.7,25,C=0.15,E3d,Approximate,G7,,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin343b,N[C@H]1[C@@H](CCC1)O,"InChI=1S/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/t4-,5-/m1/s1",pKaH1,9.28,25,C=0.15,E3d,Approximate,G7,,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin343,NC1CCCC1O,"InChI=1S/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2",pKaH1,9.2,25,C=0.15,E3dh,Approximate,M59,,,"cyclopentane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin344,CNC1CCCC1O,"InChI=1S/C6H13NO/c1-7-5-3-2-4-6(5)8/h5-8H,2-4H2,1H3",pKaH1,10.06,25,C=0.15,E3dh,Approximate,M59,,,"cyclopentane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin345,CNC1CCCC1,"InChI=1S/C6H13N/c1-7-6-4-2-3-5-6/h6-7H,2-5H2,1H3",pKaH1,10.85,25,No details,,Uncertain,M58,,,"cyclopentane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin346,N=C1CCCC1,"InChI=1S/C5H9N/c6-5-3-1-2-4-5/h6H,1-4H2",pKaH1,8.95,,,Polarogr.,,B102,,,Cyclopentanimine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin347,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,10.66,24,I=0.01,E3ah,Approximate,H16,, Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin347,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,11.02,16,C=0.01,E3bg,Approximate,V12,, Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin347,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,10.83,18,C=0.01,E3dg,Approximate,G21,, Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin347,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,10.68,25,C=0.01,E3dg,Approximate,G21,, Other measurement: W2,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin348,NC1CCCCC1Cl,"InChI=1S/C6H12ClN/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,8H2",pKaH1,9.49,not_stated,25,,Uncertain,M58,,,"cyclohexane, 1-amino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin349a,N[C@H]1[C@H](CCCC1)O,"InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6+/m1/s1",pKaH1,9.72,25,C=0.15,E3d,Approximate,G7,,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin349b,N[C@H]1[C@@H](CCCC1)O,"InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1",pKaH1,9.63,25,C=0.15,E3d,Approximate,G7,,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin349,NC1CCCCC1O,"InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2",pKaH1,9.53,25,C=0.15,E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin350,CC1CCC(O)C(N)C1,"InChI=1S/C7H15NO/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3",pKaH1,9.38,25,"C=0.15, isomers",E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin350,CC1CCC(O)C(N)C1,"InChI=1S/C7H15NO/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3",pKaH1,9.44,25,"C=0.15, isomers",E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin351,CC1CCCC(O)C1N,"InChI=1S/C7H15NO/c1-5-3-2-4-6(9)7(5)8/h5-7,9H,2-4,8H2,1H3",pKaH1,9.39,25,C=0.15,E3dh,Approximate,M59,,,"cyclohexane, 1-amino-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin352,CC(C)C1CC[C@H](C)C[C@H]1N,"InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10+/m0/s1",pKaH1,10.52,17,"C=0.01, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"cyclohexane, cis-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin352,CC(C)C1CC[C@H](C)C[C@H]1N,"InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10+/m0/s1",pKaH1,10.35,25,"C=0.01, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"cyclohexane, cis-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin353,CC(C)C1CC[C@@H](C)C[C@H]1N,"InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10-/m1/s1",pKaH1,10.63,18,"C=0.01, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"cyclohexane, trans-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin353,CC(C)C1CC[C@@H](C)C[C@H]1N,"InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9?,10-/m1/s1",pKaH1,10.48,25,"C=0.01, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"cyclohexane, trans-1-amino-2-isopropyl-5-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin354,NCC1CCCCC1,"InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2",pKaH1,10.59,18,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin354,NCC1CCCCC1,"InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2",pKaH1,10.49,25,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin355,CC1(N)CCCCC1,"InChI=1S/C7H15N/c1-7(8)5-3-2-4-6-7/h2-6,8H2,1H3",pKaH1,10.36,25,No details,,Uncertain,M58,,,"cyclohexane, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin356,C[C@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7+/m0/s1",pKaH1,10.6,20,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, cis-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin356,C[C@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7+/m0/s1",pKaH1,10.49,25,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, cis-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin357,C[C@@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1",pKaH1,10.62,20,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, trans-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin357,C[C@@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1",pKaH1,10.51,25,C=0.01,E3dg,Approximate,G21,,,"cyclohexane, trans-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin357,C[C@@H]1CCCC[C@H]1N,"InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1",pKaH1,10.56,25,No details,,Uncertain,M58,,,"cyclohexane, trans-1-amino-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin358a,N[C@@H]1C[C@@H](CCC1)C,"InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/t6-,7+/m1/s1",pKaH1,10.56,25,No details,,Uncertain,M58,,,"cyclohexane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin358b,N[C@@H]1C[C@H](CCC1)C,"InChI=1S/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/t6-,7-/m0/s1",pKaH1,10.61,25,No details,,Uncertain,M58,,,"cyclohexane, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin359,C[C@H]1CC[C@H](N)CC1,"InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-",pKaH1,10.48,25,No details,,Uncertain,M58,,,"cyclohexane, trans-1-amino-4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin360,CC(N)CC1CCCCC1,"InChI=1S/C9H19N/c1-8(10)7-9-5-3-2-4-6-9/h8-9H,2-7,10H2,1H3",pKaH1,10.14,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"cyclohexane, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin361,CC(C)(C)NC1CCCCC1,"InChI=1S/C10H21N/c1-10(2,3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3",pKaH1,11.34,20,C=0.005,E3dg,Approximate,G21,,,"cyclohexane, t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin361,CC(C)(C)NC1CCCCC1,"InChI=1S/C10H21N/c1-10(2,3)11-9-7-5-4-6-8-9/h9,11H,4-8H2,1-3H3",pKaH1,11.23,25,C=0.005,E3dg,Approximate,G21,,,"cyclohexane, t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin362,CNC1CCCCC1Cl,"InChI=1S/C7H14ClN/c1-9-7-5-3-2-4-6(7)8/h6-7,9H,2-5H2,1H3",pKaH1,9.85,25,No details,,Uncertain,M58,,,"cyclohexane, 1-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,10.19,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,6.43,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,9.93,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,6.13,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,9.66,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,5.94,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,9.39,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin363,N[C@@H]1CCCC[C@@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,5.68,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, cis-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH1,10.24,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH2,6.71,10,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH1,9.94,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH2,6.47,20,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH1,9.6,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH2,6.2,30,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH1,9.38,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin364,N[C@@H]1CCCC[C@H]1N,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1",pKaH2,5.96,40,I=0.002,E3bg,Approximate,B60,Thermodynamic quantities are derived from the results,,"cyclohexane, trans-1,2-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin365,c1ccc(CC(Cc2ccccc2)NCC2CCCCC2)cc1,"InChI=1S/C22H29N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)23-18-21-14-8-3-9-15-21/h1-2,4-7,10-13,21-23H,3,8-9,14-18H2",pKaH1,6.95,,"Not stated, probably in 5% n-propanol",E3b,Uncertain,E4,,,"cyclohexane, (dibenzylmethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin366,CN(C)C1CCCCC1,"InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3",pKaH1,10.72,25,No details,,Uncertain,M58,,,"cyclohexane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin367,CN(C)C1CCCCC1O,"InChI=1S/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3",pKaH1,10.32,25,C=0.15,E3dh,Approximate,M59,,,"cyclohexane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin368,CC(C)NCC(O)C1CCC(O)CC1,"InChI=1S/C11H23NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h8-14H,3-7H2,1-2H3",pKaH1,10.23,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"cyclohexane, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin369,CNC1CCCCC1,"InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3",pKaH1,11.04,25,No details,,Uncertain,M58,,,"cyclohexane, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin370,CNC(C)CC1CCCCC1,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3",pKaH1,10.52,25,"C=0.0006 to 0.002, extrapolation from water, ethanol mixtures",E3d,Uncertain,L14,,,"cyclohexane, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin372,C[Si](C)(C)CNC1CCCCC1,"InChI=1S/C10H23NSi/c1-12(2,3)9-11-10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3",pKb,3.04,25,,E3bg,Uncertain,N28,,,"cyclohexane, trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., +perrin373,N=C1CCCCC1,"InChI=1S/C6H11N/c7-6-4-2-1-3-5-6/h7H,1-5H2",pKaH1,9.15,,,Polarogr.,,B102,,,Cyclohexanimine,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin376,CN=C1CCCCC1,"InChI=1S/C7H13N/c1-8-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,9.43,,,Polarogr.,,B102,,,"cyclohexanimine, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin377,NC1C=CCCC1,"InChI=1S/C6H11N/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5,7H2",pKaH1,10.42,25,No details,,Uncertain,M58,,,"cyclohex-1-ene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin378,CC1=CCCCC1N,"InChI=1S/C7H13N/c1-6-4-2-3-5-7(6)8/h4,7H,2-3,5,8H2,1H3",pKaH1,10.37,25,No details,,Uncertain,M58,,,"cyclohex-1-ene, 3-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin379,CC1(C)CC(Nc2ccccc2)=CC(=Nc2ccccc2)C1,"InChI=1S/C20H22N2/c1-20(2)14-18(21-16-9-5-3-6-10-16)13-19(15-20)22-17-11-7-4-8-12-17/h3-13,21H,14-15H2,1-2H3",pKaH1,9.89,25,"I=0.002, very sparingly soluble",E3bh,Uncertain,S29,,,"cyclohex-1-ene, 1-anilino-5,5-dimethyl-3-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin380,CCN=C1C=C(NCC)CC(C)(C)C1,"InChI=1S/C12H22N2/c1-5-13-10-7-11(14-6-2)9-12(3,4)8-10/h7,13H,5-6,8-9H2,1-4H3",pKaH1,12.13,25,"I=0.005 to 0.008, f+/- assumed same as for KCl",E3ah,Uncertain,S29,,,"cyclohex-1-ene, 1-ethylamino-3-ethylimino-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin381,NC1CCCCCC1O,"InChI=1S/C7H15NO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5,8H2",pKaH1,9.25,25,C=0.15,E3dh,Approximate,M59,,,"cycloheptane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin382,NC1CCCCCC1N,"InChI=1S/C7H16N2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5,8-9H2",pKaH1,10.48,10,"I=0.002 +Possibly the pK for the trans form",E3bg,Approximate,B60,,,"cycloheptane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin382,NC1CCCCCC1N,"InChI=1S/C7H16N2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5,8-9H2",pKaH2,6.67,10,"I=0.002 +Possibly the pK for the trans form",E3bg,Approximate,B60,,,"cycloheptane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin383,CN=c1cccccc1NC,"InChI=1S/C9H12N2/c1-10-8-6-4-3-5-7-9(8)11-2/h3-7H,1-2H3,(H,10,11)",pKb,3.8,,No details,,Uncertain,B94,,,"cyclohept-1,3,5-triene, 1-methylamino-7-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin385b,CC1(C)C2CCC1(C)C(N)C2,"InChI=1S/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3",pKaH1,10.17,25,"C=0.002, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,Bornylamine,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin386a,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N)C2,"InChI=1S/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3/t7-,8-,10+/m1/s1",pKaH1,10.01,25,"C=0.002, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,Neobornylamine,['manual_no_smiles'],1,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.603,25,"(c), C=5x10-4 +Method includes activity corrections",O5,Reliable,B66,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.686,20,"(c) +Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.606,25,"(c) +Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.527,30,"(c) +Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.445,35,"(c) +Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.366,40,"(c) +Method includes activity corrections",O5,Reliable,B65,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.62,25,"(c), I<0.01","E1cg, R4",Reliable,B1,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.63,25,"(m), m=3x10-4, I=0.05 +Method includes activity corrections",O5,Reliable,F14,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.64,25,I=0.002 to 0.008,"E3cg, R2c",Approximate,G63,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.62,18,I=0.009 to 0.019,E3bg,Approximate,B103,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.64,21,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.54,28,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.62,25,I=0.01,E3bg,Approximate,B53,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.6,25,"C=0.001, I=0.02",O5,Approximate,B142,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.58,25,I=0.05,O5,Approximate,B37,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.62,25,"κ=2, C=0.01 to 0.02","C1, K1b",Approximate,J5,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.78,14.8,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0",E3dg,Reliable,P11,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.596,25,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0",E3dg,Reliable,P11,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.428,34.9,"(c) C=0.004 to 0.6, I=0.002 to 0.3, extrapolation to C=0, I=0",E3dg,Reliable,P11,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,5.093,20,"In 99.6% D2O, deuterium gas electrode, I=0.005",E3d,Approximate,S27,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O +perrin387,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.608,20,"In water, I=0.005",E3dg,Approximate,S27,," Other measurements: B105, C40, F20, K21, K66, M52, P56, W22 + - Other measurement: V1",Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin388,O=c1c(=O)n1Nc1ccc(Cl)cc1,"InChI=1S/C8H5ClN2O2/c9-5-1-3-6(4-2-5)10-11-7(12)8(11)13/h1-4,10H",pKaH1,9.5,22.5,,O5,Uncertain,G1,,,"aniline, N-acetimido-4-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,22.5+2.5, +perrin389,CC(=O)Nc1ccccc1,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",pKaH1,0.5,25,Rate of inversion of sucrose,,Uncertain,H11,, For pKs of methyl derivatives see ref. A73,"aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin389,CC(=O)Nc1ccccc1,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",pKaH1,-1,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,, For pKs of methyl derivatives see ref. A73,"aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid +perrin389,CC(=O)Nc1ccccc1,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",pKaH1,1.32,55,Rate of inversion of sucrose,Cat.,Uncertain,A73,, For pKs of methyl derivatives see ref. A73,"aniline, N-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin390,CC(=O)c1ccccc1N,"InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3",pKaH1,2.22,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin390,CC(=O)c1ccccc1N,"InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3",pKaH1,2.4,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin391,CC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3",pKaH1,3.56,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin391,CC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3",pKaH1,3.59,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin391,CC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3",pKaH1,3.6,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin392,CC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3",pKaH1,2.75,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin392,CC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3",pKaH1,2.29,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin392,CC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3",pKaH1,2.19,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin392,CC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3",pKaH1,2.2,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin393,CC(=O)N(C)c1ccccc1,"InChI=1S/C9H11NO/c1-8(11)10(2)9-6-4-3-5-7-9/h3-7H,1-2H3",pKaH1,-0.5,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"aniline, N-acetyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin394,CCCN(C(C)=O)c1ccccc1,"InChI=1S/C11H15NO/c1-3-9-12(10(2)13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3",pKaH1,-0.6,25,Predicted from measurements in glacial acetic acid,,Uncertain,H7,,,"aniline, N-acetyl-N-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin395,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKb,12.6,25,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",O5,Uncertain,R25,,,"aniline, N'-acetyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,room_temp., +perrin395,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKaH1,5.32,25,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",O5,Uncertain,R25,,,"aniline, N'-acetyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,room_temp., +perrin395,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKaH1,5.38,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-acetyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin395,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKb,12.2,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-acetyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin396,C=CCNc1ccccc1,"InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2",pKaH1,4.17,25,,E3dg,Approximate,W43,,,"aniline, N-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.47,20,"-log f = AI^[1/3] +Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH2,1.3,20,"-log f = AI^[1/3] +Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.85,25,"-log f = AI^[1/3] +Ref. corr. by K66",,,K15,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKb1,9.51,,C=4x10-5,,,C5,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKb2,13.28,,C=4x10-5,,,C5,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.57,20,C=4x10-5,O5,Approximate,W30,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH2,0.8,20,"C=8x10-5, in aq. H2SO4 solutions",O6,Approximate,W30,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.74,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH2,0.6,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin397,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.6,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,4.88,20,"-log f = AI^[1/3] +Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.65,20,"-log f = AI^[1/3] +Ref. corr. by K66",E3a,Uncertain,K68,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,5.38,25,"-log f = AI^[1/3] +Ref. corr. by K66",,,K15,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,4.98,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.41,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.239,25,I=0.0015 to 0.01,"O6, R4",Reliable,W35,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,5.11,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.5,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,5,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.3,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH1,5,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin398,Nc1cccc(N)c1,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",pKaH2,2.4,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.16,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.89,25,"I=0.1 (KCl), concentration constants",E3b,Approximate,W35,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.668,25,I=0.0015 to 0.01,"O6, R4",Reliable,W35,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.31,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.97,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.2,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.7,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.2,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.8,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.247,18,C=0.005 to 0.1,"E3dh, R4",Approximate,K53,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,2.74,18,C=0.005 to 0.1,"E3dh, R4",Approximate,K53,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.08,20,"-log f = AI^[1/3] +Ref. corr. by K66",E3a,Uncertain,K68,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,3.29,20,"-log f = AI^[1/3] +Ref. corr. by K66",E3a,Uncertain,K68,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.3,25,"-log f = AI^[1/3] +Ref. corr. by K66",,,K15,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKb1,7.92,,"-log f = AI^[1/3] +Ref. corr. by K66",,,C5,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKb2,11.03,,"-log f = AI^[1/3] +Ref. corr. by K66",,,C5,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH1,6.34,25,"I=0.3 ""mixed"" constant",Method not stated,Uncertain,H66,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin399,Nc1ccc(N)cc1,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",pKaH2,3.11,25,"I=0.3 ""mixed"" constant",Method not stated,Uncertain,H66,, Other measurements: P56,"aniline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin400,Nc1ccc(C(=O)c2ccc(N)cc2)cc1,"InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2",pKaH1,2.932,25,"In aq. HCl solutions, I=0.04 to 0.12 (K2)","O5, R4",Reliable,S5,,,"aniline, 4-(p-aminobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin400,Nc1ccc(C(=O)c2ccc(N)cc2)cc1,"InChI=1S/C13H12N2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,14-15H2",pKaH2,1.367,25,"In aq. HCl solutions, I=0.04 to 0.12 (K2)","O5, R4",Reliable,S5,,,"aniline, 4-(p-aminobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin401,Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H13N3O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)",pKaH1,5.2,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-p-aminobenzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin401,Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H13N3O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)",pKb1,11.57,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-aminobenzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin401,Nc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H13N3O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,14H2,(H,16,17)(H2,15,18,19)",pKb2,12.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-aminobenzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin402,Nc1ccc(O)c(N)c1O,"InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2",pKaH2,2.9,23,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin402,Nc1ccc(O)c(N)c1O,"InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2",pKaH1,5.6,23,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin402,Nc1ccc(O)c(N)c1O,"InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2",pKa1,9.3,23,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin402,Nc1ccc(O)c(N)c1O,"InChI=1S/C6H8N2O2/c7-3-1-2-4(9)5(8)6(3)10/h1-2,9-10H,7-8H2",pKa2,11.5,23,,O,Uncertain,E16,,,"aniline, 3-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin403,Nc1cc(N)c(O)cc1O,"InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2",pKaH2,3.8,23,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin403,Nc1cc(N)c(O)cc1O,"InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2",pKaH1,6,23,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin403,Nc1cc(N)c(O)cc1O,"InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2",pKa1,9.8,23,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin403,Nc1cc(N)c(O)cc1O,"InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2",pKa2,12,23,,O,Uncertain,E16,,,"aniline, 3-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin404,N=C(NN)Nc1ccc(N)cc1,"InChI=1S/C7H11N5/c8-5-1-3-6(4-2-5)11-7(9)12-10/h1-4H,8,10H2,(H3,9,11,12)",pKb1,11.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-aminoguanidino-",['manual_inconsistent'],1,,perrin,,B,, +perrin404,N=C(NN)Nc1ccc(N)cc1,"InChI=1S/C7H11N5/c8-5-1-3-6(4-2-5)11-7(9)12-10/h1-4H,8,10H2,(H3,9,11,12)",pKb2,12.7,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-aminoguanidino-",['manual_inconsistent'],1,,perrin,,B,, +perrin405,Nc1cccc(N)c1O,"InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2",pKaH2,2.7,23,,O,Uncertain,E16,,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin405,Nc1cccc(N)c1O,"InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2",pKaH1,5.5,23,,O,Uncertain,E16,,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin405,Nc1cccc(N)c1O,"InChI=1S/C6H8N2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H,7-8H2",pKa1,10.5,23,,O,Uncertain,E16,,,"aniline, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin406,Nc1ccc(O)c(N)c1,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",pKaH2,3.1,23,,O,Uncertain,E16,,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin406,Nc1ccc(O)c(N)c1,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",pKaH1,5.7,23,,O,Uncertain,E16,,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin406,Nc1ccc(O)c(N)c1,"InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2",pKa1,10.5,23,,O,Uncertain,E16,,,"aniline, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin407,Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKaH1,10.22,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"aniline, N'-p-aminophenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol +perrin407,Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKb1,<9,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-aminophenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin407,Nc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C12H13N3O2S/c13-9-1-3-10(4-2-9)15-11-5-7-12(8-6-11)18(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKb2,12.15,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-aminophenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin409,NC(=O)NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)",pKaH1,5.42,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,," For pK of N-(anilinomethylene)aniline at 35 deg. C in 30% dioxan, see ref. D33","aniline, 4-ureidosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin409,NC(=O)NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)",pKb,12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,," For pK of N-(anilinomethylene)aniline at 35 deg. C in 30% dioxan, see ref. D33","aniline, 4-ureidosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin410,O=C(Nc1ccccc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)",pKaH1,1.26,55,Rate of inversion of sucrose,Cat,Uncertain,A73,, For pKs of methyl derivatives see ref. A73,"aniline, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.36,10,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.28,15,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.24,20,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.17,25,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.12,30,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.06,35,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin411,Nc1ccc(C(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,14H2",pKaH1,2.02,40,"(c), I=0.002 to 0.026","O6, R4",Reliable,S4,,,"aniline, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin412,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,"InChI=1S/C13H12N2O3S/c14-19(17,18)12-8-6-11(7-9-12)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)(H2,14,17,18)",pKaH1,4.57,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-benzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin412,NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1,"InChI=1S/C13H12N2O3S/c14-19(17,18)12-8-6-11(7-9-12)15-13(16)10-4-2-1-3-5-10/h1-9H,(H,15,16)(H2,14,17,18)",pKb,12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-benzoyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin413,Oc1ccc(NCc2ccccc2)cc1,"InChI=1S/C13H13NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14-15H,10H2",pKaH1,5.1,25,"In 0.2M buffer solutions, concentration constant",From pH-dependence of oxidn.-redn. potentials,Uncertain,F16,," For pK values of N-benzylidene-2-hydroxyaniline and other Schiff’s bases, in 50% dioxan at 25 deg. C, see L4","aniline, N-benzyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin414,NS(=O)(=O)c1ccc(NOCc2ccccc2)cc1,"InChI=1S/C13H14N2O3S/c14-19(16,17)13-8-6-12(7-9-13)15-18-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17)",pKa1,3.86,,,E,Uncertain,G29,,,"aniline, N'-benzyloxy-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin414,NS(=O)(=O)c1ccc(NOCc2ccccc2)cc1,"InChI=1S/C13H14N2O3S/c14-19(16,17)13-8-6-12(7-9-13)15-18-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17)",pKb,11.77,,,E,Uncertain,G29,,,"aniline, N'-benzyloxy-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.53,25,C=3x10-4,O6,Approximate,B66,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.57,20,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.53,25,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.47,30,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.42,35,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.35,40,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.28,22,"C=2x10-4, McIlvaine's buffers, ""mixed"" constants",O5,Uncertain,G12,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.55,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin415,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.45,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.58,25,"C=3x10-4 +Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.6,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.53,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.46,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.39,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.34,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.21,24,C=0.004,E3b,Uncertain,G12,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.54,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin416,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.55,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.86,25,"C=3x10-4 +Method includes activity corrections",O5,Approximate,B66,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.95,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.88,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.8,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.73,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.66,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.8,20.5,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.7,23,C=0.004,E3b,Uncertain,G12,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.9,22.5,C=0.004,O5,Uncertain,G1,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22.5+2.5, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.95,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin417,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.8,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin418,CC(C)(C)Nc1ccc(Br)cc1,"InChI=1S/C10H14BrN/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7,12H,1-3H3",pKaH1,5.93,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, 4-bromo-N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin419,CN(C)c1ccccc1Br,"InChI=1S/C8H10BrN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3",pKaH1,4.31,25,"C=0.0015, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, 2-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin420,CN(C)c1ccc(Br)cc1,"InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3",pKaH1,4.232,25,"(m) I=0.03 to 0.10 +Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin420,CN(C)c1ccc(Br)cc1,"InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3",pKaH1,4.282,20,(c),"O1, R4",Reliable,W32,,,"aniline, 4-bromo-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin421,Cc1cc(Br)cc(C)c1N,"InChI=1S/C8H10BrN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3",pKaH1,3.54,25,"C=10-, McIlvaine buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin422,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.64,25,From overlap in methanesulphonic acid solutions,O6,Uncertain,B19,,,"aniline, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,methanesulphonic acid +perrin422,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.71,25,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"aniline, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3,H2SO4 +perrin423,COc1ccc(N)cc1Br,"InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,4.08,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin423,COc1ccc(N)cc1Br,"InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,4.09,17.5,C=0.004,E3b,Approximate,G12,,,"aniline, 3-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin424,Cc1ccc(N)cc1Br,"InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3",pKaH1,3.98,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin424,Cc1ccc(N)cc1Br,"InChI=1S/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3",pKaH1,4.04,17.5,C=0.004,E3b,Approximate,G12,,,"aniline, 3-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin425,Cc1cc(Br)ccc1N,"InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",pKaH1,3.58,25,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin426,Cc1cc(Br)cc(C)c1N(C)C,"InChI=1S/C10H14BrN/c1-7-5-9(11)6-8(2)10(7)12(3)4/h5-6H,1-4H3",pKaH1,4.36,23,"C=10.4, Mcllvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 4-bromo-N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin427,CCCCOC(=O)c1ccc(N)cc1,"InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3",pKaH1,2.472,25,(c) C=4x10-5,O1,Approximate,R23,,,"aniline, 4-butoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin428,CCCCNc1ccccc1,"InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",pKaH1,5.12,25,"C=0.002, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin428,CCCCNc1ccccc1,"InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",pKaH1,4.95,30,"Extrapolation from water, ethanol mixtures",,Uncertain,V13,,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,water ethanol +perrin429,CCCCc1ccccc1N,"InChI=1S/C10H15N/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,2-3,6,11H2,1H3",pKaH1,4.26,25,,,,K37,,,"aniline, 2-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin430,CC(C)(C)Nc1ccccc1,"InChI=1S/C10H15N/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8,11H,1-3H3",pKaH1,7,25,C=0.002,E3dg,Approximate,G21,,,"aniline, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin430,CC(C)(C)Nc1ccccc1,"InChI=1S/C10H15N/c1-10(2,3)11-9-7-5-4-6-8-9/h4-8,11H,1-3H3",pKaH1,7.1,19,C=0.002,,,V12,,,"aniline, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin431,CC(C)(C)c1ccccc1N,"InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3",pKaH1,5.03,25,C=0.001,E3dg,Approximate,G21,,,"aniline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin431,CC(C)(C)c1ccccc1N,"InChI=1S/C10H15N/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,11H2,1-3H3",pKaH1,3.78,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin432,CC(C)(C)c1cccc(N)c1,"InChI=1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3",pKaH1,4.66,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin433,CC(C)(C)c1ccc(N)cc1,"InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3",pKaH1,4.95,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin434,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,"InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3",pKaH1,8.2,25,C=0.001,E3dg,Uncertain,K58,,,"aniline, N-butyl-4-(2-dimethylaminoethoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin435,CCN(c1ccccc1)C(C)(C)C,"InChI=1S/C12H19N/c1-5-13(12(2,3)4)11-9-7-6-8-10-11/h6-10H,5H2,1-4H3",pKaH1,8.02,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-t-butyl-N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin436,CCC(C)N(C)c1ccccc1,"InChI=1S/C11H17N/c1-4-10(2)12(3)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3",pKaH1,6.03,25,,,,V10,,,"aniline, N-s-butyl-N-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin437,CN(c1ccccc1)C(C)(C)C,"InChI=1S/C11H17N/c1-11(2,3)12(4)10-8-6-5-7-9-10/h5-9H,1-4H3",pKaH1,7.39,25,C=0.001,E3dg,Approximate,G21,,,"aniline, N-t-butyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin438,Cc1ccccc1NC(C)(C)C,"InChI=1S/C11H17N/c1-9-7-5-6-8-10(9)12-11(2,3)4/h5-8,12H,1-4H3",pKaH1,6.49,25,,,,V10,,,"aniline, N-t-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.65,25,C=4x10-5,O6,Approximate,B66,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.7,20,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.64,25,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.58,30,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.53,35,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.46,40,C=4x10-5,O6,Approximate,B65,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.63,25,Few exp. details,O2,Uncertain,K21,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.71,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.6,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin439,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.57,25,I=0.02,Partition,Uncertain,W39,," pK=2.634 - 0.0148 (t – 25)+3x10-5(t - 25)^2; t=14.8, 25, 34.9 (method E; ref. P12) + - Other measurements: B104, M28","aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.46,25,"C=0.001, I=0.02",O5,Approximate,B142,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.67,25,"C=4x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,"C=4x10-4 +Method includes activity corrections",O5,Approximate,B66,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.6,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.46,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.39,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.33,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.33,25,Few exp. details,O2,Uncertain,K21,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.4,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin440,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.46,25,I=0.02,Partition,Uncertain,W39,," Other measurements: B104, M28","aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.15,25,"C=4x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.07,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.98,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.92,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.83,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.76,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4,25,"κ=2, C=0.01 to 0.02","C1, K1b",Approximate,J5,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.98,25,I=0.01 to 0.09,"O5, R4",Approximate,B66,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.07,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.05,25,"“Mixed” constant, I not stated","E3bg, O5",Uncertain,V1,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.93,25,I=0.02,Partition,Uncertain,W39,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin441,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.82,25,Few exp. details,O2,Uncertain,K21,," Other measurements: B104, M28","aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin443,Clc1ccc(C=Nc2ccccc2)cc1,InChI=1S/C13H10ClN/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-10H,pKaH1,2.8,25,"""Mixed"" constant",O6,Uncertain,C47,,,"aniline, N-4-chlorobenzylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin444,CN(C)c1cccc(Cl)c1,"InChI=1S/C8H10ClN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3",pKaH1,3.837,20,(c),"O1, R4",Reliable,W32,,,"aniline, 3-chloro-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin445,CN(C)c1ccc(Cl)cc1,"InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3",pKaH1,4.395,20,(c),"O1, R4",Reliable,W32,,,"aniline, 4-chloro-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin446,COc1cc(N)cc(Cl)c1,"InChI=1S/C7H8ClNO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3",pKaH1,3.1,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-chloro-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin447,CNc1ccc(Cl)cc1,"InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3",pKaH1,3.9,22.5,I not given,O5,Uncertain,G1,,,"aniline, 4-chloro-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22.5+2.5, +perrin448,Cc1ccc(N)cc1Cl,"InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3",pKaH1,4.05,25,,Kin,Uncertain,B82,,,"aniline, 3-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin449,CNc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3",pKaH1,-1.49,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HClO4 and acetic acid +perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.02,25,From overlap in sulphuric acid solutions,O6,Approximate,B19,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,sulphuric acid +perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.03,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,H19,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3, +perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.11,20,From overlap in nitric acid solutions,O6,Approximate,D19,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,nitric acid +perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.05,22,HCl solutions,O6,Approximate,H53,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl +perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.02,22,H2SO4 solutions,O6,Approximate,H53,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,H2SO4 +perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.46,22,DCl and D2SO4 solutions,O6,Approximate,H53,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl and D2SO4 +perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.06,25,"Trifluoroacetic acid solutions, pK of 4-nitroaniline taken=0.99",O6,Approximate,R2,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,Trifluoroacetic acid +perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.01,19,"H3PO4 solutions, pK of 4-nitroaniline taken=0.99",O6,Approximate,H43,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,19+2,H3PO4 +perrin450,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.91,25,"H2SO4 acetic acid solutions, pK of 2-nitroaniline taken=-0.17",O6,Uncertain,P6,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 and acetic acid +perrin451,Nc1ccc(Cl)c([N+](=O)[O-])c1,"InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,1.9,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"aniline, 4-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin452,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.52,24,"In HBr, taking pK of 4-nitroaniline=0.992",O6,Approximate,V16,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+2, +perrin453,N#Cc1ccccc1N,"InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2",pKaH1,0.95,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin454,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.748,25,"(m) I=0.05 +Method includes activity corrections",O5,Reliable,F14,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin454,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.76,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin454,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.81,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin454,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.7,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin455,N#Cc1ccc(N)cc1,"InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2",pKaH1,1.739,25,"(m) I=0.01 to 0.02 +Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin455,N#Cc1ccc(N)cc1,"InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2",pKaH1,1.75,25,"""Mixed"" constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin456,CN(C)c1cccc(C#N)c1,"InChI=1S/C9H10N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3",pKaH1,2.969,25,"(m) I=0.001 to 0.10 +Method includes activity corrections",O5,Reliable,F14,,,"aniline, 3-cyano-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin457,CN(C)c1ccc(C#N)cc1,"InChI=1S/C9H10N2/c1-11(2)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3",pKaH1,1.777,25,"(m) I=0.01 to 0.02 +Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-cyano-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin458,c1ccc(NC2CCCCC2)cc1,"InChI=1S/C12H17N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2",pKaH1,5.6,25,,,,V10,,,"aniline, N-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin459,CN(c1ccccc1)C1CCCCC1,"InChI=1S/C13H19N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3",pKaH1,6.35,25,,,,V10,,,"aniline, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin460,Cc1ccccc1NC1CCCCC1,"InChI=1S/C13H19N/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h5-7,10,12,14H,2-4,8-9H2,1H3",pKaH1,5.34,25,,,,V10,,,"aniline, N-cyclohexyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin461,c1ccc(NC2CCCC2)cc1,"InChI=1S/C11H15N/c1-2-6-10(7-3-1)12-11-8-4-5-9-11/h1-3,6-7,11-12H,4-5,8-9H2",pKaH1,5.3,25,,,,V10,,,"aniline, N-cyclopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin462,CN(c1ccccc1)C1CCCC1,"InChI=1S/C12H17N/c1-13(12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3",pKaH1,6.71,25,,,,V10,,,"aniline, N-cyclopentyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin463,Cc1ccccc1NC1CCCC1,"InChI=1S/C12H17N/c1-10-6-2-5-9-12(10)13-11-7-3-4-8-11/h2,5-6,9,11,13H,3-4,7-8H2,1H3",pKaH1,5.07,25,,,,V10,,,"aniline, N-cyclopentyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin464,Nc1ccc(N)c(N)c1,"InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2",pKaH1,6.1,,,,,K16,,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin464,Nc1ccc(N)c(N)c1,"InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2",pKaH2,3.7,,,,,K16,,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKaH3,1.2,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKaH2,3.6,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKaH1,5.8,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKa1,10.1,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin465,Nc1cc(N)c(O)c(N)c1O,"InChI=1S/C6H9N3O2/c7-2-1-3(8)6(11)4(9)5(2)10/h1,10-11H,7-9H2",pKa2,11.9,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin466,Nc1cc(N)c(O)c(N)c1,"InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2",pKaH3,1,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin466,Nc1cc(N)c(O)c(N)c1,"InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2",pKaH2,3.1,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin466,Nc1cc(N)c(O)c(N)c1,"InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2",pKaH1,6,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin466,Nc1cc(N)c(O)c(N)c1,"InChI=1S/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2",pKa1,10.5,23,,O,Uncertain,E16,,,"aniline, 3,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin467,Nc1ccc(Br)cc1Br,"InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.3,15,C=0.005,E3bg,Uncertain,K18,,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin468,Nc1c(Br)cccc1Br,"InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2",pKaH1,0.38,22,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin468,Nc1c(Br)cccc1Br,"InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2",pKaH1,0.35,25,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin469,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.34,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin469,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.38,23,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin469,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.6,16,C=0.005,E3bg,Uncertain,K18,,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin470,Nc1cc(Br)c(O)c(Br)c1,"InChI=1S/C6H5Br2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2",pKaH1,3.2,20,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin471,COc1c(Br)cc(N)cc1Br,"InChI=1S/C7H7Br2NO/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3",pKaH1,2.98,22,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin472,Cc1cc(Br)c(N)c(Br)c1,"InChI=1S/C7H7Br2N/c1-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3",pKaH1,0.69,21,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dibromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin473,Cc1c(Br)cc(N)cc1Br,"InChI=1S/C7H7Br2N/c1-4-6(8)2-5(10)3-7(4)9/h2-3H,10H2,1H3",pKaH1,2.87,15,"C=10-4, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dibromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin474,CCCCN(CCCC)c1ccccc1,"InChI=1S/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3",pKaH1,6.3,19,C=6x10-5,O5,Approximate,G21,,,"aniline, N,N-di-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin475,CC(C)(C)c1cc(N)cc(C(C)(C)C)c1,"InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3",pKaH1,4.97,25,,E3dg,Approximate,B149,,,"aniline, 3,5-di-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin476,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,"InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3",pKaH1,8.96,25,"I=0.7, ""mixed"" constant",E3dg,Uncertain,K58,,,"aniline, 4-[3-(dibutylamino)propoxycarbonyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin477,CC(C)(C)c1cc(N)cc(C(C)(C)C)c1[N+](=O)[O-],"InChI=1S/C14H22N2O2/c1-13(2,3)10-7-9(15)8-11(14(4,5)6)12(10)16(17)18/h7-8H,15H2,1-6H3",pKaH1,2.93,25,,O6,Approximate,B149,,,"aniline, 3,5-di-t-butyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin478,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.05,22,HCl solutions,O6,Approximate,H53,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl +perrin478,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.55,22,DCl solutions,O6,Approximate,H53,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl +perrin478,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2,25,"C=8x10-5, HCl solutions",O6,Approximate,P5,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin478,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.14,21,Neutral Red as indicator,O2,Uncertain,B104,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin479,Nc1cc(Cl)ccc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2",pKaH1,1.57,22,"C=10-4, Sorensen’s buffers, ""mixed"" constants",O5,Uncertain,G12,,,"aniline, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin480,CN(C)c1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C8H8Cl2N2O2/c1-11(2)8-6(9)3-5(12(13)14)4-7(8)10/h3-4H,1-2H3",pKaH1,-0.23,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"aniline, 2,6-dichloro-N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid +perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.61,25,From overlap in methanesulphonic acid solutions,O6,Uncertain,B19,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,methanesulphonic acid +perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.34,25,Taking pK of 4-nitroaniline=0.993,O6,Uncertain,H19,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, +perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.3,20,From overlap in nitric acid solutions,O6,Uncertain,D19,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,nitric acid +perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.16,22,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,H2SO4 +perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-2.73,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 +perrin481,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.79,25,"H2SO4, acetic acid solutions, taking pk of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,H15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 and acetic acid +perrin482,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-2.55,20,From overlap in nitric acid solutions,O6,Uncertain,D19,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,nitric acid +perrin483,CCN(CC)c1ccccc1,"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,6.61,22,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,, Other measurement: P56,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin484,CCN(CC)CCOC(=O)c1ccc(N)cc1,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",pKaH1,8.05,15,C~0.005 to 0.01,O2,Uncertain,K47,,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin484,CCN(CC)CCOC(=O)c1ccc(N)cc1,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",pKaH2,2.45,15,C~0.005 to 0.01,O2,Uncertain,K47,,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin484,CCN(CC)CCOC(=O)c1ccc(N)cc1,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",pKaH1,8.98,25,I not stated,E3bg,Uncertain,L54,,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin484,CCN(CC)CCOC(=O)c1ccc(N)cc1,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",pKaH1,8.91,25,C=0.005,E3dg,Uncertain,K58,,,"aniline, 4-(2-diethylamino)ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin485,CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C,"InChI=1S/C17H28N2O2/c1-5-19(6-2)16(11-13(3)4)12-21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16H,5-6,11-12,18H2,1-4H3",pKaH1,9.4,25,C=0.001,E3dg,Uncertain,K58,,,"aniline, 4-((2-diethylamino-4-methyl)pentyloxycarbonyl))-",['manual_no_smiles'],1,,perrin,,AH,, +perrin486,CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3",pKaH1,0.18,,"HClO4, acetic acid solutions, taking pk of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,L15,,,"aniline, N,N-diethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HClO4 and acetic acid +perrin487,CCN(CC)c1ccccc1C,"InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3",pKaH1,7.24,21,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin487,CCN(CC)c1ccccc1C,"InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3",pKaH1,7.239,25,(c) I=0.007 to 0.15,"O5, R4",Reliable,B33,,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin488,CCN(CC)c1cccc(C)c1,"InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",pKaH1,7.12,25,,O5,Uncertain,B46,,,"aniline, N,N-diethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., +perrin489,CCN(CC)c1ccc(C)cc1,"InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3",pKaH1,7.13,23,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"aniline, N,N-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin490,CCN(CC)c1ccc(N=O)cc1,"InChI=1S/C10H14N2O/c1-3-12(4-2)10-7-5-9(11-13)6-8-10/h5-8H,3-4H2,1-2H3",pKaH1,4.11,25,5% ethanol solution,O5,Uncertain,K10,,,"aniline, N,N-diethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25?,ethanol +perrin491,CCN(CC)c1ccc(S(N)(=O)=O)cc1,"InChI=1S/C10H16N2O2S/c1-3-12(4-2)9-5-7-10(8-6-9)15(11,13)14/h5-8H,3-4H2,1-2H3,(H2,11,13,14)",pKaH1,1.752,24,C=4x10-5,O6,Approximate,K40,,,"aniline, N',N'-diethylsulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,24+1, +perrin492,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKaH1,5.7,23,,O,Uncertain,E16,,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin492,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKa1,9.3,23,,O,Uncertain,E16,,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin492,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKa2,11.3,23,,O,Uncertain,E16,,,"aniline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin493,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKaH1,5.1,23,,O,Uncertain,E16,,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin493,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKa1,9.3,23,,O,Uncertain,E16,,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin493,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKa2,11.6,23,,O,Uncertain,E16,,,"aniline, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin494,CC(C)N(c1ccccc1)C(C)C,"InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3",pKaH1,7.37,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N,N-di-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin495,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.82,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.068,25,"I=0.05 +Method includes activity corrections",O5,Reliable,F14,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.15,25,I<0.01,"E1cg, R4",Reliable,B1,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.178,20,(c),"O1, R4",Reliable,W32,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.05,25.5,I=0.004,E3ah,Approximate,H16,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.15,25,"C=0.01, f+/- taken=f+/-(HCl)",E1cg,Approximate,M15,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin496,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.12,25,I=0.003 to 0.005,E3dg,Approximate,W22,," Other measurements: B104, G32, M52, P56","aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin497,CNc1ccccc1C,"InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3",pKaH1,4.62,23,I=0.01,E3ah,Approximate,H16,,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin498,CNc1cccc(C)c1,"InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3",pKaH1,5,21,I=0.01,E3ah,Approximate,H16,,,"aniline, N,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin499,CNc1ccc(C)cc1,"InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3",pKaH1,5.36,23,I=0.01,E3ah,Approximate,H16,,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin500,Cc1cccc(N)c1C,"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3",pKaH1,4.72,17,C=0.01,E3bg,Approximate,K18,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin500,Cc1cccc(N)c1C,"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3",pKaH1,4.7,25,I=0.05,O5,Approximate,B37,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin500,Cc1cccc(N)c1C,"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3",pKaH1,4.72,25,I=0.003 to 0.005,O5,Approximate,W21,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin500,Cc1cccc(N)c1C,"InChI=1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3",pKaH1,4.7,25,I=0.003 to 0.005,Kin,Uncertain,B82,,,"aniline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin501,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.89,25,I=0.05,O5,Approximate,B37,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin501,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.84,25,I=0.05,,,K37,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin501,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.89,25,I=0.05,Kin,Uncertain,B82,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin502,Cc1ccc(C)c(N)c1,"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",pKaH1,4.53,25,I=0.05,O5,Approximate,B37,," Other measurement: G32 + - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin502,Cc1ccc(C)c(N)c1,"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",pKaH1,4.57,25,I=0.003 to 0.005,E3dg,Approximate,W22,," Other measurement: G32 + - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin502,Cc1ccc(C)c(N)c1,"InChI=1S/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3",pKaH1,4.53,25,I=0.003 to 0.005,Kin,Uncertain,B82,," Other measurement: G32 + - Other measurement: G32","aniline, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin503,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.95,25,I=0.05,O5,Approximate,B37,, Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin503,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.89,25,I=0.003 to 0.005,E3dg,Approximate,W22,, Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin503,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,4.25,22,"C=10-4, McIlvaine’s buffers, “mixed” constant",O5,Uncertain,G12,, Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin503,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.95,25,"C=10-4, McIlvaine’s buffers, “mixed” constant",Kin,Uncertain,B82,, Other measurement: G32,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin504,Cc1ccc(N)cc1C,"InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3",pKaH1,5.3,17,C=0.01,E3bg,Approximate,K18,,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin504,Cc1ccc(N)cc1C,"InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3",pKaH1,5.17,25,I=0.05,O5,Approximate,B37,,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin504,Cc1ccc(N)cc1C,"InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3",pKaH1,5.17,25,I=0.05,Kin,Uncertain,B82,,,"aniline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin505,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.79,1.85,C=0.004,E3b,Approximate,G12,, Other measurement: G32,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin505,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.91,25,I=0.003 to 0.005,O5,Approximate,W21,, Other measurement: G32,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin506,CN(C)c1ccc(N)cc1,"InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3",pKaH1,6.59,25,Few details,,Uncertain,H9,,,"aniline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin507,CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1,"InChI=1S/C14H22N2O2/c1-5-14(2,10-16(3)4)18-13(17)11-6-8-12(15)9-7-11/h6-9H,5,10,15H2,1-4H3",pKaH1,8.91,25,C=0.001,E3dg,Uncertain,K58,,,"aniline, 4-((1-dimethylaminomethyl-1-methyl)propoxycarbonyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin509,CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H9N3O4/c1-9(2)7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5H,1-2H3",pKaH1,-1,25,From overlap in sulphuric acid solutions,O6,Approximate,B19,,,"aniline, N,N-dimethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,sulphuric acid +perrin510,CN(C)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3",pKaH1,2.626,25,"(m) I=0.001 to 0.10 +Method includes activity corrections",O5,Reliable,F14,,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin510,CN(C)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3",pKaH1,2.654,20,"(m) I=0.001 to 0.10 +Method includes activity corrections","O1, R4",Reliable,W32,,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin510,CN(C)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3",pKaH1,2.47,25,"(c) C=3x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,,"aniline, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin511,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.607,25,"(m) I=0.11 +Method includes activity corrections",O5,Reliable,F14,, Other measurement: K10,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin511,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.67,20,"(m) I=0.11 +Method includes activity corrections","O1, R4",Reliable,W32,, Other measurement: K10,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin511,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.92,25,"(c) C=2x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,, Other measurement: K10,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin512,Cc1c(N)ccc([N+](=O)[O-])c1C,"InChI=1S/C8H10N2O2/c1-5-6(2)8(10(11)12)4-3-7(5)9/h3-4H,9H2,1-2H3",pKaH1,1.96,25,“Mixed” constant,O5,Uncertain,W21,,,"aniline, 2,3-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin513,Cc1cc([N+](=O)[O-])cc(C)c1N,"InChI=1S/C8H10N2O2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,9H2,1-2H3",pKaH1,0.98,22,C=10-4,O6,Uncertain,G12,,,"aniline, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin514,Cc1cc(N)cc(C)c1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,9H2,1-2H3",pKaH1,2.54,20.5,"C=5x10-4, Sorensen’s buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin514,Cc1cc(N)cc(C)c1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,9H2,1-2H3",pKaH1,2.59,25,“Mixed” constant,,Uncertain,W21,,,"aniline, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin515,CN(C)c1ccc(N=O)cc1,"InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3",pKaH1,4.544,25,"(m) I=0.03 to 0.05 +Method includes activity corrections",O5,Reliable,F14,," Other measurements: K10, P56","aniline, N,N-dimethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin516,CC(C)(C)CNc1ccccc1,"InChI=1S/C11H17N/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",pKaH1,4.17,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-(2,2-dimethyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin518,CN(C)c1cccc(C(F)(F)F)c1,"InChI=1S/C9H10F3N/c1-13(2)8-5-3-4-7(6-8)9(10,11)12/h3-6H,1-2H3",pKaH1,3.27,25,"C=3x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,,"aniline, N,N-dimethyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin519,CN(C)c1ccc(C(F)(F)F)cc1,"InChI=1S/C9H10F3N/c1-13(2)8-5-3-7(4-6-8)9(10,11)12/h3-6H,1-2H3",pKaH1,2.67,25,"C=3x10-5, pK of 4-nitroaniline taken as 1.11",O6,Approximate,R22,,,"aniline, N,N-dimethyl-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.81,25,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, +perrin520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.98,22,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,H2SO4 +perrin520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.67,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 +perrin520,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.85,25,"H2SO4 acetic acid solutions, pK of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,H15,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 and acetic acid +perrin521,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.53,25,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3, +perrin521,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.42,22,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,H2SO4 +perrin521,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.03,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,D2SO4 +perrin522,CCCN(CCC)c1ccccc1,"InChI=1S/C12H19N/c1-3-10-13(11-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3",pKaH1,5.68,23,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"aniline, N,N-dipropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin523,CCOc1ccccc1N,"InChI=1S/C8H11NO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2,9H2,1H3",pKaH1,4.43,28,I=0.01,E3ah,Approximate,H16,,,"aniline, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin524,CCOc1cccc(N)c1,"InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3",pKaH1,4.13,28,I=0.01,E3ah,Approximate,H16,,,"aniline, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin524,CCOc1cccc(N)c1,"InChI=1S/C8H11NO/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2,9H2,1H3",pKaH1,4.18,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin525,CCOc1ccc(N)cc1,"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3",pKaH1,5.2,28,I=0.01,E3ah,Approximate,H16,,,"aniline, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin526,CCOC(=O)c1ccccc1N,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3",pKaH1,2.18,25,,Cat,Uncertain,C57,,,"aniline, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin527,CCOC(=O)c1ccc(N)cc1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",pKaH1,2.508,25,C=3x10-5 and 6x10-5,O1,Approximate,R23,, Other measurement: J13,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin527,CCOC(=O)c1ccc(N)cc1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",pKaH1,2.366,26,C=6x10-5,O6,Approximate,K40,, Other measurement: J13,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,26+1, +perrin527,CCOC(=O)c1ccc(N)cc1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",pKaH1,2.8,25,C=0.01,E3dg,Uncertain,K58,, Other measurement: J13,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin528,CCOC(=O)c1ccccc1N(C)C,"InChI=1S/C11H15NO2/c1-4-14-11(13)9-7-5-6-8-10(9)12(2)3/h5-8H,4H2,1-3H3",pKaH1,5.48,25,C=0.04,E3bh,Approximate,E8,,,"aniline, 2-ethoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin529,CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1,"InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20)",pKaH1,9.27,25,C=10-4,E3dg,Uncertain,K58,,,"aniline, 4-ethoxy-N-(1-(p-ethoxyphenylimino)ethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin530,CCNc1ccccc1,"InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",pKaH1,5.12,24,"I=0.002, extrapolation from water, alcohol mixtures",E3ah,Approximate,H16,,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin530,CCNc1ccccc1,"InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",pKaH1,5.12,20,I~0.01,"E2, quinh. and H, O2",Uncertain,P56,,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin531,CCc1ccccc1N,"InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3",pKaH1,4.37,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin532,CCc1cccc(N)c1,"InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3",pKaH1,4.7,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin533,CCN(C)c1ccccc1,"InChI=1S/C9H13N/c1-3-10(2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3",pKaH1,6.02,22,"I=0.002, extrapolation from water, alcohol mixtures",E3ah,Uncertain,H16,,,"aniline, N-ethyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin534,CCNc1ccccc1C,"InChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3",pKaH1,4.96,22.5,I=0.004,E3ah,Approximate,H16,,,"aniline, N-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin535,CCNc1ccc(C)cc1,"InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3",pKaH1,5.72,22,I=0.005,E3ah,Approximate,H16,,,"aniline, N-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin536,CCC(C)(CC)Nc1ccccc1,"InChI=1S/C12H19N/c1-4-12(3,5-2)13-11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3",pKaH1,6.34,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-(1-ethyl-1-methyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin536,CCC(C)(CC)Nc1ccccc1,"InChI=1S/C12H19N/c1-4-12(3,5-2)13-11-9-7-6-8-10-11/h6-10,13H,4-5H2,1-3H3",pKaH1,6.3,30,No details,,Uncertain,V13,,,"aniline, N-(1-ethyl-1-methyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin537,CCCN(CC)c1ccccc1,"InChI=1S/C11H17N/c1-3-10-12(4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3",pKaH1,6.39,22,"I=0.0008, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"aniline, N-ethyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin538,CCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H12N2O4S2/c1-2-15(11,12)10-7-3-5-8(6-4-7)16(9,13)14/h3-6,10H,2H2,1H3,(H2,9,13,14)",pKaH1,3.1,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-ethylsulphonyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin538,CCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H12N2O4S2/c1-2-15(11,12)10-7-3-5-8(6-4-7)16(9,13)14/h3-6,10H,2H2,1H3,(H2,9,13,14)",pKb,12.52,,"I=0.2 =corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-ethylsulphonyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.2,25,C=3x10-4,O6,Approximate,B66,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.25,20,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.2,25,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.12,30,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.05,35,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3,40,C=3x10-4,O6,Approximate,B65,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin539,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.96,25,C=3x10-4,E3bg,Approximate,B54,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.5,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.59,25,"C=4.5 X 10-4 +Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.66,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.57,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.48,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.42,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.37,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.41,25,Method includes activity corrections,E3bg,Approximate,B54,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin540,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.39,25,Few exp. details,O2,Uncertain,K21,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.65,25,"C=4.5 X 10-4 +Method includes activity corrections",O5,Approximate,B66,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.73,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.65,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.56,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.48,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.39,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.64,25,Method includes activity corrections,E3bg,Approximate,B54,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin541,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.53,25,Few exp. details,O2,Uncertain,K21,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin542,Nc1ccc(C=O)cc1,"InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2",pKaH1,1.76,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin544,NS(=O)(=O)c1ccc(NCc2ccco2)cc1,"InChI=1S/C11H12N2O3S/c12-17(14,15)11-5-3-9(4-6-11)13-8-10-2-1-7-16-10/h1-7,13H,8H2,(H2,12,14,15)",pKaH1,10.88,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"aniline, N'-furfuryl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol +perrin544,NS(=O)(=O)c1ccc(NCc2ccco2)cc1,"InChI=1S/C11H12N2O3S/c12-17(14,15)11-5-3-9(4-6-11)13-8-10-2-1-7-16-10/h1-7,13H,8H2,(H2,12,14,15)",pKb,11.74,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-furfuryl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin545,N=C(N)NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)",pKb1,11.25,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-guanidinosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin545,N=C(N)NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)",pKb2,13.52,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, 4-guanidinosulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin546,CCCCCCNc1ccccc1,"InChI=1S/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3",pKaH1,5.42,19,C=6x10-5,O5,Approximate,G21,,,"aniline, N-n-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin547,CCCC(C)(C)Nc1ccccc1,"InChI=1S/C12H19N/c1-4-10-12(2,3)13-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3",pKaH1,6.3,30,No details,,Uncertain,V14,,,"aniline, N-t-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin548,ONc1ccccc1,"InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H",pKaH1,3.2,,No details,O5,Uncertain,B57,,,"aniline, N-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.781,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.967,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.84,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,10.01,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.72,21,"-log f = AI^[1/3], I=0.01 to 0.02",E3a,Uncertain,K66,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.71,22,"-log f = AI^[1/3], I=0.01 to 0.02",E3a,Uncertain,K66,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.7,23,"-log f = AI^[1/3], I=0.01 to 0.02",O,Uncertain,E16,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.7,23,"-log f = AI^[1/3], I=0.01 to 0.02",O,Uncertain,E16,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.7,20,C=0.001,O5,Uncertain,S10,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.96,20,C=0.001,O5,Uncertain,S10,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.74,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.66,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.65,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin549,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.75,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.17,21,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.87,22,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.37,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.815,20,"I=0.1 (KCl), concentration constants",E1dg,Approximate,W36,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.3,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.83,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.25,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin550,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.9,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.29,24.5,C=0.004,E3b,Approximate,G12,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.5,21,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.3,22,"-log f = AI^[1/3], I=0.02",E3a,Uncertain,K66,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.5,23,"-log f = AI^[1/3], I=0.02",O,Uncertain,E16,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,23?, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.3,23,"-log f = AI^[1/3], I=0.02",O,Uncertain,E16,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,23?, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.65,25,"“Mixed” constants, I not stated",O5,Uncertain,V1,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.55,25,"“Mixed” constants, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.38,not_stated,C=0.005,E3bg,Uncertain,P4,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.4,not_stated,C=0.005,E3bg,Uncertain,P4,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin551,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.7,25,"In 0.2 M buffer solutions, concentration constant",pH dependence of oxidn.-redn. potentials,Uncertain,F16,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin552,Cc1cc(N)c(O)cc1C,"InChI=1S/C8H11NO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,9H2,1-2H3",pKaH1,5.26,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin552,Cc1cc(N)c(O)cc1C,"InChI=1S/C8H11NO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,9H2,1-2H3",pKa1,10.42,20,C=0.001,E3bg,Approximate,S49,,,"aniline, 2-hydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin553,OCCNc1ccccc1,"InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2",pKaH1,4.06,not_stated,I not stated,O5,Uncertain,M48,,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin554,Cc1ccccc1NCCO,"InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)10-6-7-11/h2-5,10-11H,6-7H2,1H3",pKaH1,4.18,not_stated,I not stated,O5,Uncertain,M48,,,"aniline, N-(2-hydroxyethyl)-o-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin555,NS(=O)(=O)c1ccc(NCCO)cc1,"InChI=1S/C8H12N2O3S/c9-14(12,13)8-3-1-7(2-4-8)10-5-6-11/h1-4,10-11H,5-6H2,(H2,9,12,13)",pKaH1,10.92,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"aniline, N'-(2-hydroxy)ethyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin555,NS(=O)(=O)c1ccc(NCCO)cc1,"InChI=1S/C8H12N2O3S/c9-14(12,13)8-3-1-7(2-4-8)10-5-6-11/h1-4,10-11H,5-6H2,(H2,9,12,13)",pKb,11.7,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-(2-hydroxy)ethyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin556,CNc1ccc(O)cc1,"InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3",pKaH1,5.9,25,"In 0.2 M buffer solutions, concentration constant",pH-dependence of oxidn.-redn. potentials,Uncertain,F16,,,"aniline, 4-hydroxy-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin557,Nc1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)",pKaH1,4.121,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin557,Nc1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)",pKa1,9.146,20,C=0.005,E3bg,Approximate,P22,,,"aniline, 2-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.6,25,C=2x10-4,O6,Approximate,B66,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.61,20,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.55,25,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.49,30,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.43,35,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin558,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.37,40,C=2x10-4,O6,Approximate,B65,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.61,25,"C=2x10-4 +Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.66,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.59,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.45,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.38,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.68,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin559,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.5,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.78,25,"C=5x10-4 +Method includes activity corrections",O4,Approximate,B66,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.87,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.79,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.71,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.65,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.58,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.8,22.5,Method includes activity corrections,O5,Uncertain,G1,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22.5+2.5, +perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.84,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin560,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.75,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin561,CC(C)CNc1ccccc1,"InChI=1S/C10H15N/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKaH1,4.43,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin562,CC(C)CN(C)c1ccccc1,"InChI=1S/C11H17N/c1-10(2)9-12(3)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3",pKaH1,5.2,25,,,,V10,,,"aniline, N-isobutyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin563,CC(C)Nc1ccccc1,"InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3",pKaH1,5.77,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin563,CC(C)Nc1ccccc1,"InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3",pKaH1,5.5,25,Insufficient details,E,Uncertain,B4,,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin564,CC(C)c1ccccc1N,"InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3",pKaH1,4.42,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin565,CC(C)c1cccc(N)c1,"InChI=1S/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3",pKaH1,4.67,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin566,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,3,20,"C=0.02, solution also contained ethanol",E3dg,Uncertain,D3,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin566,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,6.59,20,"C=0.02, solution also contained ethanol",E3dg,Uncertain,D3,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.56,20,I=0.01,E3ah,Approximate,H16,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.52,25,"C=2x10-4 +Method includes activity corrections",O5,Approximate,B66,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.61,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.52,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.45,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.35,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.28,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.59,25,"""Mixed"" constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin567,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.45,25,"""Mixed"" constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.24,22,I=0.01,E3ah,Approximate,H16,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.2,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.23,25,"C=2x10-4 +Method includes activity corrections",O5,Approximate,B66,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.3,20,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.23,25,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.15,30,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.08,35,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin568,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,3.99,40,Method includes activity corrections,O5,Approximate,B65,,,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.31,25,I=0.003 to 0.017,"E3cg, R2c",Approximate,G63,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.33,22.5,I=0.01,E3ah,Approximate,H16,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.34,25,"C=3x10-4 +Method includes activity corrections",O5,Approximate,B66,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.44,20,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.34,25,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.24,30,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.16,35,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.08,40,Method includes activity corrections,O5,Approximate,B65,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.43,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.4,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin569,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.3,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,, Other measurement: B104,"aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin570,COC(=O)c1ccccc1N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",pKaH1,2.23,25,,Cat.,Uncertain,C57,,,"aniline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin571,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.55,25,"C=0.001, I=0.02",O5,Approximate,B142,, Other measurement: C57,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin571,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.44,25,m=0.03,E3bh,Approximate,C40,, Other measurement: C57,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin572,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.465,25,C=3x10-5,O1,Approximate,R23,, Other measurement: J13,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin572,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.404,25,C=6x10-5,O6,Approximate,K40,, Other measurement: J13,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin573,COC(=O)c1ccccc1N(C)C,"InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3",pKaH1,3.78,25,,Cat.,Uncertain,C57,,,"aniline, 2-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin574,COC(=O)c1cccc(N(C)C)c1,"InChI=1S/C10H13NO2/c1-11(2)9-6-4-5-8(7-9)10(12)13-3/h4-7H,1-3H3",pKaH1,3.86,25,,Cat.,Uncertain,C57,,,"aniline, 3-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin575,COC(=O)c1ccc(N(C)C)cc1,"InChI=1S/C10H13NO2/c1-11(2)9-6-4-8(5-7-9)10(12)13-3/h4-7H,1-3H3",pKaH1,2.52,25,,Cat.,Uncertain,J13,,,"aniline, 4-methoxycarbonyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin576,CNc1ccccc1C(=O)OC,"InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3",pKaH1,3.53,25,,Cat.,Uncertain,C57,,,"aniline, 2-methoxycarbonyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin577,CNc1ccc(C(=O)OC)cc1,"InChI=1S/C9H11NO2/c1-10-8-5-3-7(4-6-8)9(11)12-2/h3-6,10H,1-2H3",pKaH1,2.32,25,,Cat.,Uncertain,J13,,,"aniline, 4-methoxycarbonyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin578,COc1ccc(N(C)C)cc1,"InChI=1S/C9H13NO/c1-10(2)8-4-6-9(11-3)7-5-8/h4-7H,1-3H3",pKaH1,5.854,25,"(m) I=0.05 to 0.10 +Method includes activity corrections",O5,Reliable,F14,,,"aniline, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin578,COc1ccc(N(C)C)cc1,"InChI=1S/C9H13NO/c1-10(2)8-4-6-9(11-3)7-5-8/h4-7H,1-3H3",pKaH1,5.893,20,(c),R4,Reliable,W32,,,"aniline, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin579,COc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3",pKaH1,2.11,25,"C=0.001, I=0.02",O5,Approximate,B142,,,"aniline, 3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin580,CONc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O3S/c1-12-9-6-2-4-7(5-3-6)13(8,10)11/h2-5,9H,1H3,(H2,8,10,11)",pKa1,4.27,,,E,Uncertain,G29,,,"aniline, N'-methoxy-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin580,CONc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O3S/c1-12-9-6-2-4-7(5-3-6)13(8,10)11/h2-5,9H,1H3,(H2,8,10,11)",pKb,12.03,,,E,Uncertain,G29,,,"aniline, N'-methoxy-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.848,25,I<0.01,"E1cg, R4",Reliable,B1,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.84,25,I=0.004 to 0.013,"E3cg, R2c",Approximate,G63,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.86,25,I=0.003 to 0.005,E3dg,Approximate,W22,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.82,27,"I=0.01, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin581,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.75,31.5,"I=0.01, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,," Other measurements: B104, G32, M52, P56","aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.39,25,I=0.01,E3ah,Approximate,H16,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.45,25,"C=5x10-4 +Method includes activity corrections",O5,Approximate,B66,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.52,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.44,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.36,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.27,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.18,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.42,25,I=0.05,O5,Approximate,B37,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.44,25,"I=0, to 0.005003",E3dg,Approximate,W22,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin582,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.39,25,Few exp. details,O2,Uncertain,K21,," Other measurements: G32, M28, M52, V1","aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.69,25,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.6,31,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.7,25,"C=0.001, I=0.02",O5,Approximate,B142,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.73,25,"C=5x10-4 +Method includes activity corrections",O5,Approximate,B66,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.8,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.72,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.64,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.56,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.48,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.73,25,I=0.05,O5,Approximate,B37,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.66,24.5,"C=5x10-4, McIlvaine’s buffers, “mixed” constant",O5,Uncertain,G12,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin583,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.68,25,Few exp. details,O2,Uncertain,K21,," Other measurements: B105, G32, K37, M52, V1","aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.1,25,I=0.002 to 0.006,"E3cg, R2c",Approximate,G63,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,24,I=0.01,E3ah,Approximate,H16,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.03,25,"C=3x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,25,"C=5x10-4 +Method includes activity corrections",O5,Approximate,B66,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.16,20,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.07,25,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.99,30,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.9,35,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.83,40,Method includes activity corrections,O5,Approximate,B65,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,25,I=0.05,O5,Approximate,B37,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.11,25,"κ=2, C=0.01 to 0.02","C1, K1b",Approximate,J5,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.11,25,I=0.003 to 0.005,E3dg,Approximate,W22,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,25,Few exp. details,O2,Uncertain,K21,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.21,20,"I=0.1 (KCl), concentration constant",E1dg,Approximate,W36,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.15,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin584,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.1,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,," Other measurements: B105, G32, P56","aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-3.96,25,From overlap in methanesulphonic acid solutions,O6,Uncertain,B19,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,methanesulphonic acid +perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.44,25,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, +perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.45,22,H2SO4 solutions,O6,Uncertain,H53,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,H2SO4 +perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.04,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 +perrin585,Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.57,25,"H2SO4, acetic acid solutions pK of 4-chloro-2-nitroaniline taken=-1.03",O6,Uncertain,H15,,,"aniline, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 and acetic acid +perrin586,Cc1cc([N+](=O)[O-])ccc1N,"InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3",pKaH1,1.04,24.5,C=2x10-4,O6,Uncertain,G12,,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin587,Cc1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,1.64,20,"C=5x10-4, Sorensen’s buffers, ""mixed"" constant",O5,Uncertain,G12,,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin587,Cc1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,1.5,25,“Mixed” constant,O5,Uncertain,W21,,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin588,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,3.03,17,C=0.005,E3bg,Approximate,K18,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin588,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,2.96,25,C=0.005,O6,Approximate,K21,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin589,CCCN(C)c1ccccc1,"InChI=1S/C10H15N/c1-3-9-11(2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3",pKaH1,5.67,23,"I=0.0009, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"aniline, N-methyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin591,CS(=O)(=O)c1cccc(N)c1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,2.58,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,K38,,,"aniline, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin591,CS(=O)(=O)c1cccc(N)c1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,2.561,25,"C=3x10-5, taking pK of 4-nitroaniline=0.99",O6,Approximate,B84,,,"aniline, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin592,CS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,1.35,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,K38,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin592,CS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,1.364,25,"C=3x10-5, taking pK of 4-nitroaniline=0.99",O6,Approximate,B84,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin593,CSc1cccc(N)c1,"InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4,25,C=0.02,E3bg,Approximate,B84,,,"aniline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin594,CSc1ccc(N)cc1,"InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,4.35,25,C=0.02,E3bg,Approximate,B84,,,"aniline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.26,25,C=2x10-4,O6,Approximate,B66,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.24,20,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.26,25,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.28,30,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.3,35,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.32,40,C=2x10-4,O6,Approximate,B65,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,25,From overlap in sulphuric acid solutions,O6,Approximate,B19,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,sulphuric acid +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,25,Taking pK of 4-nitroaniline=0.99,O6,Approximate,H19,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.28,20,From overlap in nitric acid solutions,O6,Approximate,D19,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,nitric acid +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.31,22,HCl and H2SO4 solutions,O6,Approximate,H53,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,HCl and H2SO4 +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,0.3,22,DCl and D2SO4 solutions,O6,Approximate,H53,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,DCl and D2SO4 +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.25,25,"C=2x10-4, HCl solutions",O6,Approximate,P5,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.25,25,"Taking pK of 4-nitroaniline=0.99, trifluoroacetic acid solutions",O6,Approximate,R2,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,trifluoroacetic acid +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.36,25,Trichloroacetic acid solutions,O6,Approximate,R2,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,Trichloroacetic acid +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.22,19,"H3PO4 solutions, taking pK of 4-nitroaniline=0.99",O6,Approximate,H43,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,19+2,H3PO4 +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.26,25,Few exp. details,O6,Uncertain,K21,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin595,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,25,"H2SO4, acetic acid solutions pK of 4-chloro-nitroaniline taken=1.03",O6,Uncertain,H15,," Other measurements: B140, V1, W39","aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 and acetic acid +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.466,25,"(m) m=1.6x10-4, I=0.002 to 0.06 +Method includes activity corrections",O5,Reliable,F14,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.47,25,"C=0.001, I=0.02",O5,Approximate,B142,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,25,"C=4x10-5, pK of 4-nitroaniline taken as 0.99",O5,Approximate,R22,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,C=4x10-4,O6,Approximate,B66,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.52,20,C=4x10-4,O6,Approximate,B65,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,C=4x10-4,O6,Approximate,B65,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.35,35,C=4x10-4,O6,Approximate,B65,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.29,40,C=4x10-4,O6,Approximate,B65,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,25,C=4x10-4,O6,Approximate,B19,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.41,22,HCl solutions,O6,Approximate,H53,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,HCl +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.97,22,DCl solutions,O6,Approximate,H53,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,DCl +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,3,22,D2SO4 solutions,O6,Approximate,H53,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.43,,HCl solutions,O6,Uncertain,B96,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH2,-13.21,18,H2SO4 solutions,O6,Uncertain,B91,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,Few exp. details,O6,Uncertain,K21,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.57,25,I=0.002 to 0.1,"O5, R4",Approximate,B33,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.6,20,"I=0.1 (KCl), concentration constant E1dg",E1dg,Approximate,W36,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.52,25,"“Mixed” Constant, I not stated",O5,Uncertain,V1,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin596,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,25,"“Mixed” Constant, I not stated",E3bg,Uncertain,V1,, Other measurement: B140,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1,25,C=7x10-5,O6,Approximate,B66,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.04,20,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1,25,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.97,30,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.93,35,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.89,40,C=7x10-5,O6,Approximate,B65,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.02,25,C=7x10-5,O6,Approximate,B19,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.03,20,C=7x10-5,O6,Approximate,D19,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.96,22,HCl solutions,O6,Approximate,H53,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.53,22,DCl solutions,O6,Approximate,H53,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1,25,"C=8x10-5, HCl solutions",O6,Approximate,P5,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.954,,HCl solutions,O6,Uncertain,B95,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.21,21,C=5x10-4,O6,Uncertain,G12,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.99,25,Few exp. details,O6,Uncertain,K21,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.11,25,Few exp. details,O6,Uncertain,H19,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3, +perrin597,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.13,25,"“Mixed” Constant, I not stated",O5,Uncertain,V1,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin598,O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H",pKaH1,-6.2,20,"Taking pK of 2,4-dichloro-6-nitroaniline=-3.30",O6,Uncertain,D19,,,"aniline, 4-nitro-N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.4 to -2.9,25,Medium affects spectrum,O6,Uncertain,B19,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.5,25,Taking pK of 4-nitroaniline=0.993,O6,Uncertain,H19,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,25+3, +perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.5,22,"H2SO, solutions",O6,Uncertain,H53,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,22+2,H2SO +perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.23,22,D2SO4 solutions,O6,Uncertain,H53,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,22+2,D2SO4 +perrin599,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.35,25,"HCl solutions, pK of 4-chloro-2-nitroaniline=-0.91",O6,Uncertain,B44,,,"aniline, N-(4-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp.,HCl +perrin600,CCCN(CCC)c1ccc(N=O)cc1,"InChI=1S/C12H18N2O/c1-3-9-14(10-4-2)12-7-5-11(13-15)6-8-12/h5-8H,3-4,9-10H2,1-2H3",pKaH1,4.17,25,5% ethanol solution,O5,Uncertain,K10,,,"aniline, 4-nitroso-N,N-di-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25?,ethanol +perrin601,CCC(C)(C)Nc1ccccc1,"InChI=1S/C11H17N/c1-4-11(2,3)12-10-8-6-5-7-9-10/h5-9,12H,4H2,1-3H3",pKaH1,6.75,25,No details,,Uncertain,V14,,,"aniline, N-t-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin602,CC(C)(C)CNc1ccccc1,"InChI=1S/C11H17N/c1-11(2,3)9-12-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",pKaH1,4.26,18,No details,,Uncertain,V14,,,"aniline, N-neopentyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin603,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.77,22,HCl solutions,O6,Approximate,H53,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl +perrin603,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,1.31,22,DCl solutions,O6,Approximate,H53,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl +perrin603,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.79,25,"C=5x10-5, HCl solutions",O6,Approximate,P5,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin604,CC(=Nc1ccccc1)Nc1ccccc1,"InChI=1S/C14H14N2/c1-12(15-13-8-4-2-5-9-13)16-14-10-6-3-7-11-14/h2-11H,1H3,(H,15,16)",pKaH1,8.298,,I=0.003,E3bh,Reliable,S29,,,"aniline, N-(1-phenyliminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin605,NS(=O)(=O)c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-17(15,16)12-8-6-11(7-9-12)14-10-4-2-1-3-5-10/h1-9,14H,(H2,13,15,16)",pKaH1,9.6,,"Corrected from 50% ethanol, using calibration curve",E3bg,Uncertain,B47,,,"aniline, N'-phenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol +perrin605,NS(=O)(=O)c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-17(15,16)12-8-6-11(7-9-12)14-10-4-2-1-3-5-10/h1-9,14H,(H2,13,15,16)",pKb,11.85,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-phenyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin606,CCCOC(=O)c1ccc(N)cc1,"InChI=1S/C10H13NO2/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3",pKaH1,2.487,25,C=6x10-5,O1,Approximate,R23,,,"aniline, 4-propoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin607,CCCNc1ccccc1,"InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3",pKaH1,5.04,24,"I=0.002, extrapolation from water, ethanol mixtures","E3ah, E3bg",Uncertain,H16,,,"aniline, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin607,CCCNc1ccccc1,"InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3",pKaH1,4.79,25,"I=0.002, extrapolation from water, ethanol mixtures",,Approximate,W43,,,"aniline, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin608,CCCc1ccccc1N,"InChI=1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3",pKaH1,4.36,25,,,,K37,,,"aniline, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin609,C#CCNc1ccccc1,"InChI=1S/C9H9N/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7,10H,8H2",pKaH1,3.06,25,,E3dg,Uncertain,W43,,,"aniline, N-prop-2-ynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin610,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pKaH1,8.43,,C=0.0025 pK for HL=H+ + L-,E3bh,Uncertain,B47,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin610,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pKb1,11.42,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin610,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pKb2,13,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin610,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pKaH1,8.64,20,C=0.0025 pK for HL=H+ + L-,E3dg,Approximate,G40,,,"aniline, N-2-pyridyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin611,Nc1ccccc1S(N)(=O)=O,"InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,1,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin612,Nc1cccc(S(N)(=O)=O)c1,"InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.9,25,"C=0.004, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,Z6,,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin612,Nc1cccc(S(N)(=O)=O)c1,"InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.84,25,"“Mixed” constant, I not stated",O5,Uncertain,V1,,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin612,Nc1cccc(S(N)(=O)=O)c1,"InChI=1S/C6H8N2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.9,25,"“Mixed” constant, I not stated",E3bg,Uncertain,V1,,,"aniline, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.058,24,C=6x10-5,O6,Approximate,K40,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.3,20,C=0.025,E3bg,Approximate,A36,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.26,20,C=0.025,E3bg,Approximate,A36,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.02,25,C=5x10-5,O6,Approximate,G49,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKb,11.9,25,C=5x10-5,O5,Uncertain,R25,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.59,25,C=5x10-5,O5,Uncertain,R25,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,room_temp., +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.43,,C=5x10-5,E3bh,Uncertain,B47,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKb,11.64,,C=5x10-5,"E3bh, C",Uncertain,B47,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.7,20,C=0.0025 pK for HL=H+ + L-,,Uncertain,G40,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin613,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKaH1,2.1,25,"C=0.004, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,Z6,,,"aniline, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin616,Cc1cccc(C)c1N(C)C,"InChI=1S/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3",pKaH1,5.82,25,"C=0.001, extrapolation from water, ethanol mixtures",E3dg,Approximate,G21,,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin616,Cc1cccc(C)c1N(C)C,"InChI=1S/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3",pKaH1,5.3,25,"C=0.001, extrapolation from water, ethanol mixtures",,Uncertain,K37,,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin617,Cc1cc(C)c(C)c(N)c1C,"InChI=1S/C10H15N/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,11H2,1-4H3",pKaH1,4.3,25,I=0.003 to 0.005,O5,Approximate,W21,,,"aniline, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin618,Cc1c(C)c([N+](=O)[O-])c(C)c(C)c1N,"InChI=1S/C10H14N2O2/c1-5-7(3)10(12(13)14)8(4)6(2)9(5)11/h11H2,1-4H3",pKaH1,2.36,25,“Mixed” constant,O5,Uncertain,W21,,,"aniline, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin619,Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C13H14N2O2S/c1-10-4-2-3-5-13(10)15-11-6-8-12(9-7-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKaH1,9.96,,"Corrected from 50% ethanol, using calibration curve",E3bg,Uncertain,B47,,,"aniline, N'-o-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol +perrin619,Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C13H14N2O2S/c1-10-4-2-3-5-13(10)15-11-6-8-12(9-7-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKb,11.96,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-o-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin620,Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1,"InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-11-5-7-13(8-6-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKaH1,9.74,,"Corrected from 50% ethanol, using calibration curve",E3bg,Uncertain,B47,,,"aniline, N'-m-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol +perrin620,Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1,"InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-11-5-7-13(8-6-11)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKb,11.89,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-m-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin621,Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H14N2O2S/c1-10-2-4-11(5-3-10)15-12-6-8-13(9-7-12)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKaH1,9.82,,"Corrected from 50% ethanol, using calibration curve",E3bg,Uncertain,B47,,,"aniline, N'-p-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,AH,,50% ethanol +perrin621,Cc1ccc(Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C13H14N2O2S/c1-10-2-4-11(5-3-10)15-12-6-8-13(9-7-12)18(14,16)17/h2-9,15H,1H3,(H2,14,16,17)",pKb,11.85,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"aniline, N'-p-tolyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin622,Nc1cccc(C(F)(F)F)c1,"InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2",pKaH1,3.49,25,"C=3x10-5, pK of aniline taken as 4.57",O5,Approximate,R22,,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin623,Nc1ccc(C(F)(F)F)cc1,"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",pKaH1,2.45,25,"C=3x10-5, pK of 4-nitroaniline taken as 0.99",O6,Approximate,R22,,,"aniline, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin624,Cc1ccccc1N(C)C,"InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3",pKaH1,5.94,20,I=0.0025,E3ah,Approximate,H16,, Other measurement: G32,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin624,Cc1ccccc1N(C)C,"InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3",pKaH1,6.11,25,I=0.003 to 0.005,E3dg,Approximate,W22,, Other measurement: G32,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin625,Cc1cccc(N(C)C)c1,"InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3",pKaH1,5.344,25,"I=0.05, +Method includes activity corrections",O5,Reliable,F14,,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin625,Cc1cccc(N(C)C)c1,"InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3",pKaH1,5.24,25,No details,,Uncertain,H16,,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin626,Cc1ccc(N(C)C)cc1,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",pKaH1,5.627,25,"I=0.05 +Method includes activity corrections",O5,Reliable,F14,, Other measurement: P56,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin626,Cc1ccc(N(C)C)cc1,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",pKaH1,5.612,20,(c),"O1, R4",Reliable,E32,, Other measurement: P56,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin626,Cc1ccc(N(C)C)cc1,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",pKaH1,5.56,21.5,I=0.0013,E3ah,Approximate,H16,, Other measurement: P56,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin627,CNc1c(C)cccc1C,"InChI=1S/C9H13N/c1-7-5-4-6-8(2)9(7)10-3/h4-6,10H,1-3H3",pKaH1,6.12,25,C=0.001,E3dg,Approximate,G21,,,"aniline, N,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin628,Cc1cc(C)c(N)c(C)c1,"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",pKaH1,4.38,25,I=0.05,O5,Approximate,B37,,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin628,Cc1cc(C)c(N)c(C)c1,"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",pKaH1,4.37,25,I=0.003 to 0.005,E3dg,Approximate,W22,,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin629,Cc1cc(N)cc(C)c1C,"InChI=1S/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3",pKaH1,5.12,20.5,,E3b,Approximate,G12,,,"aniline, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin630,C[Si](C)(C)c1cccc(N)c1,"InChI=1S/C9H15NSi/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3",pKaH1,4.64,25,,E3bg,Approximate,B53,,,"aniline, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin631,C[Si](C)(C)c1ccc(N)cc1,"InChI=1S/C9H15NSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3",pKaH1,4.36,25,,E3bg,Approximate,B53,,,"aniline, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin632,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.41,25,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3,H2SO4 +perrin633,C[Si](C)(C)CNc1ccccc1,"InChI=1S/C10H17NSi/c1-12(2,3)9-11-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3",pKb,8.7,25,Few details,E3bg,Uncertain,N28,,,"aniline, N-(trimethylsilylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,room_temp., +perrin634,N#[N+]c1ccc(N)cc1,"InChI=1S/C6H6N3/c7-5-1-3-6(9-8)4-2-5/h1-4H,7H2/q+1",pKaH1,-4.71,25,"H2SO4 solutions, H0 function used",O6,Uncertain,L32,,,4-Aminobenzenediazonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin635,C[N+](C)(C)c1cccc(N)c1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.26,,Taking pK of 3-nitroaniline=2.62,O6,Uncertain,R21,,,3-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin635,C[N+](C)(C)c1cccc(N)c1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.22,25,"I=0.1(KCl), concentration constant",E3b,Approximate,W35,,,3-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin635,C[N+](C)(C)c1cccc(N)c1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,1.983,25,"As dihydrochloride, in aq. HCl solutions","O6, R4",Reliable,W33,,,3-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,25+0.5,HCl +perrin636,C[N+](C)(C)c1ccc(N)cc1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.51,,Taking pK of 3-nitroaniline=2.62,O6,Uncertain,R21,,,4-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin636,C[N+](C)(C)c1ccc(N)cc1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.146,25,"As dihydrochloride, in aq. HCl solutions","O6, R4",Reliable,W33,,,4-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,25+0.5,HCl +perrin636,C[N+](C)(C)c1ccc(N)cc1,"InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1",pKaH1,2.44,25,"I=0.1(KCl), concentration constant",E3b,Approximate,W35,,,4-Aminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin637,CC[N+]([O-])(CC)c1ccccc1,"InChI=1S/C10H15NO/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,4.53,20,,E,,N31,,,"N,N-Diethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin638,C[N+](C)([O-])c1ccccc1,"InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,4.21,20,,E,,N31,,,"N,N-Dimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin639,CN(C)c1cccc([N+](C)(C)C)c1,"InChI=1S/C11H19N2/c1-12(2)10-7-6-8-11(9-10)13(3,4)5/h6-9H,1-5H3/q+1",pKaH1,2.6,,Taking of 3-nitroaniline=2.62,O6,Uncertain,R21,,,3-Dimethylaminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin639,CN(C)c1cccc([N+](C)(C)C)c1,"InChI=1S/C11H19N2/c1-12(2)10-7-6-8-11(9-10)13(3,4)5/h6-9H,1-5H3/q+1",pKaH1,2.269,20,"As dihydrochloride, in aq. HCl solutions","O6, R4",Reliable,W33,,,3-Dimethylaminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,HCl +perrin640,CN(C)c1ccc([N+](C)(C)C)cc1,"InChI=1S/C11H19N2/c1-12(2)10-6-8-11(9-7-10)13(3,4)5/h6-9H,1-5H3/q+1",pKaH1,2.64,,Taking of 3-nitroaniline=2.62,O6,Uncertain,R21,,,4-Dimethylaminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin640,CN(C)c1ccc([N+](C)(C)C)cc1,"InChI=1S/C11H19N2/c1-12(2)10-6-8-11(9-7-10)13(3,4)5/h6-9H,1-5H3/q+1",pKaH1,2.336,20,"As dihydrochloride, in aq. HCl solutions","O6, R4",Reliable,W33,,,4-Dimethylaminophenyltrimethylammonium ion,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,HCl +perrin641,Cc1ccccc1[N+](C)(C)[O-],"InChI=1S/C9H13NO/c1-8-6-4-5-7-9(8)10(2,3)11/h4-7H,1-3H3",pKaH1,4.78,20,,E,,N31,,,"N,N,2-Trimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin642,Cc1ccc([N+](C)(C)[O-])cc1,"InChI=1S/C9H13NO/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7H,1-3H3",pKaH1,4.32,20,,E,,N31,,,"N,N,4-Trimethylaniline N-oxide","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin643,C[N+](C)(C)c1cccc(O)c1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H",pKaH1,7.982,25,"I=0.005 to 0.02, in tris(hydroxymethyl)aminomethane buffers","O6, R4",Approximate,W33,,,3-Hydroxyphenyltrimethylammonium chloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+0.5, +perrin644,C[N+](C)(C)c1ccc(O)cc1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKaH1,8.203,25,"I=0.005 to 0.02, in tris(hydroxymethyl)aminomethane buffers","O6, R4",Approximate,W33,,,4-Hydroxyphenyltrimethylammonium chloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+0.5, +perrin645,Nc1cccc2cc3ccccc3cc12,"InChI=1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2",pKaH1,4.1,25,"I=0.3, ""mixed"" constant",Method not stated,Uncertain,H66,," For pKs of 1-amino-, of 2-amino- and 9-amino- anthracene in 50% ethanol, see ref. E23","anthracene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin646,c1ccc(/N=N/c2ccccc2)cc1,InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+,pKaH1,-2.48,25,H2SO4 solutions,O6,Uncertain,K39,,,Azobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3,H2SO4 +perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.82,25,C=2x10-5 to 5x10-5,O6,Approximate,B19,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.76,22,HCl solutions,O6,Approximate,H53,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl +perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.79,22,H2SO4 solutions,O6,Approximate,H53,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,H2SO4 +perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,3.33,22,DCl solutions,O6,Approximate,H53,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl +perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,3.32,22,D2SO4 solutions,O6,Approximate,H53,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,D2SO4 +perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.9,25,"""Mixed"" constant",O5,Uncertain,B150,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp., +perrin647,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.8,10.5,C=2x10-5 to 5x10-5,O6,Uncertain,H19,," For pKs of some N-substituted-4-aminoazobenzenes in 50% ethanol, see ref. R18","azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin648,Cc1cccc(/N=N/c2ccc(N)cc2)c1,"InChI=1S/C13H13N3/c1-10-3-2-4-13(9-10)16-15-12-7-5-11(14)6-8-12/h2-9H,14H2,1H3/b16-15+",pKaH1,2.88,25,"""Mixed"" constant",O5,Uncertain,B150,,,"azobenzene, 4-amino-3'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., +perrin649,Cc1ccc(/N=N/c2ccc(N)cc2)cc1,"InChI=1S/C13H13N3/c1-10-2-6-12(7-3-10)15-16-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3/b16-15+",pKaH1,3.04,25,"""Mixed"" constant",O5,Uncertain,B150,,,"azobenzene, 4-amino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., +perrin650,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,"InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+",pKaH1,1.52,,C=5x10-6,O6,Uncertain,H19,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin650,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,"InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+",pKaH1,0.99,22,HCl solutions,O6,Approximate,H53,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,HCl +perrin650,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,"InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+",pKaH1,1.55,22,DCl solutions,O6,Approximate,H53,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2,DCl +perrin652,CN(C)c1ccc(/N=N/c2cccc(C(=O)O)c2)cc1,"InChI=1S/C15H15N3O2/c1-18(2)14-8-6-12(7-9-14)16-17-13-5-3-4-11(10-13)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.64,not_stated,Visual matching,O,Uncertain,H35,,,"azobenzene, 3-carboxy-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin653,CN(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1,"InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.35,not_stated,Visual matching,O,Uncertain,H35,,,"azobenzene, 4-carboxy-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin654,O=C(O)c1ccccc1/N=N/c1ccc(O)cc1,"InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+",pKaH1,-1.26,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 2-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 +perrin654,O=C(O)c1ccccc1/N=N/c1ccc(O)cc1,"InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+",pKa2,8.2,25,“Mixed” constant,O5,Uncertain,K39,,,"azobenzene, 2-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3 (assumed), +perrin655,O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C13H10N2O3/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17)18/h1-8,16H,(H,17,18)/b15-14+",pKaH1,-1.64,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 +perrin655,O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C13H10N2O3/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17)18/h1-8,16H,(H,17,18)/b15-14+",pKa2,7.9,25,“Mixed” constant,O5,Uncertain,K39,,,"azobenzene, 4-carboxy-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3 (assumed), +perrin656,CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1,"InChI=1S/C14H14ClN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+",pKaH1(50% ethanol),2,,C=10-4,O6,Uncertain,R28,,,"azobenzene, 4-chloro-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin656,CN(C)c1ccc(/N=N/c2ccc(Cl)cc2)cc1,"InChI=1S/C14H14ClN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+",pKaH2,-4.72,,Aqueous H2SO4 solutions,O5,Uncertain,R28,,,"azobenzene, 4-chloro-4'-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin657,CCN(CC)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C16H19N3O/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(20)12-8-14/h5-12,20H,3-4H2,1-2H3/b18-17+",pKaH1,-1.89,20,In aq. HCl solutions,O6,,M37,,,"azobenzene, 4-diethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin658,CCN(CC)c1ccc(/N=N/c2ccc(C(=O)OC)cc2)cc1,"InChI=1S/C18H21N3O2/c1-4-21(5-2)17-12-10-16(11-13-17)20-19-15-8-6-14(7-9-15)18(22)23-3/h6-13H,4-5H2,1-3H3/b20-19+",pKaH1,-2.7,20,In aq. HCl solutions,O6,,M37,,,"azobenzene, 4-diethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.299,18,C=10-6,O6,Approximate,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.226,25,C=10-6,O6,Approximate,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.122,35,C=10-6,O6,Approximate,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH2,-1.3,20,C=10-6,O6,Uncertain,K21,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.5,25,“Mixed” constant,O5,Uncertain,K39,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, +perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH2,-4.37,25,Aqueous H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3 (assumed),H2SO4 +perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1(50% ethanol),2.27,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH2,-4.5,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin659,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,3.29,18,C=10-6,O6,Uncertain,G61,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKaH2,-1.81,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 +perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKaH1,3.4,25,“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3 (assumed), +perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKa1,8.6,25,“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3 (assumed), +perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKaH2,2.95,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin660,CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1,"InChI=1S/C14H15N3O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(18)10-6-12/h3-10,18H,1-2H3/b16-15+",pKaH1,-2.3,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin661,CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1,"InChI=1S/C14H14IN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+",pKaH1(50% ethanol),2.06,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin661,CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1,"InChI=1S/C14H14IN3/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,1-2H3/b17-16+",pKaH2,-4.94,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin662,COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C15H17N3O/c1-18(2)14-8-4-12(5-9-14)16-17-13-6-10-15(19-3)11-7-13/h4-11H,1-3H3/b17-16+",pKaH1(50% ethanol),2.35,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin662,COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C15H17N3O/c1-18(2)14-8-4-12(5-9-14)16-17-13-6-10-15(19-3)11-7-13/h4-11H,1-3H3/b17-16+",pKaH2,-2.13,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin663,COC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C16H17N3O2/c1-19(2)15-10-8-14(9-11-15)18-17-13-6-4-12(5-7-13)16(20)21-3/h4-11H,1-3H3/b18-17+",pKaH1,2.6,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin663,COC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C16H17N3O2/c1-19(2)15-10-8-14(9-11-15)18-17-13-6-4-12(5-7-13)16(20)21-3/h4-11H,1-3H3/b18-17+",pKaH2,-3.1,20,"I=0.1(for K1), in aq. HCl solutions (for K2)","O5, O6",,M37,,,"azobenzene, 4-dimethylamino-4'-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin664,Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C15H17N3/c1-12-4-6-13(7-5-12)16-17-14-8-10-15(11-9-14)18(2)3/h4-11H,1-3H3/b17-16+",pKaH1(50% ethanol),2.31,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin664,Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1,"InChI=1S/C15H17N3/c1-12-4-6-13(7-5-12)16-17-14-8-10-15(11-9-14)18(2)3/h4-11H,1-3H3/b17-16+",pKaH2,-3.63,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin665,CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C14H14N4O2/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)18(19)20/h3-10H,1-2H3/b16-15+",pKaH1(50% ethanol),1.81,,C=10-4,O5,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin665,CN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C14H14N4O2/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)18(19)20/h3-10H,1-2H3/b16-15+",pKaH2,-6.69,,Aqueous H2SO4 solutions,O6,Uncertain,R28,,,"azobenzene, 4-dimethylamino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin666,Oc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+",pKaH1,-0.93,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,25+3,H2SO4 +perrin666,Oc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+",pKa1,8.2,25,“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,25+3 (assumed), +perrin667,Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,"InChI=1S/C17H20N2O/c1-10-6-11(2)16(12(3)7-10)18-19-17-13(4)8-15(20)9-14(17)5/h6-9,20H,1-5H3/b19-18+",pKaH1,-1.3,25,H2SO4 solutions,O6,Uncertain,K39,,,"azobenzene, 4-hydroxy-2,2',4',6,6'-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 +perrin667,Cc1cc(C)c(/N=N/c2c(C)cc(O)cc2C)c(C)c1,"InChI=1S/C17H20N2O/c1-10-6-11(2)16(12(3)7-10)18-19-17-13(4)8-15(20)9-14(17)5/h6-9,20H,1-5H3/b19-18+",pKa1,9.1,25,“Mixed” constants,O5,Uncertain,K39,,,"azobenzene, 4-hydroxy-2,2',4',6,6'-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3 (assumed), +perrin668,O=[N+]([O-])c1ccc(/N=N/c2ccccc2)cc1,InChI=1S/C12H9N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H/b14-13+,pKaH1,-3.47,25,Taking pK of 4-nitroaniline=0.99,O6,Uncertain,H19,," For pKs of azobenzene and derivatives containing one or more of the following groups-acetyl, bromo, cyano, ethoxy, hydroxy, methoxy, methyl, nitro-in 20% ethanol see refs. J4 and Y5","azobenzene, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+3, +perrin669,COS(=O)(=O)[O-].C[N+](C)(C)c1ccc(N=Nc2ccccc2)cc1,"InChI=1S/C15H18N3.CH4O4S/c1-18(2,3)15-11-9-14(10-12-15)17-16-13-7-5-4-6-8-13;1-5-6(2,3)4/h4-12H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1",pKaH1,-3.04,25,No details,O6,Uncertain,J4,,,"4-Phenylazo-N,N,N-trimethylanilinium, methyl sulphate-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin671,N=C(N)c1ccccc1,"InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)",pKaH1,11.6,20,"C=0.1, “mixed” constant",E3bg,Uncertain,A47,," For pKs of substituted benzamidine and cinnamidine, in 50% ethanol, see refs. L56, L57","benzene, amidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin672,CC(O)(C(=N)N)c1ccccc1,"InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)",pKaH1,10.96,25,"I=0.1, “mixed” constant","E3bg, R3h",Approximate,G41,,,"benzene, (1-amidino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin672,CC(O)(C(=N)N)c1ccccc1,"InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)",pKa1,12.72,25,"I=0.1, “mixed” constant","E3bg, R3h",Approximate,G41,,,"benzene, (1-amidino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin673,N=C(N)C(O)c1ccccc1,"InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)",pKaH1,10.82,25,"I=0.1, ""mixed"" constants","E3bg, R3h",Approximate,G41,,,"benzene, (C-amidino-C-hydroxy)methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin673,N=C(N)C(O)c1ccccc1,"InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)",pKa1,12.52,25,"I=0.1, ""mixed"" constants","E3bg, R3h",Approximate,G41,,,"benzene, (C-amidino-C-hydroxy)methyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin674,CCC(O)(C(=N)N)c1ccccc1,"InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)",pKaH1,11.06,25,"I=0.1, ""mixed"" constants","E3bg, R3h",Approximate,G41,,,"benzene, (1-amidino-1-hydroxy)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin674,CCC(O)(C(=N)N)c1ccccc1,"InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)",pKa1,12.86,25,"I=0.1, ""mixed"" constants","E3bg, R3h",Approximate,G41,,,"benzene, (1-amidino-1-hydroxy)propyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin675,CC(N)CCc1ccccc1,"InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3",pKaH1,9.79,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (3-amino)butyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin676,CC(N)CCc1ccc(O)cc1,"InChI=1S/C10H15NO/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,12H,2-3,11H2,1H3",pKaH1,9.14,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(3-amino)butyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin677,NCCCCc1ccccc1,"InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2",pKaH1,10.36,25,C=0.02,E3dh,Approximate,C9,,,"benzene, (4-amino)butyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin678,CC(N)c1ccccc1,"InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3",pKaH1,9.08,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin678,CC(N)c1ccccc1,"InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3",pKaH1,9.59,17,C=0.01,E3dg,Approximate,K19,,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.96,19,C=0.01,E3dg,Approximate,G21,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.84,25,C=0.01,E3dg,Approximate,G21,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.83,25,C=0.0006 to 0.002,E3d,Approximate,L14,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.79,25,C=0.02,E3dh,Approximate,C9,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.86,20,"C=0.01, I=0.1, “mixed” constants",,Approximate,L31,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin679,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.78,,C=5x10-6,E3cg,Uncertain,T15,, Other measurement: B11,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin680,NCCc1ccc(O)c(O)c1,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",pKaH1,8.93,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin680,NCCc1ccc(O)c(O)c1,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",pKaH1,8.92,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin680,NCCc1ccc(O)c(O)c1,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",pKaH1,8.87,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin680,NCCc1ccc(O)c(O)c1,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",pKa1,10.63,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino)ethyl-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.22,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.77,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.53,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,O4,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKa1,10.78,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,O4,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.3,25,"C=0.01, I=0.1, “mixed” constants",E3bh,Uncertain,O4,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin681,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKa1,10.9,25,"C=0.01, I=0.1, “mixed” constants",E3bh,Uncertain,O4,,,"benzene, 1-(2-amino)ethyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin682,CCC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C10H15NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,10,12-14H,2,11H2,1H3",pKaH1,8.42,25,"C=0.0006 to 0.002, neutral mol. unstable",E3d,Uncertain,L14,,,"benzene, 1-(2-amino-1-hydroxy)butyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin683,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,8.9,,c5x10-6,E3cg,Uncertain,T15,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa1,8.58,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa1,8.9,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa1,8.73,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa2,9.78,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa2,9.34,0,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa3,10.69,0,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKaH1,3.3,25,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa2,8.82,25,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin684,NCC(O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",pKa3,9.98,25,"(-)-noradrenaline, I=0.06, ""mixed"" constants, no indication of correction for overlap",E3bg,Uncertain,A64,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin685,NCC(O)c1cccc(O)c1,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2",pKaH1,8.67,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin686,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKaH1,8.81,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin686,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKaH1,9.53,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin686,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKa1,9.7,20,"C=0.01, I=0.1, “mixed” constant",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin687,NC(Cc1ccccc1)=NO,"InChI=1S/C8H10N2O/c9-8(10-11)6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)",pKaH1,5.2,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, (2-amino-2-hydroxyimino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin688,NC(=NO)c1ccccc1,"InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)",pKaH1,4.95,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, C-amino-C-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin688,NC(=NO)c1ccccc1,"InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)",pKaH1,4.79,20,C=0.006,E3bg,Approximate,A39,,,"benzene, C-amino-C-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin689,Cc1ccccc1C(N)=NO,"InChI=1S/C8H10N2O/c1-6-4-2-3-5-7(6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)",pKaH1,3.99,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, 1-(C-amino-C-hydroxyiminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin690,Cc1ccc(C(N)=NO)cc1,"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(9)10-11/h2-5,11H,1H3,(H2,9,10)",pKaH1,5.1,25,"C=0.001, I~0.006",E3bg,Approximate,P8,,,"benzene, 1-(C-amino-C-hydroxyiminomethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin691,CC(C)NCC(O)c1cccc(N)c1,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH1,9.6,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Approximate,L31,,,"benzene, 1-amino-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin691,CC(C)NCC(O)c1cccc(N)c1,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH2,4.22,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Approximate,L31,,,"benzene, 1-amino-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin692,CC(N)C(O)c1ccccc1,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3",pKaH1,9.44,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Approximate,L31,,,"benzene, (2-amino-1-hydroxy)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin693,CC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3",pKaH1,8.45,25,"C=0.0006 to 0.002, neutral mol. unstable",E3d,Uncertain,L14,,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin693,CC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3",pKaH1,8.85,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin693,CC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3",pKaH1,8.75,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin693,CC(N)C(O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3",pKa1,9.75,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Uncertain,L31,,,"benzene, 1-(2-amino-1-hydroxy)propyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin694,CC(N)C(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3",pKaH1,8.7,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino-1-hydroxy)propyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin695,CC(CN)c1ccccc1,"InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,10.38,20,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin695,CC(CN)c1ccccc1,"InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,10.27,25,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin696,C[Si](C)(CN)c1ccccc1,"InChI=1S/C9H15NSi/c1-11(2,8-10)9-6-4-3-5-7-9/h3-7H,8,10H2,1-2H3",pKb,3.64,25,,E3bg,Uncertain,N28,,,"benzene, Si-aminomethyldimethylsilyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,room_temp., +perrin697,CC(C)(CN)c1ccccc1,"InChI=1S/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",pKaH1,10.13,20,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-aminomethyl)isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin697,CC(C)(CN)c1ccccc1,"InChI=1S/C10H15N/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",pKaH1,10.03,25,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-aminomethyl)isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin698,CC(N)CCCc1ccccc1,"InChI=1S/C11H17N/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9,12H2,1H3",pKaH1,9.99,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (4-amino)pentyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin699,NCCCCCc1ccccc1,"InChI=1S/C11H17N/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,12H2",pKaH1,10.44,25,C=0.02,E3dh,Approximate,C9,,,"benzene, (5-amino)pentyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin700,CC(N)CCCc1ccc(O)cc1,"InChI=1S/C11H17NO/c1-9(12)3-2-4-10-5-7-11(13)8-6-10/h5-9,13H,2-4,12H2,1H3",pKaH1,9.4,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(4-amino)pentyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin701,NC(CCc1ccccc1)CCc1ccccc1,"InChI=1S/C17H21N/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10,17H,11-14,18H2",pKaH1,8.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (3-amino-5-phenyl)pentyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol +perrin702,NC(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C15H17N/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12,16H2",pKaH1,8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (2-amino-3-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol +perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,10.13,20,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,10.03,25,C=0.01,E3dg,Approximate,G21,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,9.77,25,C=0.0006 to 0.002,E3dg,Approximate,L14,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,9.98,20,C=0.013,E3dg,Approximate,K19,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin703,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",pKaH1,9.93,20,"C=0.01, I=0.1, ""mixed"" constants",E3dg,Approximate,L31,,,"benzene, (2-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin704,NCCCc1ccccc1,"InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2",pKaH1,10.16,25,C=0.02,E3dh,Approximate,C9,,,"benzene, (3-amino)propyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin705,COc1ccc(CC(C)N)cc1OC,"InChI=1S/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7-8H,6,12H2,1-3H3",pKaH1,9.6,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino)propyl-3,4-dimethoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin706,CC(N)Cc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3",pKaH1,9.31,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino)propyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin707,COc1ccc(CC(C)N)cc1,"InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3",pKaH1,9.53,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino)propyl-4-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin708,CC(N)Cc1ccc2c(c1)OCO2,"InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3",pKaH1,9.67,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-(2-amino)propyl-3,4-methylenedioxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin709,CN(CCCc1ccccc1)C(C1CCCCC1)C1CCCCC1,"InChI=1S/C23H37N/c1-24(19-11-14-20-12-5-2-6-13-20)23(21-15-7-3-8-16-21)22-17-9-4-10-18-22/h2,5-6,12-13,21-23H,3-4,7-11,14-19H2,1H3",pKaH1,7.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E19,,,"benzene, 3-[(biscyclohexylmethyl)methylamino]propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin710,CCC(OC(=O)c1ccccc1)C(N(C)C)N(C)C,"InChI=1S/C15H24N2O2/c1-6-13(14(16(2)3)17(4)5)19-15(18)12-10-8-7-9-11-12/h7-11,13-14H,6H2,1-5H3",pKaH1,9.16,,C=0.001,E3dg,Uncertain,K58,,,"benzene, [1-(bisdimethylaminomethyl)propoxycarbonyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin711,CCN(CC)CCOC(=O)c1ccc(Br)cc1,"InChI=1S/C13H18BrNO2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3",pKaH1,8.12,25,C=0.002,O4,Uncertain,R30,,,"benzene, 1-bromo-4-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin712,CCCCOc1cccc(C(=O)OCCN(CC)CC)c1,"InChI=1S/C17H27NO3/c1-4-7-12-20-16-10-8-9-15(14-16)17(19)21-13-11-18(5-2)6-3/h8-10,14H,4-7,11-13H2,1-3H3",pKaH1,8.11,25,C=0.002,O4,Uncertain,R30,,,"benzene, 1-n-butoxy-3-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin713,CCCCOc1ccc(C(=O)OCCN2CCCCC2)cc1,"InChI=1S/C18H27NO3/c1-2-3-14-21-17-9-7-16(8-10-17)18(20)22-15-13-19-11-5-4-6-12-19/h7-10H,2-6,11-15H2,1H3",pKaH1,8.3,25,C=0.001,O4,Uncertain,R30,,,"benzene, 1-n-butoxy-4-piperidylethoxycarbonyl-",['manual_inconsistent'],1,,perrin,,AH,Room, +perrin714,NC(=O)c1ccccc1,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",pKaH1,-1.85,18,Aqueous H2SO4 solutions,O6,Uncertain,E10,,,"benzene, carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+3,H2SO4 +perrin715,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.6,18,Aqueous H2SO4 solutions,O6,Uncertain,E10,,,"benzene, 1-carbamoyl-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+3,H2SO4 +perrin716,NC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-2.58,18,"From pK of p-methoxybenzamide, using Hammett sigma values",,Uncertain,E10,,,"benzene, 1-carbamoyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin717,CCN(CC)CCOC(=O)c1ccc(Cl)cc1,"InChI=1S/C13H18ClNO2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10H2,1-2H3",pKaH1,8.08,25,C=0.002,O4,Uncertain,R30,,,"benzene, 1-chloro-4-diethylaminoethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin718,N=C(N)Nc1ccc(Cl)cc1,"InChI=1S/C7H8ClN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)",pKaH1,10.6,22.5,I not given,O5,Uncertain,G1,,,"benzene, 1-chloro-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22.5+2.5, +perrin719,N=C(c1ccccc1)c1ccccc1Cl,"InChI=1S/C13H10ClN/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,15H",pKb,8.41,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-chloro-2-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin720,N=C(c1ccccc1)c1cccc(Cl)c1,"InChI=1S/C13H10ClN/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,15H",pKb,8.31,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-chloro-3-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin721,CN(C(=N)N)c1ccc(Cl)cc1,"InChI=1S/C8H10ClN3/c1-12(8(10)11)7-4-2-6(9)3-5-7/h2-5H,1H3,(H3,10,11)",pKaH1,12.6,22.5,I not given,O5,Uncertain,G1,,,"benzene, 1-chloro-4-N^1-methylguanidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,22.5+2.5, +perrin722,CNC(=N)Nc1ccc(Cl)cc1,"InChI=1S/C8H10ClN3/c1-11-8(10)12-7-4-2-6(9)3-5-7/h2-5H,1H3,(H3,10,11,12)",pKaH1,10.85,22.5,I not given,O5,Uncertain,G1,,,"benzene, 1-chloro-4-N^3-methylguanidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,22.5+2.5, +perrin723,NC(=O)NN=Cc1ccc(Cl)cc1,"InChI=1S/C8H8ClN3O/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)",pKaH1,-1.15,,"In HCl or HClO4 solutions, 1.0 M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-chloro-4-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 +perrin724,CC(Cc1ccccc1)NCCC#N,"InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3",pKaH1,7.23,25,C=0.01,E3bg,Approximate,S75,,,"benzene, 2-(N-(2-cyano)ethyl)aminopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin726,c1ccc(CCNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C23H25N/c1-4-10-20(11-5-1)16-17-24-23(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2",pKaH1,6.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (2-(dibenzylmethyl)aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin727,c1ccc(CCCNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C24H27N/c1-4-11-21(12-5-1)17-10-18-25-24(19-22-13-6-2-7-14-22)20-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2",pKaH1,7.2,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (3-(dibenzylmethyl)aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin728,CCN(CC)CC(C)(C)COC(=O)c1ccccc1,"InChI=1S/C16H25NO2/c1-5-17(6-2)12-16(3,4)13-19-15(18)14-10-8-7-9-11-14/h7-11H,5-6,12-13H2,1-4H3",pKaH1,9.58,25,C=0.001,E3dg,Uncertain,K58,,,"benzene, (3-diethylamino-2,2-dimethyl)propoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin729,CCN(CC)CCCOC(=O)C=Cc1ccccc1,"InChI=1S/C16H23NO2/c1-3-17(4-2)13-8-14-19-16(18)12-11-15-9-6-5-7-10-15/h5-7,9-12H,3-4,8,13-14H2,1-2H3",pKaH1,9.71,25,C=0.001,E3dg,Uncertain,K58,,,"benzene, 2-[3-(diethylamino)propoxycarbonyl]vinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin730,CC(CO)NCCc1ccc(O)c(O)c1,"InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3",pKaH1,8.87,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin730,CC(CO)NCCc1ccc(O)c(O)c1,"InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3",pKaH1,8.72,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin730,CC(CO)NCCc1ccc(O)c(O)c1,"InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3",pKa1,9.87,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin731,CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1,"InChI=1S/C14H23NO3/c1-8(2)13(15-9(3)4)14(18)10-5-6-11(16)12(17)7-10/h5-9,13-18H,1-4H3",pKaH1,8.91,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino-3-methyl)butyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin731,CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1,"InChI=1S/C14H23NO3/c1-8(2)13(15-9(3)4)14(18)10-5-6-11(16)12(17)7-10/h5-9,13-18H,1-4H3",pKaH1,8.85,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino-3-methyl)butyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin731,CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1,"InChI=1S/C14H23NO3/c1-8(2)13(15-9(3)4)14(18)10-5-6-11(16)12(17)7-10/h5-9,13-18H,1-4H3",pKa1,10,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-isopropylamino-3-methyl)butyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin733,Oc1ccc(C(O)CNc2ccccc2)cc1O,"InChI=1S/C14H15NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,14-18H,9H2",pKaH1,8.89,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-phenylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin733,Oc1ccc(C(O)CNc2ccccc2)cc1O,"InChI=1S/C14H15NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,14-18H,9H2",pKaH1,8.85,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-phenylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin733,Oc1ccc(C(O)CNc2ccccc2)cc1O,"InChI=1S/C14H15NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h1-8,14-18H,9H2",pKa1,10.03,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-phenylamino)ethyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin734,CC(CO)NCCc1ccc(O)c(O)c1,"InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3",pKaH1,8.57,25,"C=0.0006 to 0.002, neutral mol. unstable",E3d,Uncertain,L14,,,"benzene, 1,2-dihydroxy-4-(1-hydroxy-2-propylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin735,N=C(c1ccccc1)c1ccc(O)cc1O,"InChI=1S/C13H11NO2/c14-13(9-4-2-1-3-5-9)11-7-6-10(15)8-12(11)16/h1-8,14-16H",pKb,9,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1,3-dihydroxy-4-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin736,Cc1cc(O)cc(O)c1C(=N)c1ccccc1,"InChI=1S/C14H13NO2/c1-9-7-11(16)8-12(17)13(9)14(15)10-5-3-2-4-6-10/h2-8,15-17H,1H3",pKb,7.25,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1,5-dihydroxy-2-iminobenzyl-3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin737,CNCCc1ccc(O)c(O)c1,"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",pKaH1,8.78,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin737,CNCCc1ccc(O)c(O)c1,"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",pKaH1,8.86,,"I=0.1, “mixed” constant",O5,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin737,CNCCc1ccc(O)c(O)c1,"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",pKaH1,8.9,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin737,CNCCc1ccc(O)c(O)c1,"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",pKa1,10.61,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Uncertain,L31,,,"benzene, 1,2-dihydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin738,CNC(C)Cc1ccc(OC)c(OC)c1,"InChI=1S/C12H19NO2/c1-9(13-2)7-10-5-6-11(14-3)12(8-10)15-4/h5-6,8-9,13H,7H2,1-4H3",pKaH1,9.81,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1,2-dimethoxy-4-(2-methylamino)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin739,CC(C(O)c1ccccc1)N(C)C,"InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3",pKaH1,9.56,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin739,CC(C(O)c1ccccc1)N(C)C,"InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3",pKa1,9.76,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin,,A,, +perrin743,CC(Cc1ccccc1)N(C)C,"InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3",pKaH1,9.4,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (2-dimethylamino)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin744,CC(C)NCC(O)c1cccc(F)c1,"InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.48,20,"C=0.01, I=0.1, ""mixed"" constants",E3bg,Approximate,L31,,,"benzene, 1-fluoro-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin745,NCCCCCCCCCCCCCCCCC(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C31H49N/c32-26-20-12-10-8-6-4-2-1-3-5-7-9-11-15-25-31(27-29-21-16-13-17-22-29)28-30-23-18-14-19-24-30/h13-14,16-19,21-24,31H,1-12,15,20,25-28,32H2",pKaH1,5.4,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzene, (2-hexadecylamino-3-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol +perrin746,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pKaH1,3.03,20,,E3b,Uncertain,A21,,,"benzene, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin746,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pKa1,12.45,20,,E3b,Uncertain,A21,,,"benzene, hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin747,CNCC(O)c1cccc(O)c1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3",pKaH1,8.86,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-hydroxy-3-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin747,CNCC(O)c1cccc(O)c1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3",pKaH1,8.89,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-hydroxy-3-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin748,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,8.9,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin748,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,8.62,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin748,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,9.59,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin748,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKa1,9.71,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin749,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKaH1,9.57,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin749,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKa1,9.78,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin750,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,9.61,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin750,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKa1,9.7,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,A,, +perrin751,N=C(c1ccccc1)c1ccccc1O,"InChI=1S/C13H11NO/c14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15/h1-9,14-15H",pKb,9,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-hydroxy-2-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin752,N=C(c1ccccc1)c1cccc(O)c1,"InChI=1S/C13H11NO/c14-13(10-5-2-1-3-6-10)11-7-4-8-12(15)9-11/h1-9,14-15H",pKb,6.92,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-hydroxy-3-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin753,N=C(c1ccccc1)c1ccc(O)cc1,"InChI=1S/C13H11NO/c14-13(10-4-2-1-3-5-10)11-6-8-12(15)9-7-11/h1-9,14-15H",pKb,7.55,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-hydroxy-4-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin754,COc1cc(O)ccc1C(=N)c1ccccc1,"InChI=1S/C14H13NO2/c1-17-13-9-11(16)7-8-12(13)14(15)10-5-3-2-4-6-10/h2-9,15-16H,1H3",pKb,8.01,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-hydroxy-4-iminobenzyl-3-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin755,CC(C)NCC(=O)c1ccc(O)cc1,"InChI=1S/C11H15NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,12-13H,7H2,1-2H3",pKaH1,7.64,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin755,CC(C)NCC(=O)c1ccc(O)cc1,"InChI=1S/C11H15NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,12-13H,7H2,1-2H3",pKaH1,7.53,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin755,CC(C)NCC(=O)c1ccc(O)cc1,"InChI=1S/C11H15NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,12-13H,7H2,1-2H3",pKa1,9.58,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(isopropylamino)acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin756,CC(C)NCCc1ccc(O)cc1,"InChI=1S/C11H17NO/c1-9(2)12-8-7-10-3-5-11(13)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3",pKaH1,9.7,,"I=0.1, ""mixed"" constant",O5,Uncertain,L31,,,"benzene, 1-hydroxy-4-(2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin756,CC(C)NCCc1ccc(O)cc1,"InChI=1S/C11H17NO/c1-9(2)12-8-7-10-3-5-11(13)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3",pKaH1,9.49,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin756,CC(C)NCCc1ccc(O)cc1,"InChI=1S/C11H17NO/c1-9(2)12-8-7-10-3-5-11(13)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3",pKa1,10.75,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Uncertain,L31,,,"benzene, 1-hydroxy-4-(2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin757,CNCC(O)c1ccccc1,"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3",pKaH1,9.31,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, (1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin758,CNCCc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3",pKaH1,9.36,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, 1-hydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin761,NC(=O)NN=CC1C=CC=CC1O,"InChI=1S/C8H11N3O2/c9-8(13)11-10-5-6-3-1-2-4-7(6)12/h1-7,12H,(H3,9,11,13)",pKaH1,-1.3,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-hydroxy-2-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 +perrin762,N=C(c1ccccc1)c1ccccc1,"InChI=1S/C13H11N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H",pKb,6.82,,C=0.004,"E, g",Uncertain,C56,,,"benzene, iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin763,COc1ccc(C(=N)c2ccccc2)c(OC)c1,"InChI=1S/C15H15NO2/c1-17-12-8-9-13(14(10-12)18-2)15(16)11-6-4-3-5-7-11/h3-10,16H,1-2H3",pKb,5.7,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2,4-dimethoxy-",['manual_no_smiles'],1,,perrin,,B,, +perrin764,Cc1ccc(C(=N)c2ccccc2)c(C)c1,"InChI=1S/C15H15N/c1-11-8-9-14(12(2)10-11)15(16)13-6-4-3-5-7-13/h3-10,16H,1-2H3",pKb,7.21,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2,4-dimethyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin765,Cc1ccc(C)c(C(=N)c2ccccc2)c1,"InChI=1S/C15H15N/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h3-10,16H,1-2H3",pKb,7.21,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, +perrin766,Cc1cccc(C)c1C(=N)c1ccccc1,"InChI=1S/C15H15N/c1-11-7-6-8-12(2)14(11)15(16)13-9-4-3-5-10-13/h3-10,16H,1-2H3",pKb,7.71,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2,6-dimethyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin767,Cc1cc(C)cc(C(=N)c2ccccc2)c1,"InChI=1S/C15H15N/c1-11-8-12(2)10-14(9-11)15(16)13-6-4-3-5-7-13/h3-10,16H,1-2H3",pKb,6.82,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-3,5-dimethyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin768,COc1ccccc1C(=N)c1ccccc1,"InChI=1S/C14H13NO/c1-16-13-10-6-5-9-12(13)14(15)11-7-3-2-4-8-11/h2-10,15H,1H3",pKb,6.71,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2-methoxy-",['manual_no_smiles'],1,,perrin,,B,, +perrin769,COc1cccc(C(=N)c2ccccc2)c1,"InChI=1S/C14H13NO/c1-16-13-9-5-8-12(10-13)14(15)11-6-3-2-4-7-11/h2-10,15H,1H3",pKb,7.41,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-3-methoxy-",['manual_no_smiles'],1,,perrin,,B,, +perrin770,Cc1ccccc1C(=N)c1ccccc1,"InChI=1S/C14H13N/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10,15H,1H3",pKb,7.21,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1-iminobenzyl-2-methyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin771,N=COCc1ccccc1,"InChI=1S/C8H9NO/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7,9H,6H2",pKaH1,5.8,,"C=0.14, as hydrochloride, ""mixed"" constant",E3bg,Uncertain,E12,,,"benzene, iminomethoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin772,CC(C)NCCc1ccccc1,"InChI=1S/C11H17N/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3",pKaH1,10.02,20,"C=0.01, I=0.1, ""mixed"" constant",E3bg,Approximate,L31,,,"benzene, (2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin773,COC1C=CC=CC1C=NNC(N)=O,"InChI=1S/C9H13N3O2/c1-14-8-5-3-2-4-7(8)6-11-12-9(10)13/h2-8H,1H3,(H3,10,12,13)",pKaH1,-1.15,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-methoxy-2-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 +perrin774,COC1=CCC(C=NNC(N)=O)C=C1,"InChI=1S/C9H13N3O2/c1-14-8-4-2-7(3-5-8)6-11-12-9(10)13/h2,4-7H,3H2,1H3,(H3,10,12,13)",pKaH1,-1.2,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-methoxy-4-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 +perrin775,CNCCCCc1ccccc1,"InChI=1S/C11H17N/c1-12-10-6-5-9-11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10H2,1H3",pKaH1,10.8,23,I=0.01,E3ah,Approximate,H16,,,"benzene, (4-methylamino)butyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin776,CNCCc1ccccc1,"InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3",pKaH1,10.08,25,C=0.02,E3dh,Approximate,C9,,,"benzene, (2-methylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin776,CNCCc1ccccc1,"InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3",pKaH1,10.31,,C=5x10-6,E3cg,Uncertain,T15,,,"benzene, (2-methylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin777,CNC(C)Cc1ccccc1,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKaH1,9.87,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin778,CNCCCc1ccccc1,"InChI=1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3",pKaH1,10.64,22.5,I=0.01,E3ah,Approximate,H16,,,"benzene, (3-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin779,CNCC(C)c1ccccc1,"InChI=1S/C10H15N/c1-9(8-11-2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKaH1,9.88,25,C=0.0006 to 0.002,E3d,Approximate,L14,,,"benzene, (1-methyl-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin780,Cc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKaH1,-3.3,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"benzene, 1-methyl-4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HClO4 and acetic acid +perrin781,NC(=O)NN=CC1C=CC=CC1[N+](=O)[O-],"InChI=1S/C8H10N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-7H,(H3,9,11,13)",pKaH1,-1.2,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, 1-nitro-2-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 +perrin782,NC(=O)NN=Cc1ccccc1,"InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)",pKaH1,-1.05,,"In HCl or HClO4 solutions, 0.1M in semicarbazide hydrochloride",O6,Uncertain,W44,,,"benzene, semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,HClO4 +perrin783,OC1=CC(O)C(=NCc2ccccc2)C(O)=C1,"InChI=1S/C13H13NO3/c15-10-6-11(16)13(12(17)7-10)14-8-9-4-2-1-3-5-9/h1-7,11,15-17H,8H2",pKb,8.8,,C=0.004,"E, g",Uncertain,C56,,,"benzene, 1,3,5-trihydroxy-2-iminobenzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin784,N#[N+]c1ccccc1,InChI=1S/C6H5N2/c7-8-6-4-2-1-3-5-6/h1-5H/q+1,pKaH1,11.08,0,,C1,Uncertain,D12,,,Benzenediazonium ion,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.62,25,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.32,35,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.33,25,C=0.02,E3dh,Approximate,C9,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.35,25,C=0.02,E3bg,Approximate,R24,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.29,20,No details given,E3d,Uncertain,H6,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin785,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.46,30,"I=1, ""mixed"" constant",E3bg,Uncertain,G35,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,30?, +perrin786,c1ccc(COc2ccc(CNC(Cc3ccccc3)Cc3ccccc3)cc2)cc1,"InChI=1S/C29H29NO/c1-4-10-24(11-5-1)20-28(21-25-12-6-2-7-13-25)30-22-26-16-18-29(19-17-26)31-23-27-14-8-3-9-15-27/h1-19,28,30H,20-23H2",pKaH1,6.65,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, p-benzoxy-N-(dibenzylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol +perrin787,CN(Cc1ccccc1)C(C1CCCCC1)C1CCCCC1,"InChI=1S/C21H33N/c1-22(17-18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2,5-6,11-12,19-21H,3-4,7-10,13-17H2,1H3",pKaH1,7.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(biscyclohexylmethyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin788,COc1ccc(CN(C)C(C2CCCCC2)C2CCCCC2)cc1,"InChI=1S/C22H35NO/c1-23(17-18-13-15-21(24-2)16-14-18)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-16,19-20,22H,3-12,17H2,1-2H3",pKaH1,7.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(biscyclohexylmethyl)methyl-p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin789,CC(O)CN(Cc1ccccc1)CC(C)O,"InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3",pKaH1,7.5,,No details,,Uncertain,B81,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin790,CCCCOc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C26H31NO/c1-2-3-18-28-26-16-14-24(15-17-26)21-27-25(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-17,25,27H,2-3,18-21H2,1H3",pKaH1,6.65,not_stated,Probably in 5%,E3b,Uncertain,E4,,,"benzylamine, p-butoxy-N-(dibenzylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin791,NCc1ccccc1Cl,"InChI=1S/C7H8ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2",pKaH1,5.2,,No details,,,W7,,,"benzylamine, o-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin792,Clc1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C22H22ClN/c23-21-13-11-20(12-14-21)17-24-22(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,22,24H,15-17H2",pKaH1,6.1,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, p-chloro-N-(dibenzylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,5% n-propanol +perrin793,c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C22H23N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)23-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2",pKaH1,7.6,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin793,c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C22H23N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)23-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18H2",pKaH1,6.5,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin794,CCOc1cccc(CNC(Cc2ccccc2)Cc2ccccc2)c1,"InChI=1S/C24H27NO/c1-2-26-24-15-9-14-22(18-24)19-25-23(16-20-10-5-3-6-11-20)17-21-12-7-4-8-13-21/h3-15,18,23,25H,2,16-17,19H2,1H3",pKaH1,6.4,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-m-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin795,CC(C)c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C25H29N/c1-20(2)24-15-13-23(14-16-24)19-26-25(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-16,20,25-26H,17-19H2,1-2H3",pKaH1,6.55,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-p-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin796,COc1ccccc1CNC(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C23H25NO/c1-25-23-15-9-8-14-21(23)18-24-22(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15,22,24H,16-18H2,1H3",pKaH1,6.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-o-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin797,O=[N+]([O-])c1ccc(CNC(Cc2ccccc2)Cc2ccccc2)cc1,"InChI=1S/C22H22N2O2/c25-24(26)22-13-11-20(12-14-22)17-23-21(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,21,23H,15-17H2",pKaH1,7.7,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(dibenzylmethyl)-p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin798,CCN(CC)Cc1ccccc1,"InChI=1S/C11H17N/c1-3-12(4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3",pKaH1,9.44,25,,C2,Uncertain,G31,,,"benzylamine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin799,COc1cccc(CN)c1OC,"InChI=1S/C9H13NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,6,10H2,1-2H3",pKaH1,9.41,25,,E3bg,Approximate,R24,,,"benzylamine, 2,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin800,COc1ccc(CN)cc1OC,"InChI=1S/C9H13NO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6,10H2,1-2H3",pKaH1,9.39,25,,E3bg,Approximate,R24,,,"benzylamine, 3,4-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin801,CN(C)Cc1ccccc1,"InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3",pKaH1,8.91,25,,C2,Uncertain,G31,,,"benzylamine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin802,c1ccc(CNCC(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21N/c1-4-10-18(11-5-1)16-22-17-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21-22H,16-17H2",pKaH1,7.6,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(2,2-diphenylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin803,CN(Cc1ccccc1)CC(c1ccccc1)c1ccccc1,"InChI=1S/C22H23N/c1-23(17-19-11-5-2-6-12-19)18-22(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3",pKaH1,7.5,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-diphenylethylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin804,c1ccc(CCC(NCc2ccccc2)c2ccccc2)cc1,"InChI=1S/C22H23N/c1-4-10-19(11-5-1)16-17-22(21-14-8-3-9-15-21)23-18-20-12-6-2-7-13-20/h1-15,22-23H,16-18H2",pKaH1,6.8,not_stated,Probably in 5% n-propanol,E3b,Uncertain,E4,,,"benzylamine, N-(1,3-diphenylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,5% n-propanol +perrin805,CCNCc1ccccc1,"InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3",pKaH1,9.64,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin806,COc1cccc(CN)c1O,"InChI=1S/C8H11NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,5,9H2,1H3",pKaH1,8.7,25,,E3bg,Approximate,R24,,,"benzylamine, 2-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin806,COc1cccc(CN)c1O,"InChI=1S/C8H11NO2/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,10H,5,9H2,1H3",pKa1,11.06,25,,E3bg,Approximate,R24,,,"benzylamine, 2-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin807,COc1c(O)cccc1CN,"InChI=1S/C8H11NO2/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,10H,5,9H2,1H3",pKaH1,8.89,25,,E3bg,Approximate,R24,,,"benzylamine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin807,COc1c(O)cccc1CN,"InChI=1S/C8H11NO2/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4,10H,5,9H2,1H3",pKa1,10.54,25,,E3bg,Approximate,R24,,,"benzylamine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin808,COc1cc(CN)ccc1O,"InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3",pKaH1,8.94,25,,E3bg,Approximate,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin808,COc1cc(CN)ccc1O,"InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3",pKa1,10.52,25,,E3bg,Approximate,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin808,COc1cc(CN)ccc1O,"InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3",pKaH1,8.94,25,,O1,Approximate,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin808,COc1cc(CN)ccc1O,"InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3",pKa1,10.46,25,,O1,Uncertain,R24,,,"benzylamine, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin809,COc1ccccc1CN,"InChI=1S/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3",pKaH1,9.7,25,C=0.02,,Approximate,C9,,,"benzylamine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin810,COc1cccc(CN)c1,"InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3",pKaH1,9.15,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin811,COc1ccc(CN)cc1,"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3",pKaH1,9.47,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin812,CNCc1ccccc1,"InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",pKaH1,9.54,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin813,Cc1ccccc1CN,"InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2-5H,6,9H2,1H3",pKaH1,9.19,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin814,Cc1cccc(CN)c1,"InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3",pKaH1,9.33,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin815,Cc1ccc(CN)cc1,"InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3",pKaH1,9.36,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin816,NCc1ccc2c(c1)OCO2,"InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2",pKaH1,9.37,25,,E3bg,Approximate,R24,,,"benzylamine, 3,4-methylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin817,NCc1c(F)c(F)c(F)c(F)c1F,"InChI=1S/C7H4F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1,13H2",pKaH1,7.67,25,C=0.005 to 0.01,E3bg,Approximate,B68,,,"benzylamine, 2,3,4,5,6-pentafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin818,CCCNCc1ccccc1,"InChI=1S/C10H15N/c1-2-8-11-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3",pKaH1,9.58,25,C=0.02,E3dh,Approximate,C9,,,"benzylamine, N-propyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin819,NCc1ccccc1S(N)(=O)=O,"InChI=1S/C7H10N2O2S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKaH1,8.53,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin819,NCc1ccccc1S(N)(=O)=O,"InChI=1S/C7H10N2O2S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKa1,10.11,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 2-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin820,NCc1cccc(S(N)(=O)=O)c1,"InChI=1S/C7H10N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKaH1,8.55,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin820,NCc1cccc(S(N)(=O)=O)c1,"InChI=1S/C7H10N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKa1,10.14,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 3-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin821,NCc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKaH1,8.52,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin821,NCc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKa1,10.08,21,"C=0.005, as hydrochloride",E3bg,Uncertain,A68,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin821,NCc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKaH1,8.18,20,"C=0.005, as hydrochloride",E3bg,Uncertain,G26,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin821,NCc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)",pKa1,10.23,20,"C=0.005, as hydrochloride",E3bg,Uncertain,G26,,,"benzylamine, 4-sulphamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin822,[O-][N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C21H21NO/c23-22(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2",pKaH1,4.78,22,"Low, unspecified, ethanol concentration",E3bg,Uncertain,D17,,,"benzylamine-N-oxide, N,N-dibenzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,~22,unspecified ethanol +perrin823,Nc1ccccc1-c1ccccc1,"InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2",pKaH1,3.83,18,"C=0.004, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"biphenyl, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin823,Nc1ccccc1-c1ccccc1,"InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2",pKaH1,3.82,22,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"biphenyl, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin824,Nc1cccc(-c2ccccc2)c1,"InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2",pKaH1,4.25,17,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"biphenyl, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin825,Nc1ccc(-c2ccccc2)cc1,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",pKaH1,4.35,18,"C=0.005, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin825,Nc1ccc(-c2ccccc2)cc1,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",pKaH1,4.22,29,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Approximate,H16,,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,4.95,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.85,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,5.09,20,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",E3dh,Uncertain,P55,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.79,20,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",E3dh,Uncertain,P55,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,5.1,,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.61,,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,4.7,30,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.48,30,"C=0.04, -log f=0.43C^[1/3], extrapolation from aqueous ethanol solutions",O3,Uncertain,C35,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH1,4.66,20,In 0.01M buffer solutions,O5,Approximate,A54,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin826,Nc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2",pKaH2,3.57,20,In 0.01M buffer solutions,O5,Approximate,A54,, Other measurement: P56,"biphenyl, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin827,Cc1cccc(N)c1-c1c(C)cccc1N,"InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3",pKaH2,2.1,25,,O6,Uncertain,P38,,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin827,Cc1cccc(N)c1-c1c(C)cccc1N,"InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3",pKaH2,2.2,25,,O6,Uncertain,P38,,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin827,Cc1cccc(N)c1-c1c(C)cccc1N,"InChI=1S/C14H16N2/c1-9-5-3-7-11(15)13(9)14-10(2)6-4-8-12(14)16/h3-8H,15-16H2,1-2H3",pKaH1,3.7,25,,E3bg,Uncertain,P38,,,"biphenyl, 2,2'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin828,Cc1ccc(N)cc1-c1cc(N)ccc1C,"InChI=1S/C14H16N2/c1-9-3-5-11(15)7-13(9)14-8-12(16)6-4-10(14)2/h3-8H,15-16H2,1-2H3",pKaH2,3.8,25,,O6,Uncertain,P38,,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin828,Cc1ccc(N)cc1-c1cc(N)ccc1C,"InChI=1S/C14H16N2/c1-9-3-5-11(15)7-13(9)14-8-12(16)6-4-10(14)2/h3-8H,15-16H2,1-2H3",pKaH1,5,25,,E3bg,Uncertain,P38,,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin828,Cc1ccc(N)cc1-c1cc(N)ccc1C,"InChI=1S/C14H16N2/c1-9-3-5-11(15)7-13(9)14-8-12(16)6-4-10(14)2/h3-8H,15-16H2,1-2H3",pKaH2,3.8,25,,E3bg,Uncertain,P38,,,"biphenyl, 3,3'-diamino-6,6'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin829,Cc1cc(N)ccc1-c1ccc(N)cc1C,"InChI=1S/C14H16N2/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h3-8H,15-16H2,1-2H3",pKaH1,4.9,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4-diamino-2,2'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin829,Cc1cc(N)ccc1-c1ccc(N)cc1C,"InChI=1S/C14H16N2/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h3-8H,15-16H2,1-2H3",pKaH2,3.7,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4-diamino-2,2'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",pKaH2,3.4,25,,O6,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",pKaH2,3.5,25,,O6,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",pKaH1,4.5,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin830,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,"InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3",pKaH2,3.3,25,,E3bg,Uncertain,P38,,,"biphenyl, 4,4'-diamino-3,3'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin833,CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C17H23N3O/c1-19(2)15-9-5-13(6-10-15)17(18,21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,18H2,1-4H3",pKaH1,9.78,25,"C=4x10-6, pK of carbinol",O5,Uncertain,G27,,,"diphenylcarbinol, C-amino-4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, +perrin833,CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C17H23N3O/c1-19(2)15-9-5-13(6-10-15)17(18,21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,18H2,1-4H3",pKaH1,9.84,25,Equilibrium pK,O5,Uncertain,G27,,,"diphenylcarbinol, C-amino-4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2 (assumed), +perrin833,CN(C)c1ccc(C(N)(O)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C17H23N3O/c1-19(2)15-9-5-13(6-10-15)17(18,21)14-7-11-16(12-8-14)20(3)4/h5-12,21H,18H2,1-4H3",pKaH1,10.71,25,pK of imine formed by dehydration of carbinol,O5,Uncertain,G27,,,"diphenylcarbinol, C-amino-4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2 (assumed), +perrin834,CN(C)c1ccc(C(O)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C17H22N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12,17,20H,1-4H3",pKaH1,5.61,25,"C=3x10-6, equilibrium pK",O5,Uncertain,G27,,,"diphenylcarbinol, 4,4'bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, +perrin835,Nc1cccc2c1Cc1ccccc1-2,"InChI=1S/C13H11N/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8,14H2",pKaH1,3.87,25,No other details,O5,Uncertain,G44,,,"fluorene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin835,Nc1cccc2c1Cc1ccccc1-2,"InChI=1S/C13H11N/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7H,8,14H2",pKaH1,3.67,40,No other details,O5,Uncertain,G44,,,"fluorene, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin836,Nc1ccc2c(c1)Cc1ccccc1-2,"InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2",pKaH1,4.64,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin836,Nc1ccc2c(c1)Cc1ccccc1-2,"InChI=1S/C13H11N/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7,14H2",pKaH1,4.42,40,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin837,Nc1ccc2c(c1)-c1ccccc1C2,"InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2",pKaH1,4.82,25,No other details,O5,Uncertain,G44,,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin837,Nc1ccc2c(c1)-c1ccccc1C2,"InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2",pKaH1,4.57,40,No other details,O5,Uncertain,G44,,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin838,Nc1cccc2c1-c1ccccc1C2,"InChI=1S/C13H11N/c14-12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8,14H2",pKaH1,3.39,25,No other details,O5,Uncertain,G44,,,"fluorene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin838,Nc1cccc2c1-c1ccccc1C2,"InChI=1S/C13H11N/c14-12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8,14H2",pKaH1,3.52,40,No other details,O5,Uncertain,G44,,,"fluorene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin839,Nc1ccc2c(c1O)Cc1ccccc1-2,"InChI=1S/C13H11NO/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,15H,7,14H2",pKaH1,4.82,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin839,Nc1ccc2c(c1O)Cc1ccccc1-2,"InChI=1S/C13H11NO/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,15H,7,14H2",pKa1,11.25,40,In 70% ethanol,E3dg,Uncertain,G44,,,"fluorene, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,70% ethanol +perrin840,Nc1ccc2c(c1)Cc1cccc(O)c1-2,"InChI=1S/C13H11NO/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(15)13(8)11/h1-5,7,15H,6,14H2",pKaH1,4.73,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin840,Nc1ccc2c(c1)Cc1cccc(O)c1-2,"InChI=1S/C13H11NO/c14-10-4-5-11-9(7-10)6-8-2-1-3-12(15)13(8)11/h1-5,7,15H,6,14H2",pKa1,11.9,40,In 70% ethanol,E3dg,Uncertain,G44,,,"fluorene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,70% ethanol +perrin841,Nc1ccc2c(c1)Cc1ccc(O)cc1-2,"InChI=1S/C13H11NO/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)12/h1-4,6-7,15H,5,14H2",pKaH1,4.63,25,No other details,O5,Uncertain,G44,,,"fluorene, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin841,Nc1ccc2c(c1)Cc1ccc(O)cc1-2,"InChI=1S/C13H11NO/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)12/h1-4,6-7,15H,5,14H2",pKa1,11.9,40,In 70% ethanol,E3dg,Uncertain,G44,,,"fluorene, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,70% ethanol +perrin842,Nc1ccc2c(c1)Cc1cc(O)ccc1-2,"InChI=1S/C13H11NO/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7,15H,5,14H2",pKaH1,4.88,25,No other details,O5,Uncertain,G44,," For pKs of aminofluorenes, their acetamido- amino-, bromo-, chloro-, fluoro-, hydroxy-, iodo, methoxy-, N-methyl-, N,N-dimethyl-, and nitro-derivatives, and aminofluorenones, in 70% ethanol, see ref. G44","fluorene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin842,Nc1ccc2c(c1)Cc1cc(O)ccc1-2,"InChI=1S/C13H11NO/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12/h1-4,6-7,15H,5,14H2",pKa1,11.8,40,In 70% ethanol,E3dg,Uncertain,G44,," For pKs of aminofluorenes, their acetamido- amino-, bromo-, chloro-, fluoro-, hydroxy-, iodo, methoxy-, N-methyl-, N,N-dimethyl-, and nitro-derivatives, and aminofluorenones, in 70% ethanol, see ref. G44","fluorene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,70% ethanol +perrin843,Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(N)cc1N,"InChI=1S/C20H18N4/c1-12-8-20(19(22)11-18(12)21)24-23-15-7-6-14-9-13-4-2-3-5-16(13)17(14)10-15/h2-8,10-11H,9,21-22H2,1H3",pKaH1,5.5,25,,E3bg,Uncertain,R7,,,"Fluorene-2-azo-(2,4-diamino-5-methylbenzene)",['manual_no_smiles'],1,,perrin,,AH,25+1, +perrin844,Oc1ccc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(O)c1,"InChI=1S/C19H14N2O2/c22-15-7-8-18(19(23)11-15)21-20-14-6-5-13-9-12-3-1-2-4-16(12)17(13)10-14/h1-8,10-11,22-23H,9H2",pKaH1,3.6,25,,E3bg,Uncertain,R7,,,"Fluorene-2-azo-(2,4-dihydroxybenzene)",['manual_no_smiles'],1,,perrin,,AH,25+1, +perrin845,Cc1cc(O)ccc1N=Nc1ccc2c(c1)-c1ccccc1C2,"InChI=1S/C20H16N2O/c1-13-10-17(23)8-9-20(13)22-21-16-7-6-15-11-14-4-2-3-5-18(14)19(15)12-16/h2-10,12,23H,11H2,1H3",pKaH1,3.7,25,,E3bg,Uncertain,R7,,,Fluorene-2-azo-(4-hydroxy-2-methylbenzene),['manual_no_smiles'],1,,perrin,,AH,25+1, +perrin846,NC1CCc2ccccc21,"InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2",pKaH1,9.21,22.5,C=0.01,E3bg,Approximate,K17,," The widely different pK values given in ref. B87 for 1-amino and N-alkyl-substituted 1-amino- indanes are probably unreliable, being based on measurements of the slight extent to which the salts are hydrolysed in solution","indan, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin847,NC1Cc2ccccc2C1,"InChI=1S/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2",pKaH1,9.57,21.5,C=0.01,E3bg,Approximate,K17,,,"indan, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin848,Nc1ccc2c(c1)CCC2,"InChI=1S/C9H11N/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3,10H2",pKaH1,5.31,16,C=0.01,E3bg,Approximate,K19,,,"indan, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin849,NC1Cc2ccccc2C1O,"InChI=1S/C9H11NO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5,10H2",pKaH1,8.13,25,,C1,Uncertain,P42,,,"indan, 2-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin850,c1ccc2c(c1)CCC2NC1CCc2ccccc21,"InChI=1S/C18H19N/c1-3-7-15-13(5-1)9-11-17(15)19-18-12-10-14-6-2-4-8-16(14)18/h1-8,17-19H,9-12H2",pKaH1,6.46,25,"C=0.01, hydrolysis of hydrochloride","E3a, quinh.",Very uncertain,B87,,,"indan, indanylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin855,O=[N+]([O-])c1cccc(NC2CCc3ccccc32)c1,"InChI=1S/C15H14N2O2/c18-17(19)13-6-3-5-12(10-13)16-15-9-8-11-4-1-2-7-14(11)15/h1-7,10,15-16H,8-9H2",pKaH1,-0.46,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Very uncertain,B87,,,"indan, 1-(m-nitrophenylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin856,O=[N+]([O-])c1ccc(NC2CCc3ccccc32)cc1,"InChI=1S/C15H14N2O2/c18-17(19)13-8-6-12(7-9-13)16-15-10-5-11-3-1-2-4-14(11)15/h1-4,6-9,15-16H,5,10H2",pKaH1,-1.13,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Very uncertain,B87,,,"indan, 1-(p-nitrophenylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin857,c1ccc(NC2CCc3ccccc32)cc1,"InChI=1S/C15H15N/c1-2-7-13(8-3-1)16-15-11-10-12-6-4-5-9-14(12)15/h1-9,15-16H,10-11H2",pKaH1,1.8,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin858,Cc1ccccc1NC1CCc2ccccc21,"InChI=1S/C16H17N/c1-12-6-2-5-9-15(12)17-16-11-10-13-7-3-4-8-14(13)16/h2-9,16-17H,10-11H2,1H3",pKaH1,0.83,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-(o-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin859,Cc1cccc(NC2CCc3ccccc32)c1,"InChI=1S/C16H17N/c1-12-5-4-7-14(11-12)17-16-10-9-13-6-2-3-8-15(13)16/h2-8,11,16-17H,9-10H2,1H3",pKaH1,2.49,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-(m-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin860,Cc1ccc(NC2CCc3ccccc32)cc1,"InChI=1S/C16H17N/c1-12-6-9-14(10-7-12)17-16-11-8-13-4-2-3-5-15(13)16/h2-7,9-10,16-17H,8,11H2,1H3",pKaH1,1.8,25,"C=0.1, hydrolysis of hydrochloride","E3a, quinh.",Uncertain,B87,,,"indan, 1-(p-tolylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin863,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.96,22,I=0.005,E3ah,Approximate,H16,, Other measurement: B59,"naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin863,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.92,25,"C~0.0008, I=0.02",O5,Approximate,B143,, Other measurement: B59,"naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin864,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.14,23,I=0.005,E3ah,Approximate,H16,,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin864,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.16,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin864,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.15,25,No details,,Uncertain,G44,,,"naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin865,Nc1cc(Br)cc2ccccc12,"InChI=1S/C10H8BrN/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,12H2",pKaH1,2.67,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin866,Nc1ccc(Br)c2ccccc12,"InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2",pKaH1,3.21,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin867,Nc1cc(Br)c2ccccc2c1,"InChI=1S/C10H8BrN/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6H,12H2",pKaH1,3.4,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin868,Nc1cc(Cl)cc2ccccc12,"InChI=1S/C10H8ClN/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,12H2",pKaH1,2.69,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin869,Nc1cccc2c(Cl)cccc12,"InChI=1S/C10H8ClN/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6H,12H2",pKaH1,3.34,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin870,Nc1cccc2cc(Cl)ccc12,"InChI=1S/C10H8ClN/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6H,12H2",pKaH1,3.48,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin871,Nc1cccc2ccc(Cl)cc12,"InChI=1S/C10H8ClN/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-6H,12H2",pKaH1,3.48,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin872,Nc1cc(Cl)c2ccccc2c1,"InChI=1S/C10H8ClN/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6H,12H2",pKaH1,3.38,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin873,Nc1ccc2ccc(Cl)cc2c1,"InChI=1S/C10H8ClN/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6H,12H2",pKaH1,3.71,23,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin874,N#Cc1cc(N)c2ccccc2c1,"InChI=1S/C11H8N2/c12-7-8-5-9-3-1-2-4-10(9)11(13)6-8/h1-6H,13H2",pKaH1,2.26,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin875,N#Cc1cc(N)cc2ccccc12,"InChI=1S/C11H8N2/c12-7-9-6-10(13)5-8-3-1-2-4-11(8)9/h1-6H,13H2",pKaH1,2.66,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin876,Nc1cc(O)c(O)c2ccccc12,"InChI=1S/C10H9NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12-13H,11H2",pKaH1,4.41,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1-amino-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin876,Nc1cc(O)c(O)c2ccccc12,"InChI=1S/C10H9NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12-13H,11H2",pKa1,9.32,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1-amino-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin877,Nc1cc(O)c2ccccc2c1O,"InChI=1S/C10H9NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,12-13H,11H2",pKaH1,4.04,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin877,Nc1cc(O)c2ccccc2c1O,"InChI=1S/C10H9NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,12-13H,11H2",pKa1,9.57,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin877,Nc1cc(O)c2ccccc2c1O,"InChI=1S/C10H9NO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5,12-13H,11H2",pKa2,11.27,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 2-amino-1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin878,Nc1cc(O)cc2ccccc12,"InChI=1S/C10H9NO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H,11H2",pKaH1,3.3,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin879,Nc1cccc2c(O)cccc12,"InChI=1S/C10H9NO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H,11H2",pKaH1,3.96,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin880,Nc1cccc2cc(O)ccc12,"InChI=1S/C10H9NO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-6,12H,11H2",pKaH1,3.97,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin881,Nc1cccc2ccc(O)cc12,"InChI=1S/C10H9NO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-6,12H,11H2",pKaH1,4.2,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin882,Nc1ccc2c(O)cccc2c1,"InChI=1S/C10H9NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,12H,11H2",pKaH1,4.07,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin883,Nc1ccc2ccc(O)cc2c1,"InChI=1S/C10H9NO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,12H,11H2",pKaH1,4.25,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin884,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKaH1,3.627,20,C=0.001,E3bg,Approximate,P22,,,"naphthalene, 1-amino-8-hydroxy-3,6-disulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin884,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKa1,8.827,20,C=0.001,E3bg,Approximate,P22,,,"naphthalene, 1-amino-8-hydroxy-3,6-disulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin885,Nc1cc(I)cc2ccccc12,"InChI=1S/C10H8IN/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6H,12H2",pKaH1,2.82,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin886,Nc1cc(I)c2ccccc2c1,"InChI=1S/C10H8IN/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6H,12H2",pKaH1,3.41,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin887,COc1cc(N)c2ccccc2c1,"InChI=1S/C11H11NO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,12H2,1H3",pKaH1,3.26,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin888,COc1ccc2c(N)cccc2c1,"InChI=1S/C11H11NO/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h2-7H,12H2,1H3",pKaH1,3.9,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin889,COc1ccc2cccc(N)c2c1,"InChI=1S/C11H11NO/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h2-7H,12H2,1H3",pKaH1,4.07,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin890,COc1cc(N)cc2ccccc12,"InChI=1S/C11H11NO/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3",pKaH1,4.05,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin891,COc1ccc2cc(N)ccc2c1,"InChI=1S/C11H11NO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,12H2,1H3",pKaH1,4.64,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin892,COc1ccc2ccc(N)cc2c1,"InChI=1S/C11H11NO/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h2-7H,12H2,1H3",pKaH1,4.19,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin893,COC(=O)c1cc(N)c2ccccc2c1,"InChI=1S/C12H11NO2/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h2-7H,13H2,1H3",pKaH1,3.12,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin894,COC(=O)c1cc(N)cc2ccccc12,"InChI=1S/C12H11NO2/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7H,13H2,1H3",pKaH1,3.38,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin895,Cc1cc(N)c2ccccc2c1,"InChI=1S/C11H11N/c1-8-6-9-4-2-3-5-10(9)11(12)7-8/h2-7H,12H2,1H3",pKaH1,3.96,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin896,Nc1c([N+](=O)[O-])ccc2ccccc12,"InChI=1S/C10H8N2O2/c11-10-8-4-2-1-3-7(8)5-6-9(10)12(13)14/h1-6H,11H2",pKaH1,-1.74,25,C=0.0008,O6,Approximate,B143,,,"naphthalene, 1-amino-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin897,Nc1cc([N+](=O)[O-])cc2ccccc12,"InChI=1S/C10H8N2O2/c11-10-6-8(12(13)14)5-7-3-1-2-4-9(7)10/h1-6H,11H2",pKaH1,2.07,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin898,Nc1ccc([N+](=O)[O-])c2ccccc12,"InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2",pKaH1,0.54,20,C~4x10-4,O6,Uncertain,B140,,,"naphthalene, 1-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin899,Nc1cccc2c([N+](=O)[O-])cccc12,"InChI=1S/C10H8N2O2/c11-9-5-1-4-8-7(9)3-2-6-10(8)12(13)14/h1-6H,11H2",pKaH1,2.73,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin900,Nc1cccc2cc([N+](=O)[O-])ccc12,"InChI=1S/C10H8N2O2/c11-10-3-1-2-7-6-8(12(13)14)4-5-9(7)10/h1-6H,11H2",pKaH1,2.89,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin901,Nc1cccc2ccc([N+](=O)[O-])cc12,"InChI=1S/C10H8N2O2/c11-10-3-1-2-7-4-5-8(12(13)14)6-9(7)10/h1-6H,11H2",pKaH1,2.55,25,"C~8x10-4, I=0.02",O5,Approximate,B143,,,"naphthalene, 1-amino-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin902,Nc1cccc2cccc([N+](=O)[O-])c12,"InChI=1S/C10H8N2O2/c11-8-5-1-3-7-4-2-6-9(10(7)8)12(13)14/h1-6H,11H2",pKaH1,2.79,23,C=5x10-4,O5,Uncertain,B140,,,"naphthalene, 1-amino-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin903,Nc1ccc2ccccc2c1[N+](=O)[O-],"InChI=1S/C10H8N2O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12(13)14/h1-6H,11H2",pKaH1,-0.85,25,C~0.0008,O6,Approximate,B143,,,"naphthalene, 2-amino-1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin904,Nc1cc2ccccc2cc1[N+](=O)[O-],"InChI=1S/C10H8N2O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12(13)14/h1-6H,11H2",pKaH1,1.48,25,C~0.0008,O5,Approximate,B143,,,"naphthalene, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin905,Nc1cc([N+](=O)[O-])c2ccccc2c1,"InChI=1S/C10H8N2O2/c11-8-5-7-3-1-2-4-9(7)10(6-8)12(13)14/h1-6H,11H2",pKaH1,2.43,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin906,Nc1ccc2c([N+](=O)[O-])cccc2c1,"InChI=1S/C10H8N2O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12(13)14/h1-6H,11H2",pKaH1,3.01,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin907,Nc1ccc2cc([N+](=O)[O-])ccc2c1,"InChI=1S/C10H8N2O2/c11-9-3-1-8-6-10(12(13)14)4-2-7(8)5-9/h1-6H,11H2",pKaH1,2.62,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin908,Nc1ccc2ccc([N+](=O)[O-])cc2c1,"InChI=1S/C10H8N2O2/c11-9-3-1-7-2-4-10(12(13)14)6-8(7)5-9/h1-6H,11H2",pKaH1,3.1,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin909,Nc1ccc2cccc([N+](=O)[O-])c2c1,"InChI=1S/C10H8N2O2/c11-8-5-4-7-2-1-3-10(12(13)14)9(7)6-8/h1-6H,11H2",pKaH1,2.73,25,"C~0.0008, I=0.02",O5,Approximate,B143,,,"naphthalene, 2-amino-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin910,NC1CCCc2ccccc21,"InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2",pKaH1,9.63,20,C=0.008,E3bg,Approximate,K19,,,"naphthalene, 1-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin911,NC1CCc2ccccc2C1,"InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2",pKaH1,9.93,17,C=0.01,E3bg,Approximate,K19,,,"naphthalene, 2-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin912,Nc1cccc2c1CCCC2,"InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6,11H2",pKaH1,4.47,16,"C=0.01, extrapolation from water, ethanol mixtures",E3bg,Approximate,K19,,,"naphthalene, 5-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin913,Nc1ccc2c(c1)CCCC2,"InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4,11H2",pKaH1,5.17,17,"C=0.01, extrapolation from water, ethanol mixtures",E3bg,Approximate,K18,,,"naphthalene, 6-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin914,CCCCN(C)C1CCc2ccccc2C1,"InChI=1S/C15H23N/c1-3-4-11-16(2)15-10-9-13-7-5-6-8-14(13)12-15/h5-8,15H,3-4,9-12H2,1-2H3",pKaH1,9.71,20,C=5x10-4,E3bg,Uncertain,B115,,,"naphthalene, 2-(N-butyl-N-methyl)amino-1,2,3,4-tetrahydro-",['manual_no_smiles'],1,,perrin,,AH,, +perrin915,Nc1ccc(N)c2ccccc12,"InChI=1S/C10H10N2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,11-12H2",pKaH1,5.87,25,"I=0.3, ""mixed"" constant",Method not stated,Uncertain,H66,,,"naphthalene, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin915,Nc1ccc(N)c2ccccc12,"InChI=1S/C10H10N2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,11-12H2",pKaH2,2.78,25,"I=0.3, ""mixed"" constant",Method not stated,Uncertain,H66,,,"naphthalene, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin916,Nc1cccc2c(N)cccc12,"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",pKaH2,4.21,25,Includes statistical correction of log 2; calculated from ref. K67,,Uncertain,B143,," For pKs of 1.5-, 1.8-, 2.3-, and 2.6-diamino-naphthalenes in 50% methanol, see ref. K67","naphthalene, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin917,Nc1ccc2ccc(N)cc2c1,"InChI=1S/C10H10N2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6H,11-12H2",pKaH2,4.66,18,Includes statistical correction of log 2; calculated from ref. K67,,Uncertain,B143,,,"naphthalene, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin918,Nc1cc(N)c2ccccc2c1O,"InChI=1S/C10H10N2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H,11-12H2",pKaH2,3.14,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin918,Nc1cc(N)c2ccccc2c1O,"InChI=1S/C10H10N2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H,11-12H2",pKaH1,4.7,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin918,Nc1cc(N)c2ccccc2c1O,"InChI=1S/C10H10N2O/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,13H,11-12H2",pKa1,10.18,25,"Solutious 0.2M in buffer and 0.1M in KCl, concentration constants",pH-dependence of oxidn.-redn. potentials,Uncertain,F17,,,"naphthalene, 1,3-diamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin919,CN(C)c1cccc2ccccc12,"InChI=1S/C12H13N/c1-13(2)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3",pKaH1,4.83,28,"I=0.0005, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"naphthalene, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin920,CN(C)c1ccc2ccccc2c1,"InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3",pKaH1,4.566,25,"(m) I=0.03 to 0.05 +Method includes activity corrections",O5,Reliable,F14,,,"naphthalene, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin921,CN(C)C1CCc2ccccc2C1,"InChI=1S/C12H17N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-6,12H,7-9H2,1-2H3",pKaH1,9.5,20,C=0.005,E3bg,Approximate,B115,,,"naphthalene, 2-dimethylamino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin922,CCNc1cccc2ccccc12,"InChI=1S/C12H13N/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3",pKaH1,4.19,29,"I=0.001, extrapolation from water, ethanol mixtures",E3ah,Uncertain,H16,,,"naphthalene, 1-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin923,CNc1cccc2ccccc12,"InChI=1S/C11H11N/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3",pKaH1,3.67,27,I=0.01,E3ah,Approximate,H16,,,"naphthalene, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin924,CCCN(C)C1CCc2ccccc2C1,"InChI=1S/C14H21N/c1-3-10-15(2)14-9-8-12-6-4-5-7-13(12)11-14/h4-7,14H,3,8-11H2,1-2H3",pKaH1,9.83,20,C=0.001,E3bg,Approximate,B115,,,"naphthalene, 1,2,3,4-tetrahydro-2-(N-methyl-N-propyl)amino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin930,Nc1ccc(C=Cc2ccc(N)cc2)cc1,"InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2",pKaH1,5.2,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,,,"stilbene, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin930,Nc1ccc(C=Cc2ccc(N)cc2)cc1,"InChI=1S/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2",pKaH2,3.9,25,"I=0.3, “mixed” constants",Method not stated,Uncertain,H66,,,"stilbene, 4,4'-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin931,Cc1ccccc1C=Cc1ccc(N(C)C)cc1,"InChI=1S/C17H19N/c1-14-6-4-5-7-16(14)11-8-15-9-12-17(13-10-15)18(2)3/h4-13H,1-3H3",pKaH1,4.67,20,I=0.05,O5,Approximate,B38,,,"stilbene, 4-dimethylamino-2'-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+1, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH1,6.84,23.5,"C=5x10-7 to 5x10-6, McIlvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH1,6.9,25,"C=3x10-8, took several days to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+),6.8,,"For carbonium (C+) formation from carbinol (C), ""mixed"" constant1 2",O5,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(A+),5.1,,"For amino monocation (A+) formation from C, ""mixed"" constant",O5,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(A+A+),4.05,,"Formation of A+A+ from A+, ""mixed"" constant",O5,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+A+),2.85,,"Formation of C+A+ from A+, ""mixed"" constant",O5,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+A+),1.15,,Formation of C+A+ from C+,O6,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+A+A+),-1.13,,Formation of C+A+A+ from C+A+,O6,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH(C+A+A+),-2.39,,"Formation of C+A+A+ from A+A+, using J0 function",O6,Uncertain,A70,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin933,CN(C)c1ccc(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C23H26N2O/c1-24(2)21-14-10-19(11-15-21)23(26,18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,26H,1-4H3",pKaH1,7.07,,"Formation of C+A+A+ from A+A+, using J0 function",,,G17,,,"triphenylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin934,Nc1ccc(C(O)(c2ccccc2)c2ccc(N)cc2)cc1,"InChI=1S/C19H18N2O/c20-17-10-6-15(7-11-17)19(22,14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,22H,20-21H2",pKaH1,5.38,25,"C=4x10-5, reached equilibrium slowly (over several days)",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4'-diamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, +perrin935,Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1,"InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2",pKaH1,7.57,,"C=3x10-6, took several hours to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4',4""-triamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin935,Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1,"InChI=1S/C19H19N3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H,20-22H2",pKa1,13,,"C=3x10-6, took several hours to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4',4""-triamino-",['manual_no_smiles'],1,,perrin,,A,, +perrin936,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,4.75,25,"C=4x10-5, reached equilibrium slowly",O5,Uncertain,G27,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, +perrin937,CCN(CC)c1ccc(C(O)(c2ccccc2)c2ccc(N(CC)CC)cc2)cc1,"InChI=1S/C27H34N2O/c1-5-28(6-2)25-18-14-23(15-19-25)27(30,22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21,30H,5-8H2,1-4H3",pKaH1,7.9,25,"C=2x10-6, took several hours to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4'-bisdiethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, +perrin938,CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,"InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3",pKaH1,9.36,25,"C=2x10-6, took several days to come to equilibrium",O5,Uncertain,G27,,,"triphenylcarbinol, 4,4',4"" trisdimethylamino-",['manual_no_smiles'],1,,perrin,,AH,25+2, +perrin939,CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)cc1,"InChI=1S/C23H25BrN2O/c1-25(2)21-12-8-17(9-13-21)23(27,19-6-5-7-20(24)16-19)18-10-14-22(15-11-18)26(3)4/h5-16,27H,1-4H3",pKaH1,6.23,23.5,"C=5x10-7, to 5x10-6, Mcllvaine's buffers, ""mixed"" constant",O5,Uncertain,G12,,,"triphenylcarbinol, 4,4'-bisdimethylamino-3""-bromo-",['manual_no_smiles'],1,,perrin,,AH,, +perrin941,CN1CCCCC(=O)C(O)CCCC1,"InChI=1S/C11H21NO2/c1-12-8-4-2-6-10(13)11(14)7-3-5-9-12/h10,13H,2-9H2,1H3",pKaH1,9.1,,No details,E,Uncertain,L19,,,"azacycloundecane, 1-methyl-6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin942,C1CCCNCC1,"InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2",pKaH1,11.07,25,C=0.01,E3dg,Approximate,H4,,,"azepine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin944,C1CNC1,"InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2",pKaH1,11.29,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,Azetidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin944,C1CNC1,"InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2",pKaH1,11.04,35,C=0.001 to 0.01,E3bg,Approximate,S39,,,Azetidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin945,CN1CCC1,"InChI=1S/C4H9N/c1-5-3-2-4-5/h2-4H2,1H3",pKaH1,10.4,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,"azetidine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,8.01,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,8.04,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,7.79,35,"pKa = 2438/T-0.274, 15-30 deg. C, C=0.01, T in K",E3dg,Approximate,J1,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,7.98,22,C=0.002,E3bg,Approximate,B148,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,7.9,25,C=0.01,E3bg,Approximate,B10,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin946,C1CN1,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",pKaH1,7.88,,C=0.01,E3bg,Uncertain,S42,,,Aziridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin947,CCCCN1CC1,"InChI=1S/C6H13N/c1-2-3-4-7-5-6-7/h2-6H2,1H3",pKaH1,7.86,25,C=0.01,E3bg,Approximate,B10,,,"aziridine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin948,CCC1CN1CC,"InChI=1S/C6H13N/c1-3-6-5-7(6)4-2/h6H,3-5H2,1-2H3",pKaH1,8.18,24.5,C=0.002,E3bg,Approximate,B148,,,"aziridine, N,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24.5+0.5, +perrin949,CC1(C)CN1,"InChI=1S/C4H9N/c1-4(2)3-5-4/h5H,3H2,1-2H3",pKaH1,8.64,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,"aziridine, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin949,CC1(C)CN1,"InChI=1S/C4H9N/c1-4(2)3-5-4/h5H,3H2,1-2H3",pKaH1,8.61,23,C=0.002,E3bg,Approximate,B148,,,"aziridine, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin950,C[C@@H]1N[C@@H]1C,"InChI=1S/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3/t3-,4+",pKaH1,8.72,23,C=0.002,E3bg,Approximate,B148,,,"aziridine, cis-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin951,C[C@@H]1N[C@H]1C,"InChI=1S/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3/t3-,4-/m0/s1",pKaH1,8.69,24,C=0.002,E3bg,Approximate,B148,,,"aziridine, trans-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin952,CCN1CC1,"InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3",pKaH1,7.93,24,C=0.002,E3bg,Approximate,B148,,,"aziridine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin953,CCC1CN1,"InChI=1S/C4H9N/c1-2-4-3-5-4/h4-5H,2-3H2,1H3",pKaH1,8.31,25,"I=0.1, ""mixed"" constant",E3ag,Approximate,O5,,,"aziridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin953,CCC1CN1,"InChI=1S/C4H9N/c1-2-4-3-5-4/h4-5H,2-3H2,1H3",pKaH1,8.29,25,C=0.002,E3bg,Approximate,B148,,,"aziridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin954,CCN1[C@H](C)[C@@H]1C,"InChI=1S/C6H13N/c1-4-7-5(2)6(7)3/h5-6H,4H2,1-3H3/t5-,6+,7?",pKaH1,8.56,24.5,C=0.002,E3bg,Approximate,B148,,,"aziridine, N-ethyl-cis-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,24.5+0.5, +perrin955,CCN1[C@@H](C)[C@@H]1C,"InChI=1S/C6H13N/c1-4-7-5(2)6(7)3/h5-6H,4H2,1-3H3/t5-,6-/m0/s1",pKaH1,9.47,23,C=0.002,E3bg,Approximate,B148,,,"aziridine, N-ethyl-trans-2,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin956,CN1CC1,"InChI=1S/C3H7N/c1-4-2-3-4/h2-3H2,1H3",pKaH1,7.86,25,I=0.001 to 0.01,E3bg,Approximate,S39,,,"aziridine, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin958,CN1CCCC(=O)CCC1,"InChI=1S/C8H15NO/c1-9-6-2-4-8(10)5-3-7-9/h2-7H2,1H3",pKaH1,8.75,,No details,E,Uncertain,L22,,,"azocine, octahydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin959,CC(C)(C)N1CCCC(=O)C(O)CCC1,"InChI=1S/C12H23NO2/c1-12(2,3)13-8-4-6-10(14)11(15)7-5-9-13/h10,14H,4-9H2,1-3H3",pKaH1,7.6,,No details,E,Uncertain,L22,,,"azonine, 1-t-butyl-octahydro-5-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin960,CCN1CCCC(=O)C(O)CCC1,"InChI=1S/C10H19NO2/c1-2-11-7-3-5-9(12)10(13)6-4-8-11/h9,12H,2-8H2,1H3",pKaH1,9.2,,No details,E,Uncertain,L22,,,"azonine, 1-ethyl-octahydro-5-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin961,CC(C)N1CCCC(=O)C(O)CCC1,"InChI=1S/C11H21NO2/c1-9(2)12-7-3-5-10(13)11(14)6-4-8-12/h9-10,13H,3-8H2,1-2H3",pKaH1,8.1,,No details,E,Uncertain,L22,,,"azonine, octahydro-5-hydroxyl-1-isopropyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin962,CN1CCCC(=O)C(O)CCC1,"InChI=1S/C9H17NO2/c1-10-6-2-4-8(11)9(12)5-3-7-10/h8,11H,2-7H2,1H3",pKaH1,9.2,,No details,E,Uncertain,L19,,,"azonine, octahydro-5-hydroxyl-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin964,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.72,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin964,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.2,20,"C=0.01, I=0.1, “mixed” constants",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin964,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.87,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin964,NCCNCc1ccco1,"InChI=1S/C7H12N2O/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.54,20,"C=0.01, I=1",E3bg,Approximate,H58,,,"furan, 2-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin965,NCCNCc1ccoc1,"InChI=1S/C7H12N2O/c8-2-3-9-5-7-1-4-10-6-7/h1,4,6,9H,2-3,5,8H2",pKaH1,9.86,20,"C=0.01, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,H59,,,"furan, 3-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin965,NCCNCc1ccoc1,"InChI=1S/C7H12N2O/c8-2-3-9-5-7-1-4-10-6-7/h1,4,6,9H,2-3,5,8H2",pKaH2,6.7,20,"C=0.01, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,H59,,,"furan, 3-(2-aminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin966,NCc1ccco1,"InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2",pKaH1,8.89,30,"I=1, ""mixed"" constant",E3bg,Uncertain,G35,,,"furan, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,30?, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.963,0,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.786,5,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.613,10,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.443,15,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.28,20,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.123,25,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.974,30,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.818,35,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.67,40,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.526,45,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.384,50,(m) I=0.010 to 0.10,E1a,Reliable,B28,Thermodynamic quantities are derived from the results," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.98,30,C=0.05,E3bg,Approximate,H8,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.19,59.6,C=0.05,E3bg,Approximate,H8,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.11,25,C=0.05,E3bg,Approximate,H57,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.07,24.5,C=0.02,E3dg,Approximate,A6,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.11,25,I=0.03,E3d,Approximate,G7,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.22,25,C=0.001 to 0.01,E3bg,Approximate,S39,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.92,35,C=0.001 to 0.01,E3bg,Approximate,S39,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.38,15,"C=0.02, I=0.10 to 0.15","E2b, R4",Approximate,W46,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.06,25,"C=0.02, I=0.10 to 0.15","E2b, R4",Approximate,W46,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,10.76,35,"C=0.02, I=0.10 to 0.15","E2b, R4",Approximate,W46,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.93,0,I not given,E3dg,Uncertain,P10,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin967,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.2,20,No details,E3d,Uncertain,H6,," Other measurements: B135, C20, H16, U1",Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin968,CC(=O)C(CN1CCCCC1)c1ccccc1,"InChI=1S/C15H21NO/c1-13(17)15(14-8-4-2-5-9-14)12-16-10-6-3-7-11-16/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3",pKaH1,8.8,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, N-(2-acetyl-2-phenyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin969,C=CCN1CCCCC1,"InChI=1S/C8H15N/c1-2-6-9-7-4-3-5-8-9/h2H,1,3-8H2",pKaH1,9.63,27,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin969,C=CCN1CCCCC1,"InChI=1S/C8H15N/c1-2-6-9-7-4-3-5-8-9/h2H,1,3-8H2",pKaH1,9.65,25,C=0.01,E3dg,Approximate,H4,,,"piperidine, 1-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin970,NCCN1CCCCC1,InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2,pKaH1,9.89,30,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin970,NCCN1CCCCC1,InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2,pKaH2,6.38,30,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin970,NCCN1CCCCC1,InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2,pKaH1,9.46,40,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin970,NCCN1CCCCC1,InChI=1S/C7H16N2/c8-4-7-9-5-2-1-3-6-9/h1-8H2,pKaH2,6.17,40,See ref. G28,E3bg,Approximate,R12,,,"piperidine, 1-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin971,CC1CCCCN1CCCOCc1ccccc1,"InChI=1S/C16H25NO/c1-15-8-5-6-11-17(15)12-7-13-18-14-16-9-3-2-4-10-16/h2-4,9-10,15H,5-8,11-14H2,1H3",pKaH1,9.58,25,C=0.001,E3dg,Uncertain,K58,,,"piperidine, 1-(3-benzoxypropyl)-2-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin972,CC1CC(OCc2ccccc2)CC(C)(C)N1,"InChI=1S/C15H23NO/c1-12-9-14(10-15(2,3)16-12)17-11-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3",pKaH1,9.54,25,C=0.002,E3dg,Uncertain,K58,,,"piperidine, 4-benzoxy-2,2,6-trimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin973,O=C(Cc1ccccc1)C(CN1CCCCC1)c1ccccc1,"InChI=1S/C21H25NO/c23-21(16-18-10-4-1-5-11-18)20(19-12-6-2-7-13-19)17-22-14-8-3-9-15-22/h1-2,4-7,10-13,20H,3,8-9,14-17H2",pKaH1,9.03,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, N-(2-benzylcarbonyl-2-phenyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin974,CCCCN1CCCCC1,"InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3",pKaH1,10.47,23,I=0.01,E3ah,Approximate,H16,,,"piperidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin974,CCCCN1CCCCC1,"InChI=1S/C9H19N/c1-2-3-7-10-8-5-4-6-9-10/h2-9H2,1H3",pKaH1,10.43,26,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin975,CCCCN1CCCCC1C,"InChI=1S/C10H21N/c1-3-4-8-11-9-6-5-7-10(11)2/h10H,3-9H2,1-2H3",pKaH1,10.7,26,I=0.002,E3ah,Approximate,H16,,,"piperidine, 1-n-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin976,N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C21H24N2/c22-18-21(19-10-4-1-5-11-19,20-12-6-2-7-13-20)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13H,3,8-9,14-17H2",pKaH1,8.02,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-cyano-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin977,N#CCN1CCCCC1,"InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2",pKaH1,4.55,25,C=0.01,E3bg,Approximate,S75,,,"piperidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin977,N#CCN1CCCCC1,"InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2",pKaH1,4.5,,No details given,,Uncertain,M26,,,"piperidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin978,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1,"InChI=1S/C22H26N2/c1-19(24-15-9-4-10-16-24)17-22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3",pKaH1,7.68,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-cyano-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin978,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCCCC1,"InChI=1S/C22H26N2/c1-19(24-15-9-4-10-16-24)17-22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3",pKaH1,8.93,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(3-cyano-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin979,CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C22H26N2/c1-19(17-24-15-9-4-10-16-24)22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3",pKaH1,7.49,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-cyano-2-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin979,CC(CN1CCCCC1)C(C#N)(c1ccccc1)c1ccccc1,"InChI=1S/C22H26N2/c1-19(17-24-15-9-4-10-16-24)22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3",pKaH1,8.83,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(3-cyano-2-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin980,CC(C)(C#N)N1CCCCC1,"InChI=1S/C9H16N2/c1-9(2,8-10)11-6-4-3-5-7-11/h3-7H2,1-2H3",pKaH1,9.22,25,C=0.01,E3bg,Approximate,S75,,,"piperidine, 1-(1-cyano-1-methyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin980,CC(C)(C#N)N1CCCCC1,"InChI=1S/C9H16N2/c1-9(2,8-10)11-6-4-3-5-7-11/h3-7H2,1-2H3",pKaH1,9.2,,No details given,,Uncertain,M26,,,"piperidine, 1-(1-cyano-1-methyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin981,O=C(Nc1ccccc1)Nc1ccc(CC(CN2CCCCC2)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1,"InChI=1S/C34H37N5O2/c40-33(35-29-10-4-1-5-11-29)37-31-18-14-26(15-19-31)24-28(25-39-22-8-3-9-23-39)27-16-20-32(21-17-27)38-34(41)36-30-12-6-2-7-13-30/h1-2,4-7,10-21,28H,3,8-9,22-25H2,(H2,35,37,40)(H2,36,38,41)",pKaH1,7.99,25,C=10-4,E3dg,Uncertain,K58,,,"piperidine, 1-(2,3-(dicarbanilido)propyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin982,C[C@@H]1CCCCN1C,"InChI=1S/C7H15N/c1-7-5-3-4-6-8(7)2/h7H,3-6H2,1-2H3/t7-/m1/s1",pKaH1,10.22,25,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,10.92,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,10.1,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,11.07,25,C=0.05,E3bg,Approximate,H57,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,10.83,22,"C=0.005, I=0.005",E3dg,Approximate,P57,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,22+2, +perrin983,C[C@@H]1CCC[C@H](C)N1,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",pKaH1,10.92,20,No details,,Uncertain,H6,,,"piperidine, cis-2,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,20+1, +perrin984,CN(C)CCN1CCCCC1,"InChI=1S/C9H20N2/c1-10(2)8-9-11-6-4-3-5-7-11/h3-9H2,1-2H3",pKaH1,9.403,25,"C~0.03, I=0.04 to 0.2","E3bg, R4",Approximate,F36,,,"piperidine, 1-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin984,CN(C)CCN1CCCCC1,"InChI=1S/C9H20N2/c1-10(2)8-9-11-6-4-3-5-7-11/h3-9H2,1-2H3",pKaH2,5.975,25,"C~0.03, I=0.04 to 0.2","E3bg, R4",Approximate,F36,,,"piperidine, 1-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin985,CC(C(=O)C(c1ccccc1)c1ccccc1)N1CCCCC1,"InChI=1S/C21H25NO/c1-17(22-15-9-4-10-16-22)21(23)20(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,17,20H,4,9-10,15-16H2,1H3",pKaH1,9.45,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(2-diphenylmethylcarbonyl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin986,c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1,"InChI=1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2",pKaH1,8.91,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin987,CCN1CCCCC1,"InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3",pKaH1,10.45,23,I=0.01,E3ah,Approximate,H16,,,"piperidine, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin988,CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H29NO/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3",pKaH1,8.81,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-ethylcarbonyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin989,CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3",pKaH1,8.53,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin989,CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3",pKaH1,10.35,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin990,CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCCCC1,"InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)20(2)19-25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3",pKaH1,9.4,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(3-ethylcarbonyl-2-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin991,CCC1CCCNC1O,"InChI=1S/C7H15NO/c1-2-6-4-3-5-8-7(6)9/h6-9H,2-5H2,1H3",pKaH1,9.09,25,I=0.005,E3ah,Approximate,H16,,,"piperidine, 3-ethyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin992,CCN1CCCCC1C,"InChI=1S/C8H17N/c1-3-9-7-5-4-6-8(9)2/h8H,3-7H2,1-2H3",pKaH1,10.66,25,I=0.01,E3ah,Approximate,H16,,,"piperidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin992,CCN1CCCCC1C,"InChI=1S/C8H17N/c1-3-9-7-5-4-6-8(9)2/h8H,3-7H2,1-2H3",pKaH1,10.66,25,C=0.02,E3dg,Approximate,A6,,,"piperidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin993,C[C@@H]1CCC[C@H](C)N1CC(C)(C)O,"InChI=1S/C11H23NO/c1-9-6-5-7-10(2)12(9)8-11(3,4)13/h9-10,13H,5-8H2,1-4H3/t9-,10+",pKaH1,10.5,22,"C=0.005, I=0.005",E3dg,Approximate,P57,,,"piperidine, 1-(2-hydroxy-2-methyl)propyl-cis-2,6-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,22+2, +perrin994,OC(CN1CCCCC1)CN1CCCCC1,"InChI=1S/C13H26N2O/c16-13(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h13,16H,1-12H2",pKaH1,9.48,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(2-hydroxy-3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin994,OC(CN1CCCCC1)CN1CCCCC1,"InChI=1S/C13H26N2O/c16-13(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h13,16H,1-12H2",pKaH2,7.47,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(2-hydroxy-3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin995,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,10.07,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin995,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,9.42,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin995,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,10.08,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin995,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,10.19,25,C=0.001 to 0.01,E3bg,Approximate,H8,,,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,10.92,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,10.09,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,11.02,23.2,I=0.01,E3ah,Approximate,H16,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,11.08,25,C=0.05,E3bg,Approximate,H57,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,10.95,25,C=0.02,E3dg,Approximate,A6,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin996,CC1CCCCN1,"InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3",pKaH1,11.15,20.1,No details,,Uncertain,H6,,,"piperidine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin997,C[C@H]1CCCNC1,"InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3/t6-/m0/s1",pKaH1,11.07,25,C=0.05,E3bg,Approximate,H57,,,"piperidine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin998,CN1CCC(c2ccccc2)(c2ccccc2)CC1,"InChI=1S/C18H21N/c1-19-14-12-18(13-15-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3",pKaH1,8.65,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-methyl-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin999,CC(CC(c1ccccc1)c1ccccc1)N1CCCCC1,"InChI=1S/C21H27N/c1-18(22-15-9-4-10-16-22)17-21(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3",pKaH1,8.75,25,I=0.013,E3bg,Approximate,B41,,,"piperidine, 1-(1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1000,CC(C=C(c1cccs1)c1cccs1)N1CCCCC1,"InChI=1S/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3",pKaH1,8.41,25,I=0.013,E3bg,Approximate,B42,,,"piperidine, 1-(1-methyl-3,3-dithienyl)prop-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1001,CC(C=C(c1cccs1)c1cccs1)N1CCCCC1C,"InChI=1S/C18H23NS2/c1-14-7-3-4-10-19(14)15(2)13-16(17-8-5-11-20-17)18-9-6-12-21-18/h5-6,8-9,11-15H,3-4,7,10H2,1-2H3",pKaH1,7.41,25,I=0.013,E3bg,Approximate,B42,,,"piperidine, 2-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1002,CC1CCCN(C(C)C=C(c2cccs2)c2cccs2)C1,"InChI=1S/C18H23NS2/c1-14-6-3-9-19(13-14)15(2)12-16(17-7-4-10-20-17)18-8-5-11-21-18/h4-5,7-8,10-12,14-15H,3,6,9,13H2,1-2H3",pKaH1,8.23,25,I=0.013,E3bg,Approximate,B42,,,"piperidine, 3-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1003,CC1CCN(C(C)C=C(c2cccs2)c2cccs2)CC1,"InChI=1S/C18H23NS2/c1-14-7-9-19(10-8-14)15(2)13-16(17-5-3-11-20-17)18-6-4-12-21-18/h3-6,11-15H,7-10H2,1-2H3",pKaH1,8.15,25,I=0.013,E3bg,Approximate,B42,,,"piperidine, 4-methyl-1-(1-methyl-3,3-dithienyl)prop-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1004,CCC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,"InChI=1S/C21H27N/c1-3-18(2)22-16-14-21(15-17-22,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18H,3,14-17H2,1-2H3",pKaH1,9.67,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperidine, 1-(1-methylpropyl)-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1005,CN1C(C)(C)CCCC1(C)C,"InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3",pKaH1,11.19,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,6,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1005,CN1C(C)(C)CCCC1(C)C,"InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3",pKaH1,10.57,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,6,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1006,C1CCN(CCN2CCCCC2)CC1,InChI=1S/C12H24N2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H2,pKaH1,9.47,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(2-piperidino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1006,C1CCN(CCN2CCCCC2)CC1,InChI=1S/C12H24N2/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H2,pKaH2,6.25,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(2-piperidino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1007,C1CCN(CCCN2CCCCC2)CC1,InChI=1S/C13H26N2/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-13H2,pKaH1,9.95,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1007,C1CCN(CCCN2CCCCC2)CC1,InChI=1S/C13H26N2/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15/h1-13H2,pKaH2,7.9,25,C=0.005,E3bg,Approximate,G8,,,"piperidine, 1-(3-piperidino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1008,C1CCC(C2CCCCN2)NC1,"InChI=1S/C10H20N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h9-12H,1-8H2",pKaH1,10.16,,"C=0.01, I=0.1 (KCl), ""mixed"" constants",E,Approximate,B40,,,"piperidine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1008,C1CCC(C2CCCCN2)NC1,"InChI=1S/C10H20N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h9-12H,1-8H2",pKaH2,~7,,"C=0.01, I=0.1 (KCl), ""mixed"" constants",E,Uncertain,B40,,,"piperidine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1009,CCCN1CCCCC1,"InChI=1S/C8H17N/c1-2-6-9-7-4-3-5-8-9/h2-8H2,1H3",pKaH1,10.41,26.5,C=0.02,E3bg,Approximate,A6,,,"piperidine, 1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1010,CCCC1CCCCN1,"InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3",pKb,3.1,not_stated,C=0.01 to 0.05,O2,Uncertain,K47,,,"piperidine, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1011,c1cncc([C@@H]2CCCCN2)c1,"InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1",pKaH1,~11,29.5,I<=0.03,O5,Uncertain,L49,,,"piperidine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,29.5+1.5, +perrin1011,c1cncc([C@@H]2CCCCN2)c1,"InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1",pKaH2,3.21,29.5,I<=0.03,O5,Approximate,L49,,,"piperidine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,29.5+1.5, +perrin1012,CC1CCN(C)C(C)(C)C1,"InChI=1S/C9H19N/c1-8-5-6-10(4)9(2,3)7-8/h8H,5-7H2,1-4H3",pKaH1,10.18,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1013,CC1CCCC(C)(C)N1C,"InChI=1S/C9H19N/c1-8-6-5-7-9(2,3)10(8)4/h8H,5-7H2,1-4H3",pKaH1,10.7,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 1,2,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1014,CC1(C)CCCC(C)(C)N1,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3",pKaH1,11.18,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1014,CC1(C)CCCC(C)(C)N1,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3",pKaH1,10.48,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1014,CC1(C)CCCC(C)(C)N1,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3",pKaH1,10.45,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1014,CC1(C)CCCC(C)(C)N1,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3",pKaH1,11.07,25,C=0.01,E3dg,Approximate,H4,,,"piperidine, 2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1015,C[C@@H]1CCC[C@H](C)N1C,"InChI=1S/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8+",pKaH1,10.15,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, cis-1,2,6-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1016,CC1CCNC(C)(C)C1,"InChI=1S/C8H17N/c1-7-4-5-9-8(2,3)6-7/h7,9H,4-6H2,1-3H3",pKaH1,11.04,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1016,CC1CCNC(C)(C)C1,"InChI=1S/C8H17N/c1-7-4-5-9-8(2,3)6-7/h7,9H,4-6H2,1-3H3",pKaH1,10.26,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1017,CC1CCCC(C)(C)N1,"InChI=1S/C8H17N/c1-7-5-4-6-8(2,3)9-7/h7,9H,4-6H2,1-3H3",pKaH1,11.21,30,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6-trimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1017,CC1CCCC(C)(C)N1,"InChI=1S/C8H17N/c1-7-5-4-6-8(2,3)9-7/h7,9H,4-6H2,1-3H3",pKaH1,10.35,59.6,C=0.05,E3bg,Approximate,H8,,,"piperidine, 2,2,6-trimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.25,18,C=0.05,E3bg,Approximate,B103,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.21,25,C=0.005,E3bg,Approximate,G9,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.32,20,"I=0.15, concentration constant",E3bg,Approximate,H40,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.34,18,C=0.004 to 0.5,"E3dh, R4",Approximate,K53,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.19,20,C=0.017,E3bg,Approximate,A39,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.17,22,"C=0.005, I=0.005",E3dg,Approximate,P57,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.29,20,"C=6x10-5 to 4x10-4, I=0.028",O5,Approximate,H61,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+2, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.25,25,C=0.005 and 0.1,E3dg,Approximate,L50,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.18,25,C=0.005 and 0.1,E3bg,Approximate,M62,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.25,25,C=0.005 and 0.1,E3bg,Approximate,B16,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.16,25.3,I=0.01,O5,Approximate,H45,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.22,25,"I<0.015, C<10-3",O5,Approximate,A63,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.23,24,C=0.04,E3bg,Approximate,J3,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.17,20,C=0.04,E3bg,Approximate,C38,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.17,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.44,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.28,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.11,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1018,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.22,24.3,I=0.02,O5,Approximate,P37,,,Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1019,CC(=O)Nc1ccccn1,"InChI=1S/C7H8N2O/c1-6(10)9-7-4-2-3-5-8-7/h2-5H,1H3,(H,8,9,10)",pKaH1,4.09,not_stated,C=0.03,E,Uncertain,J19,,,"pyridine, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1020,CC(=O)Nc1cccnc1,"InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)",pKaH1,4.37,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin1020,CC(=O)Nc1cccnc1,"InChI=1S/C7H8N2O/c1-6(10)9-7-3-2-4-8-5-7/h2-5H,1H3,(H,9,10)",pKaH1,4.46,not_stated,C=0.02,E,Uncertain,J19,,,"pyridine, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1021,CC(=O)Nc1ccncc1,"InChI=1S/C7H8N2O/c1-6(10)9-7-2-4-8-5-3-7/h2-5H,1H3,(H,8,9,10)",pKaH1,5.87,not_stated,C=0.02,E,Uncertain,J19,,,"pyridine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1022,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.18,25,I=0.01,E3ah,Approximate,H16,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1023,CC(=O)N=c1ccccn1C,"InChI=1S/C8H10N2O/c1-7(11)9-8-5-3-4-6-10(8)2/h3-6H,1-2H3",pKaH1,7.12,not_stated,C=0.01,E,Uncertain,J19,,,"pyridine, 2-acetylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1024,CC(=O)N=c1ccn(C)cc1,"InChI=1S/C8H10N2O/c1-7(11)9-8-3-5-10(2)6-4-8/h3-6H,1-2H3",pKaH1,11.03,c,C=0.02,E,Uncertain,J19,,,"pyridine, 4-acetylimino-1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.82,20,C=0.017,E3bg,Approximate,A39,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.71,25,C=0.017,"E, g",,J16,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.55,35,C=0.017,"E, g",,J16,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.4,45,C=0.017,"E, g",,J16,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,7.14,5.4,C=0.02,E3bg,Approximate,E23,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.51,35,C=0.02,E3bg,Approximate,E23,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1025,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH2,-7.6,,In aq. H2SO4 solutions,O6,Uncertain,B48,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,5.94,20,C=0.017,E3bg,Approximate,A39,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6.03,24,C=0.04,E3bg,Approximate,J3,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1, +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH2,-1.3,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J3,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1,H2SO4 +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6.03,25,"C=5x10-5, in aq. H2SO4 solutions","E, g",,J16,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,5.91,35,"C=5x10-5, in aq. H2SO4 solutions","E, g",,J16,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,5.78,45,"C=5x10-5, in aq. H2SO4 solutions","E, g",,J16,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6.37,5.4,C=0.02,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,5.91,35,C=0.02,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6,20,C=0.05,E3bg,Approximate,A22,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1026,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH2,-1.5,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A22,, Other measurement: F7,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.8731,0,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.7043,5,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.5486,10,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.3979,15,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.2524,20,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.1141,25,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.9783,30,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.8455,35,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.717,40,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.5941,45,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.4768,50,"(m), I=0.006 to 0.1","E1ch, R4",Reliable,B29,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH2,-6.55,,"(m), I=0.006 to 0.1",O6,Uncertain,H50,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.13,20,"(m), I=0.006 to 0.1",E3bg,Approximate,A39,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.71,5.4,"(m), I=0.006 to 0.1",E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.29,20,"(m), I=0.006 to 0.1",E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.89,35,"(m), I=0.006 to 0.1",E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.18,25,"(m), I=0.006 to 0.1","E, g",,J16,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.93,35,"(m), I=0.006 to 0.1","E, g",,J16,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.67,45,"(m), I=0.006 to 0.1","E, g",,J16,," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.7,5.4,"(m), I=0.006 to 0.1",E3bg,Approximate,E23,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1027,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,8.89,35,"(m), I=0.006 to 0.1",E3bg,Approximate,E23,Thermodynamic quantities are derived from the results," Other measurements: F7, H23, V5","pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1028,Nc1ccncc1Br,"InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)",pKaH1,7.34,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1028,Nc1ccncc1Br,"InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)",pKaH1,7.05,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1028,Nc1ccncc1Br,"InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)",pKaH1,6.76,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1029,Nc1ncccc1C(=O)O,"InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)",pKb,11.6,,,,,C5,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1029,Nc1ncccc1C(=O)O,"InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)",pKa1,6.58,,,,,C5,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1030,Nc1cccnc1C(=O)O,"InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10)",pKb,12.67,,,,,C5,,,"pyridine, 3-amino-2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1030,Nc1cccnc1C(=O)O,"InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10)",pKa1,7.18,,,,,C5,,,"pyridine, 3-amino-2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1031,Nc1ccc(Cl)cn1,"InChI=1S/C5H5ClN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)",pKaH1,4.83,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1032,CC1=CCN(N)C(C)=C1,"InChI=1S/C7H12N2/c1-6-3-4-9(8)7(2)5-6/h3,5H,4,8H2,1-2H3",pKaH1,7.84,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 1-amino-4,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1033,Cc1cncc(C)c1N,"InChI=1S/C7H10N2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3,(H2,8,9)",pKaH1,9.95,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1033,Cc1cncc(C)c1N,"InChI=1S/C7H10N2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3,(H2,8,9)",pKaH1,9.53,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1033,Cc1cncc(C)c1N,"InChI=1S/C7H10N2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3,(H2,8,9)",pKaH1,9.16,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,10.03,10,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.94,10,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.75,20,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.78,20,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.52,30,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.84,30,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.17,40,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.61,40,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,G28,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.52,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1034,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.8,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1035,CCc1cnccc1N,"InChI=1S/C7H10N2/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3,(H2,8,9)",pKaH1,9.94,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1035,CCc1cnccc1N,"InChI=1S/C7H10N2/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3,(H2,8,9)",pKaH1,9.49,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1035,CCc1cnccc1N,"InChI=1S/C7H10N2/c1-2-6-5-9-4-3-7(6)8/h3-5H,2H2,1H3,(H2,8,9)",pKaH1,9.12,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1036,CC(C)c1cnccc1N,"InChI=1S/C8H12N2/c1-6(2)7-5-10-4-3-8(7)9/h3-6H,1-2H3,(H2,9,10)",pKaH1,9.98,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1036,CC(C)c1cnccc1N,"InChI=1S/C8H12N2/c1-6(2)7-5-10-4-3-8(7)9/h3-6H,1-2H3,(H2,9,10)",pKaH1,9.59,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1036,CC(C)c1cnccc1N,"InChI=1S/C8H12N2/c1-6(2)7-5-10-4-3-8(7)9/h3-6H,1-2H3,(H2,9,10)",pKaH1,9.13,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,9.09,10,No details of temp. or concn,E3bg,,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.78,20,No details of temp. or concn,E3bg,,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.51,30,No details of temp. or concn,E3bg,Approximate,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,3.1,30,No details of temp. or concn,E3bg,Uncertain,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,30 (assumed), +perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.34,40,No details of temp. or concn,E3bg,Approximate,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,2.8,40,No details of temp. or concn,E3bg,Uncertain,G28,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,40 (assumed), +perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.62,25,"C=0.003, I=0.015, ""mixed"" constant",E3bg,Approximate,H55,Thermodynamic quantities are derived from the results,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,1.85,20,c and I not stated,O5,Uncertain,H55,Thermodynamic quantities are derived from the results,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1037,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKb,6,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin1038,Cc1cccnc1N,"InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,7.24,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1039,Cc1ccnc(N)c1,"InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.48,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1040,Cc1ccc(N)nc1,"InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.22,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1041,Cc1cccc(N)n1,"InChI=1S/C6H8N2/c1-5-3-2-4-6(7)8-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.41,not_stated,C=0.014,E3bg,Uncertain,F7,,,"pyridine, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1042,NCc1cccnc1,"InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2",pKb,5.96,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyridine, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1043,Cc1cnccc1N,"InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,9.88,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1043,Cc1cnccc1N,"InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,9.45,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1043,Cc1cnccc1N,"InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,9,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH1,9.18,10,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH2,2.9,10,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH1,8.83,20,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH2,2.9,20,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH1,8.7,30,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH2,2.9,30,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH1,8.48,40,,E3bg,Approximate,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1044,Cc1ccc(CN)cn1,"InChI=1S/C7H10N2/c1-6-2-3-7(4-8)5-9-6/h2-3,5H,4,8H2,1H3",pKaH2,2.9,40,,E3bg,Uncertain,W14,Thermodynamic quantities are derived from the results,,"pyridine, 3-aminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1045,Nc1ccc(-c2ccccn2)cc1,"InChI=1S/C11H10N2/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,12H2",pKaH1,5.7,not_stated,"C=5x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol +perrin1045,Nc1ccc(-c2ccccn2)cc1,"InChI=1S/C11H10N2/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-8H,12H2",pKaH2,2.47,not_stated,"C=5x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol +perrin1046,Nc1ccc(-c2ccncc2)cc1,"InChI=1S/C11H10N2/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,12H2",pKaH1,6.26,not_stated,"C=3x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol +perrin1046,Nc1ccc(-c2ccncc2)cc1,"InChI=1S/C11H10N2/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,12H2",pKaH2,2.75,not_stated,"C=3x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol +perrin1047,Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)",pKaH1,8.82,,,E3bh,Uncertain,B47,,,"pyridine, 2-amino-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1047,Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)",pKb1,9.8,,,E3bh,Uncertain,B47,,,"pyridine, 2-amino-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1047,Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)",pKb2,12.1,,,E3bh,Uncertain,B47,,,"pyridine, 2-amino-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1048,Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-11-6-3-9(13)7-14-11/h1-7H,12-13H2,(H,14,15)",pKaH1,8.47,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridine, 5-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1048,Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-11-6-3-9(13)7-14-11/h1-7H,12-13H2,(H,14,15)",pKb1,11,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridine, 5-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1048,Nc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1,"InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-11-6-3-9(13)7-14-11/h1-7H,12-13H2,(H,14,15)",pKb2,12.52,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridine, 5-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1049,Cc1nc(C)c(C)c(N)c1C,"InChI=1S/C9H14N2/c1-5-7(3)11-8(4)6(2)9(5)10/h1-4H3,(H2,10,11)",pKaH1,10.99,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1049,Cc1nc(C)c(C)c(N)c1C,"InChI=1S/C9H14N2/c1-5-7(3)11-8(4)6(2)9(5)10/h1-4H3,(H2,10,11)",pKaH1,10.57,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1049,Cc1nc(C)c(C)c(N)c1C,"InChI=1S/C9H14N2/c1-5-7(3)11-8(4)6(2)9(5)10/h1-4H3,(H2,10,11)",pKaH1,10.21,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-amino-2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1050,O=C(Nc1ccccn1)c1ccccc1,"InChI=1S/C12H10N2O/c15-12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11/h1-9H,(H,13,14,15)",pKaH1,3.33,not_stated,C=0.03,E,Uncertain,J19,,,"pyridine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1051,O=C(Nc1cccnc1)c1ccccc1,"InChI=1S/C12H10N2O/c15-12(10-5-2-1-3-6-10)14-11-7-4-8-13-9-11/h1-9H,(H,14,15)",pKaH1,3.8,not_stated,C=2x10-4,O,Uncertain,J19,,,"pyridine, 3-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1052,O=C(Nc1ccncc1)c1ccccc1,"InChI=1S/C12H10N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h1-9H,(H,13,14,15)",pKaH1,5.32,not_stated,C=0.009,E,Uncertain,J19,,,"pyridine, 4-benzamido-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1053,Cn1ccc(=NC(=O)c2ccccc2)cc1,"InChI=1S/C13H12N2O/c1-15-9-7-12(8-10-15)14-13(16)11-5-3-2-4-6-11/h2-10H,1H3",pKaH1,9.89,not_stated,C=0.01,E,Uncertain,J19,,,"pyridine, 4-benzoylimino-1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1054,c1ccc(Cc2ccccn2)cc1,"InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2",pKaH1,5.13,25,C=0.002 AND 0.006,E3dg,Approximate,L50,,,"pyridine, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH1,8.95,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH1,8.7,0,"I=0.06, ""mixed"" constants",E3bg,Uncertain,A64,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH1,8.15,25,"I=0.06, ""mixed"" constants",E3bg,Uncertain,A64,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH1,8.96,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1055,CN(C)CCN(Cc1ccccc1)c1ccccn1,"InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3",pKaH2,3.92,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-[benzyl(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1056,O=c1ccccn1OCc1ccccc1,"InChI=1S/C12H11NO2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10H2",pKaH1,-1.7,not_stated,C=6x10-5,O,Uncertain,G5,,,"pyridine, 1-benzyloxy-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1057,O=c1ccn(OCc2ccccc2)cc1,"InChI=1S/C12H11NO2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2",pKaH1,2.58,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-benzyloxy-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1058,Cc1ncc(CO)c(C)c1OCc1ccccc1,"InChI=1S/C15H17NO2/c1-11-14(9-17)8-16-12(2)15(11)18-10-13-6-4-3-5-7-13/h3-8,17H,9-10H2,1-2H3",pKaH1,5.52,16.5,"C=10-4, as hydrochloride, I not stated",O5,Uncertain,L67,,,"pyridine, 3-benzyloxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,16.5+0.5, +perrin1059,c1ccc(CSc2ccccn2)cc1,"InChI=1S/C12H11NS/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9H,10H2",pKaH1,3.23,not_stated,"C=7x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,J18,,,"pyridine, 2-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1060,c1ccc(CSc2ccncc2)cc1,"InChI=1S/C12H11NS/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12/h1-9H,10H2",pKaH1,5.41,not_stated,"C=7x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,J18,,,"pyridine, 4-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1061,Brc1ccccn1,InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,0.9,25,"In aq. HCl solutions, fBH+ assumed equal to fH+",O6,Uncertain,B127,,,"pyridine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin1061,Brc1ccccn1,InChI=1S/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,0.71,25,C=0.1,E3dg,Uncertain,L50,,,"pyridine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1062,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.99,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1062,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.91,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1062,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.85,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1062,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.84,25,In aq. HCl solutions,O6,Approximate,B127,,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin1063,Brc1ccncc1,InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,3.78,20,"As hydrochloride, in formate and acetate buffers",O5,Approximate,S66,,,"pyridine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1064,CN(C)c1ccncc1Br,"InChI=1S/C7H9BrN2/c1-10(2)7-3-4-9-5-6(7)8/h3-5H,1-2H3",pKaH1,6.77,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1064,CN(C)c1ccncc1Br,"InChI=1S/C7H9BrN2/c1-10(2)7-3-4-9-5-6(7)8/h3-5H,1-2H3",pKaH1,6.53,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1064,CN(C)c1ccncc1Br,"InChI=1S/C7H9BrN2/c1-10(2)7-3-4-9-5-6(7)8/h3-5H,1-2H3",pKaH1,6.29,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1065,CNc1ccncc1Br,"InChI=1S/C6H7BrN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9)",pKaH1,7.82,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1065,CNc1ccncc1Br,"InChI=1S/C6H7BrN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9)",pKaH1,7.49,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1065,CNc1ccncc1Br,"InChI=1S/C6H7BrN2/c1-8-6-2-3-9-4-5(6)7/h2-4H,1H3,(H,8,9)",pKaH1,7.14,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1066,Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1,"InChI=1S/C11H10BrN3O2S/c12-11-6-3-9(7-14-11)15-18(16,17)10-4-1-8(13)2-5-10/h1-7,15H,13H2",pKaH1,7.12,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"pyridine, 2-bromo-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol +perrin1066,Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1,"InChI=1S/C11H10BrN3O2S/c12-11-6-3-9(7-14-11)15-18(16,17)10-4-1-8(13)2-5-10/h1-7,15H,13H2",pKb,12,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyridine, 2-bromo-5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1067,Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1,"InChI=1S/C11H10BrN3O2S/c12-8-1-6-11(14-7-8)15-18(16,17)10-4-2-9(13)3-5-10/h1-7H,13H2,(H,14,15)",pKaH1,7.15,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"pyridine, 5-bromo-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol +perrin1067,Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1,"InChI=1S/C11H10BrN3O2S/c12-8-1-6-11(14-7-8)15-18(16,17)10-4-2-9(13)3-5-10/h1-7H,13H2,(H,14,15)",pKb,12.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyridine, 5-bromo-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1068,CN(C)CCN(c1ccccn1)c1ccc(Br)s1,"InChI=1S/C13H16BrN3S/c1-16(2)9-10-17(12-5-3-4-8-15-12)13-7-6-11(14)18-13/h3-8H,9-10H2,1-2H3",pKaH1,8.63,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[(5-bromo-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1069,CC(C)(C)c1ccccn1,"InChI=1S/C9H13N/c1-9(2,3)8-6-4-5-7-10-8/h4-7H,1-3H3",pKaH1,5.76,25,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,,"pyridine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin1070,CC(C)(C)c1cccnc1,"InChI=1S/C9H13N/c1-9(2,3)8-5-4-6-10-7-8/h4-7H,1-3H3",pKaH1,5.82,25,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,,"pyridine, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin1071,CC(C)(C)c1ccncc1,"InChI=1S/C9H13N/c1-9(2,3)8-4-6-10-7-5-8/h4-7H,1-3H3",pKaH1,5.99,25,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,,,"pyridine, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin1072,NC(=O)c1ccccn1,"InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",pKaH1,2.1,20,"C=10-4 to 5x10-4, “mixed” constants, I not stated",O5,Uncertain,J6,,,"pyridine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, +perrin1072,NC(=O)c1ccccn1,"InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",pKaH2,< -1.0,20,"C=10-4 to 5x10-4, “mixed” constants, I not stated",O5,Uncertain,J6,,,"pyridine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, +perrin1073,NC(=O)c1cccnc1,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",pKaH1,3.35,20,"C=3x10-4, I=0.01(NaCl), acetate buffers",O5,Approximate,J7,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+2, +perrin1073,NC(=O)c1cccnc1,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",pKaH2,0.5,20,"C=3x10-4, in aq. HCl solutions",O6,Uncertain,J7,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+2,HCl +perrin1073,NC(=O)c1cccnc1,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",pKaH1,3.328,20,I<0.01 to 0.1 (KCl),"O5, R4",Reliable,W31,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1073,NC(=O)c1cccnc1,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",pKaH1,3.2,20,C=0.01,E3bg,Approximate,W31,,,"pyridine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1074,NC(=O)c1ccncc1,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",pKaH1,3.61,20,"I=0.01(K1), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, +perrin1074,NC(=O)c1ccncc1,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",pKaH2,< -1.0,20,C=10-4 to 5x10-4,O5,Uncertain,J6,,,"pyridine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.5,18,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.49,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,0.99,25,In aq. H2SO4 solutions,O6,Approximate,E32,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.39,25,"I=0.03, acetate buffers",O5,Approximate,E32,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.01,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.32,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,0.79,25,I=0.02 to 0.6,"E1cg, R4",Approximate,L64,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.6,20,C=10-4 to 5x10-4,O5,Uncertain,J6,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.4,20,"I=0.01(K2), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20+2, +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.06,25,"I=0.01(K2), C=10-4 to 5x10-4",E,Approximate,L63,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1075,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.37,25,"I=0.01(K2), C=10-4 to 5x10-4",E,Approximate,L63,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,2.03,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.83,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,2,25,"I=0.03, acetate buffers",O5,Approximate,E32,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.82,25,"I=0.03, acetate buffers",O5,Approximate,E32,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,2.07,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.81,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,3.55,22,"C~4x10-4, I=0.01 photographic",O5,Uncertain,H62,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.95,22,"C~4x10-4, I=0.01 photographic",O5,Uncertain,H62,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,22+2, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKaH1,2.07,25,"C~4x10-4, I=0.01 photographic",E,,L63,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1076,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.73,25,"C~4x10-4, I=0.01 photographic",E,,L63,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.74,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.96,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.77,25,"I=0.015, HCl + acetate buffers",O5,Approximate,E32,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.84,25,"I=0.015, HCl + acetate buffers",O5,Approximate,E32,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.84,22,C between 0.03 and 0.05,E3bg,Approximate,G48,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.86,22,C between 0.03 and 0.05,E3bg,Approximate,G48,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.7,20,"I=0.01 (K2), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+2, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.95,20,"I=0.01 (K2), C=10-4 to 5x10-4",O5,Approximate,J6,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20+2, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKaH1,1.7,25,"I=0.01 (K2), C=10-4 to 5x10-4",E,,L63,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1077,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.89,25,"I=0.01 (K2), C=10-4 to 5x10-4",E,,L63,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1078,Cn1cc(C(=O)O)ccc1=O,"InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)",pKaH1,-1.7,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A22,,,"pyridine, 3-carboxy-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1078,Cn1cc(C(=O)O)ccc1=O,"InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)",pKa1,3.86,20,C=0.005,E3bg,Approximate,A22,,,"pyridine, 3-carboxy-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin1079,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKaH1,0.9,18,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,HCl +perrin1079,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKa1,5.83,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1080,Clc1ccccn1,InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,0.49,25,C=0.1,E3dg,Uncertain,L50,,,"pyridine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1080,Clc1ccccn1,InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,0.72,25,"In aq. solutions, fBH+ assumed equal to fH+",O6,Uncertain,B127,,,"pyridine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1081,Clc1cccnc1,InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.84,25,In aq. solutions,O6,Approximate,B127,,,"pyridine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1082,Clc1ccncc1,InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,3.84,20,"As hydrochloride, in formate and acetate buffers",O5,Approximate,S66,,,"pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",pKaH1,9.48,0,"I=0.06, “mixed” constant",E3bg,Approximate,A64,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",pKaH1,9.13,25,"I=0.06, “mixed” constant",E3bg,Approximate,A64,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",pKaH1,9.16,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1083,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",pKaH1,9.16,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-[p-chloro-α-(2-dimethylaminoethyl)benzyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1084,O=[N+]([O-])c1cccnc1Cl,InChI=1S/C5H3ClN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,pKaH1,-2.6,20,"C=8x10-5, in aq. H2SO4 solutions",O6,Uncertain,W30,,,"pyridine, 2-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1085,Clc1ccc(C#Cc2ccncc2)cc1,InChI=1S/C13H8ClN/c14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h3-10H,pKaH1,4.54,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-chlorophenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1087,Clc1ccc(/C=C/c2ccncc2)cc1,InChI=1S/C13H10ClN/c14-13-5-3-11(4-6-13)1-2-12-7-9-15-10-8-12/h1-10H/b2-1+,pKaH1,5.66,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-4-p-chlorostyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1088,CN(C)CCN(c1ccccn1)c1ccc(Cl)s1,"InChI=1S/C13H16ClN3S/c1-16(2)9-10-17(12-5-3-4-8-15-12)13-7-6-11(14)18-13/h3-8H,9-10H2,1-2H3",pKaH1,8.7,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-[(5-chloro-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1088,CN(C)CCN(c1ccccn1)c1ccc(Cl)s1,"InChI=1S/C13H16ClN3S/c1-16(2)9-10-17(12-5-3-4-8-15-12)13-7-6-11(14)18-13/h3-8H,9-10H2,1-2H3",pKaH1,8.42,25,"C between 0.002 and 0.01, as citrate",E3bg,Uncertain,L54,,,"pyridine, 2-[(5-chloro-2-thienyl)(2-dimethylaminoethyl)amino]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1089,N#Cc1ccccn1,InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H,pKaH1,-0.26,not_stated,C=10-4,O,Uncertain,M30,,,"pyridine, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1090,N#Cc1cccnc1,"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",pKaH1,1.39,24,C=0.04,E3bg,Uncertain,J3,,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,24+1, +perrin1090,N#Cc1cccnc1,"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",pKaH1,1.36,not_stated,C=0.01 to 0.1,E3bg,Uncertain,J3,,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1091,N#Cc1ccncc1,InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H,pKaH1,1.9,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyridine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1092,Nc1ccc(N)nc1,"InChI=1S/C5H7N3/c6-4-1-2-5(7)8-3-4/h1-3H,6H2,(H2,7,8)",pKaH1,6.48,20,C=0.05,E3bg,Approximate,A22,,,"pyridine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1092,Nc1ccc(N)nc1,"InChI=1S/C5H7N3/c6-4-1-2-5(7)8-3-4/h1-3H,6H2,(H2,7,8)",pKaH2,2.13,20,C=0.05,E3bg,Uncertain,A22,,,"pyridine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1093,Nc1ccncc1N,"InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)",pKaH1,9.01,20,C=0.05,E3bg,Approximate,A48,,,"pyridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1094,N#Cc1cccc(C#N)n1,InChI=1S/C7H3N3/c8-4-6-2-1-3-7(5-9)10-6/h1-3H,pKaH1,< -2.0,not_stated,C=10-4,O,Uncertain,M30,,,"pyridine, 2,6-dicyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1095,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKaH1,-1.95,not_stated,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1,2-dihydro-1-hydroxy-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1095,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKa1,4.67,not_stated,C=0.02,E,Uncertain,J20,,,"pyridine, 1,2-dihydro-1-hydroxy-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin1096,On1ccc(=S)cc1,"InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H",pKaH1,1.53,not_stated,C=7x10-5,O,Uncertain,J20,,,"pyridine, 1,4-dihydro-1-hydroxy-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1096,On1ccc(=S)cc1,"InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H",pKa1,3.82,not_stated,C=0.02,E,Uncertain,J20,,,"pyridine, 1,4-dihydro-1-hydroxy-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin1097,COn1ccccc1=N,"InChI=1S/C6H8N2O/c1-9-8-5-3-2-4-6(8)7/h2-5,7H,1H3",pKaH1,12.4,not_stated,"Neutral solution decomposes on standing, back titration of perchlorate",E,Uncertain,G5,,,"pyridine, 1,2-dihydro-2-imino-1-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1098,COn1ccc(=N)cc1,"InChI=1S/C6H8N2O/c1-9-8-4-2-6(7)3-5-8/h2-5,7H,1H3",pKaH1,>11,not_stated,"C=0.008, back titration of perchlorate",E,Uncertain,G5,,,"pyridine, 1,4-dihydro-4-imino-1-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1099,Cn1ccccc1=N,"InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3",pKaH1,12.2,21,"C=0.01, as hydriodide, ""mixed"" constant",E3bg,Uncertain,A67,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1100,Cn1ccc(=N)cc1,"InChI=1S/C6H8N2/c1-8-4-2-6(7)3-5-8/h2-5,7H,1H3",pKaH1,12.5,21,"C=0.01, as hydriodide, ""mixed"" constant",E3bg,Uncertain,A67,,,"pyridine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1101,Cn1ccccc1=NS(C)(=O)=O,"InChI=1S/C7H10N2O2S/c1-9-6-4-3-5-7(9)8-12(2,10)11/h3-6H,1-2H3",pKaH1,-0.33,,"C=3x10-5, temp and ionic strength not stated",O,Uncertain,J21,,,"pyridine, 1,2-dihydro-2-methanesulphonylimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1102,Cn1ccc(=NS(C)(=O)=O)cc1,"InChI=1S/C7H10N2O2S/c1-9-5-3-7(4-6-9)8-12(2,10)11/h3-6H,1-2H3",pKaH1,3.42,not_stated,C=0.009,E,Uncertain,J21,,,"pyridine, 1,4-dihydro-4-methanesulphonylimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1103,COn1ccccc1=O,"InChI=1S/C6H7NO2/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3",pKaH1,-1.3,not_stated,C=10-4,O,Uncertain,G5,,,"pyridine, 1,2-dihydro-1-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1104,CON1C=CCCC1=O,"InChI=1S/C6H9NO2/c1-9-7-5-3-2-4-6(7)8/h3,5H,2,4H2,1H3",pKaH1,2.57,not_stated,C=0.09,E,Uncertain,G5,,,"pyridine, 1,4-dihydro-1-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1105,CN1C=CCCC1=O,"InChI=1S/C6H9NO/c1-7-5-3-2-4-6(7)8/h3,5H,2,4H2,1H3",pKaH1,0.32,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyridine, 1,4-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1106,Cn1ccc(=O)cc1,"InChI=1S/C6H7NO/c1-7-4-2-6(8)3-5-7/h2-5H,1H3",pKaH1,3.29,20,C=0.02,E3bg,Approximate,A50,,,"pyridine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1107,Cn1ccccc1=S,"InChI=1S/C6H7NS/c1-7-5-3-2-4-6(7)8/h2-5H,1H3",pKaH1,-1.22,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"pyridine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1107,Cn1ccccc1=S,"InChI=1S/C6H7NS/c1-7-5-3-2-4-6(7)8/h2-5H,1H3",pKaH1,-1.62,not_stated,"C=10-4, aq. H2SO4 solutions up to 2% in ethanol",O6,Uncertain,J18,,,"pyridine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1108,Cn1ccc(=S)cc1,"InChI=1S/C6H7NS/c1-7-4-2-6(8)3-5-7/h2-5H,1H3",pKaH1,1.43,not_stated,"C=9x10-5, in phosphate buffer or aq. H2SO4 solution, up to 2% in ethanol","O5, O6",Uncertain,J18,,,"pyridine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1108,Cn1ccc(=S)cc1,"InChI=1S/C6H7NS/c1-7-4-2-6(8)3-5-7/h2-5H,1H3",pKaH1,1.3,20,C=0.05,E3bg,Uncertain,A28,,,"pyridine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1109,Oc1ccnc(O)c1,"InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)",pKaH1,1.37,20,C=0.05,E3bg,Uncertain,A50,,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1109,Oc1ccnc(O)c1,"InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)",pKa1,6.545,20,C=0.02,E3bg,Approximate,A50,,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1109,Oc1ccnc(O)c1,"InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)",pKa2,13,20,C=0.02,E3bg,Uncertain,A50,,,"pyridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1110,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.57,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1110,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.6,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.99,25,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.86,35,"I=0.5, ""mixed"" constant",E3ag,Approximate,B135,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.77,25,C=0.005,E3bg,Approximate,G9,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.63,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1111,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.72,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1112,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.4,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1112,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.47,,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.6,25,C=0.005,E3bg,Approximate,G9,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.69,22,"C=0.005, I=0.005",E3dg,Approximate,P57,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2, +perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.42,26.7,I=0.01,O5,Approximate,H45,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.72,25,"C<10-3, I<0.015",O5,Approximate,A63,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.77,20,"C<10-3, I<0.015",E3bg,Approximate,C38,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.75,25,"C=10.4, 0.05 M acetate buffers",O5,Approximate,B130,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin1113,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.64,25,Insufficient details,E3b,Uncertain,P9,, Other measurements: G33,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1114,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.46,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1114,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.52,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.15,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.14,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.42,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.25,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1115,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.02,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1116,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,10.14,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1116,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,9.7,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1116,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,9.33,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1117,CN(C)CCc1ccccn1,"InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3",pKaH1,8.75,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1117,CN(C)CCc1ccccn1,"InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3",pKaH2,3.46,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1118,CN(C)CCc1cccnc1,"InChI=1S/C9H14N2/c1-11(2)7-5-9-4-3-6-10-8-9/h3-4,6,8H,5,7H2,1-2H3",pKaH1,8.86,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1118,CN(C)CCc1cccnc1,"InChI=1S/C9H14N2/c1-11(2)7-5-9-4-3-6-10-8-9/h3-4,6,8H,5,7H2,1-2H3",pKaH2,4.3,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1119,CCc1cnccc1N(C)C,"InChI=1S/C9H14N2/c1-4-8-7-10-6-5-9(8)11(2)3/h5-7H,4H2,1-3H3",pKaH1,9.02,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1119,CCc1cnccc1N(C)C,"InChI=1S/C9H14N2/c1-4-8-7-10-6-5-9(8)11(2)3/h5-7H,4H2,1-3H3",pKaH1,8.67,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1119,CCc1cnccc1N(C)C,"InChI=1S/C9H14N2/c1-4-8-7-10-6-5-9(8)11(2)3/h5-7H,4H2,1-3H3",pKaH1,8.33,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1120,CN(C)CCc1ccncc1,"InChI=1S/C9H14N2/c1-11(2)8-5-9-3-6-10-7-4-9/h3-4,6-7H,5,8H2,1-2H3",pKaH1,8.7,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1120,CN(C)CCc1ccncc1,"InChI=1S/C9H14N2/c1-11(2)8-5-9-3-6-10-7-4-9/h3-4,6-7H,5,8H2,1-2H3",pKaH2,4.66,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1121,CN(C)CCC(c1ccccc1)c1ccccn1,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",pKaH1,9.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1121,CN(C)CCC(c1ccccc1)c1ccccn1,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",pKaH1,9.4,0,"I=0.06, ""mixed"" constant",,Uncertain,A64,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1121,CN(C)CCC(c1ccccc1)c1ccccn1,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",pKaH1,8.83,25,"I=0.06, ""mixed"" constant",,Uncertain,A64,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1121,CN(C)CCC(c1ccccc1)c1ccccn1,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",pKaH1,9.29,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-(α-(2-dimethylaminoethyl)benzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1122,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH1,8.85,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1122,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH1,8.92,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1122,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH2,4.02,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)(p-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1123,CN(C)CCN(c1ccccn1)c1cccs1,"InChI=1S/C13H17N3S/c1-15(2)9-10-16(13-7-5-11-17-13)12-6-3-4-8-14-12/h3-8,11H,9-10H2,1-2H3",pKaH1,8.85,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1123,CN(C)CCN(c1ccccn1)c1cccs1,"InChI=1S/C13H17N3S/c1-15(2)9-10-16(13-7-5-11-17-13)12-6-3-4-8-14-12/h3-8,11H,9-10H2,1-2H3",pKaH1,8.91,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1123,CN(C)CCN(c1ccccn1)c1cccs1,"InChI=1S/C13H17N3S/c1-15(2)9-10-16(13-7-5-11-17-13)12-6-3-4-8-14-12/h3-8,11H,9-10H2,1-2H3",pKaH2,3.66,25,"C between 0.002 and 0.01, as hydrochloride",E3dg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-2-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1124,CN(C)CCN(c1ccsc1)c1ccccn1,"InChI=1S/C13H17N3S/c1-15(2)8-9-16(12-6-10-17-11-12)13-5-3-4-7-14-13/h3-7,10-11H,8-9H2,1-2H3",pKaH1,8.93,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-3-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1124,CN(C)CCN(c1ccsc1)c1ccccn1,"InChI=1S/C13H17N3S/c1-15(2)8-9-16(12-6-10-17-11-12)13-5-3-4-7-14-13/h3-7,10-11H,8-9H2,1-2H3",pKaH2,3.94,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyridine, 2-((2-dimethylaminoethyl)-3-thienylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1125,CC(C)c1cnccc1N(C)C,"InChI=1S/C10H16N2/c1-8(2)9-7-11-6-5-10(9)12(3)4/h5-8H,1-4H3",pKaH1,8.62,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1125,CC(C)c1cnccc1N(C)C,"InChI=1S/C10H16N2/c1-8(2)9-7-11-6-5-10(9)12(3)4/h5-8H,1-4H3",pKaH1,8.26,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1125,CC(C)c1cnccc1N(C)C,"InChI=1S/C10H16N2/c1-8(2)9-7-11-6-5-10(9)12(3)4/h5-8H,1-4H3",pKaH1,7.96,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1126,CN(C)Cc1ccccn1,"InChI=1S/C8H12N2/c1-10(2)7-8-5-3-4-6-9-8/h3-6H,7H2,1-2H3",pKaH1,8.12,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1126,CN(C)Cc1ccccn1,"InChI=1S/C8H12N2/c1-10(2)7-8-5-3-4-6-9-8/h3-6H,7H2,1-2H3",pKaH2,2.58,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1127,CN(C)Cc1cccnc1,"InChI=1S/C8H12N2/c1-10(2)7-8-4-3-5-9-6-8/h3-6H,7H2,1-2H3",pKaH1,8,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1127,CN(C)Cc1cccnc1,"InChI=1S/C8H12N2/c1-10(2)7-8-4-3-5-9-6-8/h3-6H,7H2,1-2H3",pKaH2,3.17,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1128,CN(C)Cc1ccncc1,"InChI=1S/C8H12N2/c1-10(2)7-8-3-5-9-6-4-8/h3-6H,7H2,1-2H3",pKaH1,7.66,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1128,CN(C)Cc1ccncc1,"InChI=1S/C8H12N2/c1-10(2)7-8-3-5-9-6-4-8/h3-6H,7H2,1-2H3",pKaH2,3.39,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1129,Cc1cnccc1N(C)C,"InChI=1S/C8H12N2/c1-7-6-9-5-4-8(7)10(2)3/h4-6H,1-3H3",pKaH1,9.03,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1129,Cc1cnccc1N(C)C,"InChI=1S/C8H12N2/c1-7-6-9-5-4-8(7)10(2)3/h4-6H,1-3H3",pKaH1,8.69,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1129,Cc1cnccc1N(C)C,"InChI=1S/C8H12N2/c1-7-6-9-5-4-8(7)10(2)3/h4-6H,1-3H3",pKaH1,8.35,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1130,CN(C)c1ccc(N=Nc2ccccn2)cc1,"InChI=1S/C13H14N4/c1-17(2)12-8-6-11(7-9-12)15-16-13-5-3-4-10-14-13/h3-10H,1-2H3",pKaH1,4.5,25,“Mixed” constants,O5,Uncertain,K41,,,"pyridine, 2-(4-dimethylamino)phenylazo-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1130,CN(C)c1ccc(N=Nc2ccccn2)cc1,"InChI=1S/C13H14N4/c1-17(2)12-8-6-11(7-9-12)15-16-13-5-3-4-10-14-13/h3-10H,1-2H3",pKaH2,2,25,“Mixed” constants,O5,Uncertain,K41,,,"pyridine, 2-(4-dimethylamino)phenylazo-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1131,CN(C)c1ccc(N=Nc2ccncc2)cc1,"InChI=1S/C13H14N4/c1-17(2)13-5-3-11(4-6-13)15-16-12-7-9-14-10-8-12/h3-10H,1-2H3",pKaH1,5.8,25,“Mixed” constants,O5,Uncertain,K39,,,"pyridine, 4-(4-dimethylamino)phenylazo-",['manual_no_smiles'],1,,perrin,,AH,25+3, +perrin1131,CN(C)c1ccc(N=Nc2ccncc2)cc1,"InChI=1S/C13H14N4/c1-17(2)13-5-3-11(4-6-13)15-16-12-7-9-14-10-8-12/h3-10H,1-2H3",pKaH2,3.4,25,“Mixed” constants,O5,Uncertain,K39,,,"pyridine, 4-(4-dimethylamino)phenylazo-",['manual_no_smiles'],1,,perrin,,AH,25+3, +perrin1132,Cc1cncc(C)c1N(C)C,"InChI=1S/C9H14N2/c1-7-5-10-6-8(2)9(7)11(3)4/h5-6H,1-4H3",pKaH1,8.55,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1132,Cc1cncc(C)c1N(C)C,"InChI=1S/C9H14N2/c1-7-5-10-6-8(2)9(7)11(3)4/h5-6H,1-4H3",pKaH1,8.12,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1132,Cc1cncc(C)c1N(C)C,"InChI=1S/C9H14N2/c1-7-5-10-6-8(2)9(7)11(3)4/h5-6H,1-4H3",pKaH1,7.81,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1133,CNc1c(C)cncc1C,"InChI=1S/C8H12N2/c1-6-4-10-5-7(2)8(6)9-3/h4-5H,1-3H3,(H,9,10)",pKaH1,9.89,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1133,CNc1c(C)cncc1C,"InChI=1S/C8H12N2/c1-6-4-10-5-7(2)8(6)9-3/h4-5H,1-3H3,(H,9,10)",pKaH1,9.96,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1133,CNc1c(C)cncc1C,"InChI=1S/C8H12N2/c1-6-4-10-5-7(2)8(6)9-3/h4-5H,1-3H3,(H,9,10)",pKaH1,8.98,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1134,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH1,4.33,0,I=0.1 and corrected to I=0 by assuming log f = -0.509z^2 I^[1/2] / (1 + I^[1/2]),O5,Uncertain,M22,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1134,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH2,2.64,0,I=0.1 and corrected to I=0 by assuming log f = -0.509z^2 I^[1/2] / (1 + I^[1/2]),O5,Uncertain,M22,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1135,CCOc1ccncc1,"InChI=1S/C7H9NO/c1-2-9-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,6.67,20,,E3bg,Approximate,C38,,,"pyridine, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1136,CCOC(=O)c1cccnc1,"InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3",pKaH1,3.35,20,,E3bg,Approximate,C38,,,"pyridine, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1137,CCOC(=O)c1ccncc1,"InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3",pKaH1,3.45,20,,E3bg,Approximate,C38,,,"pyridine, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1138,CCc1ccccn1,"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3",pKaH1,5.89,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1138,CCc1ccccn1,"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3",pKaH1,5.99,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1138,CCc1ccccn1,"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3",pKaH1,5.97,25,"C=10-4, acetate buffers",O5,Approximate,B130,,,"pyridine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.56,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.7,20,"C=10-4, 0.05M acetate buffers",E3bg,Approximate,C38,,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.7,25,I between 0.0008 and 0.0057,O5,Approximate,B130,,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,6,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.81,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1139,CCc1cccnc1,"InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3",pKaH1,5.6,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1140,CCc1ccncc1,"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,5.87,25,"C<10-3, I<0.015",O5,Approximate,A63,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1140,CCc1ccncc1,"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,6.02,20,"C<10-3, I<0.015",E3bg,Approximate,C38,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1140,CCc1ccncc1,"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,6.02,25,"C=10-4, acetate buffers",O5,Approximate,B130,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin1141,CCc1cccnc1O,"InChI=1S/C7H9NO/c1-2-6-4-3-5-8-7(6)9/h3-5H,2H2,1H3,(H,8,9)",pKaH1,5,25,I=0.01,E3ah,Approximate,H16,,,"pyridine, 3-ethyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1142,CCc1cncc(C)c1,"InChI=1S/C8H11N/c1-3-8-4-7(2)5-9-6-8/h4-6H,3H2,1-2H3",pKaH1,6.3,,,,,G42,,,"pyridine, 3-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1143,CCc1ccc(C)nc1,"InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3",pKaH1,6.51,20,,E3bg,Approximate,C38,,,"pyridine, 3-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1144,CCc1cnccc1NC,"InChI=1S/C8H12N2/c1-3-7-6-10-5-4-8(7)9-2/h4-6H,3H2,1-2H3,(H,9,10)",pKaH1,10.35,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1144,CCc1cnccc1NC,"InChI=1S/C8H12N2/c1-3-7-6-10-5-4-8(7)9-2/h4-6H,3H2,1-2H3,(H,9,10)",pKaH1,9.89,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1144,CCc1cnccc1NC,"InChI=1S/C8H12N2/c1-3-7-6-10-5-4-8(7)9-2/h4-6H,3H2,1-2H3,(H,9,10)",pKaH1,9.48,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1145,CCN1CCCC=C1C,"InChI=1S/C8H15N/c1-3-9-7-5-4-6-8(9)2/h6H,3-5,7H2,1-2H3",pKaH1,11.53,25,C=0.02,E3dg,Approximate,A6,,,"pyridine, 1-ethyl-1,4,5,6-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1146,Fc1ccccn1,InChI=1S/C5H4FN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,-0.44,25,In aq. solutions,O6,Uncertain,B127,,,"pyridine, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1147,Fc1cccnc1,InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.97,25,In aq. solutions,O6,Approximate,B127,,,"pyridine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1147,Fc1cccnc1,InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,3,20,In aq. solutions,E3bg,Uncertain,C38,,,"pyridine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKa1,12.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N2,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.76,25,"C=10-4, I=0.2(KNO3), ""mixed"" constants",,,C1,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,4.13,5,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,4,15,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.84,25,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.76,30,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.57,40,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.42,50,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.25,60,C=10-4,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1148,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.761,25,Also temperatures from 5-40 deg. C,O5,,C1,,,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1149,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.8,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1149,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKa1,13.1,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N2,,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin1149,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.698,25,Results given for temperatures from 5-40 deg. C,O5,,C1,,,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1150,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.77,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1150,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKa1,12.2,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N2,,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin1150,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.53,25,Also temperatures from 5-40 deg. C,O5,,C1,,,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1151,O=Cc1ncccc1O,"InChI=1S/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H",pKaH1,3.4,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 2-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1151,O=Cc1ncccc1O,"InChI=1S/C6H5NO2/c8-4-5-6(9)2-1-3-7-5/h1-4,9H",pKa1,6.95,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 2-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1152,O=Cc1ccncc1O,"InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H",pKaH1,4.05,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 4-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1152,O=Cc1ccncc1O,"InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H",pKa1,6.77,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 4-formyl-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1153,COc1cccnc1C=O,"InChI=1S/C7H7NO2/c1-10-7-3-2-4-8-6(7)5-9/h2-5H,1H3",pKaH1,3.89,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 2-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1153,COc1cccnc1C=O,"InChI=1S/C7H7NO2/c1-10-7-3-2-4-8-6(7)5-9/h2-5H,1H3",pKa1,12.95,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N3,,,"pyridine, 2-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1154,COc1cnccc1C=O,"InChI=1S/C7H7NO2/c1-10-7-4-8-3-2-6(7)5-9/h2-5H,1H3",pKaH1,4.45,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N3,,,"pyridine, 4-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1154,COc1cnccc1C=O,"InChI=1S/C7H7NO2/c1-10-7-4-8-3-2-6(7)5-9/h2-5H,1H3",pKa1,11.7,20,"C=10-4, I=0.2(KNO3), ""mixed"" constants",O5,Uncertain,N3,,,"pyridine, 4-formyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1155,CCCCCCc1ccccn1,"InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3",pKaH1,5.95,25,C=0.001,E3dg,Approximate,L50,,,"pyridine, 2-hexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1156,NNC(=O)c1ccccn1,"InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)",pKaH2,<1,20,,E3b,Uncertain,A21,,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1156,NNC(=O)c1ccccn1,"InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)",pKaH1,2.86,20,,E3b,Uncertain,A21,,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1156,NNC(=O)c1ccccn1,"InChI=1S/C6H7N3O/c7-9-6(10)5-3-1-2-4-8-5/h1-4H,7H2,(H,9,10)",pKa1,12.27,20,,E3b,Uncertain,A21,,,"pyridine, 2-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1157,NNC(=O)c1cccnc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",pKaH2,1.86,20,,E3b,Uncertain,A21,,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1157,NNC(=O)c1cccnc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",pKaH1,3.29,20,,E3b,Uncertain,A21,,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1157,NNC(=O)c1cccnc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",pKa1,11.47,20,,E3b,Uncertain,A21,,,"pyridine, 3-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1158,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKaH1,1.82,20,C=0.002,E3bg,Uncertain,A16,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1158,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa1,3.52,20,C=0.002,E3bg,Approximate,A16,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1158,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa2,10.79,20,C=0.002,E3bg,Approximate,A16,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1158,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa1,3.61,21,Conductometric titration of 0.01M solution,C1,Approximate,F5,,,"pyridine, 4-hydrazinocarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1159,Oc1ccccn1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,0.75,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1159,Oc1ccccn1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,11.65,20,C=0.01,E3bg,Approximate,A40,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1159,Oc1ccccn1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,1.25,25,C=0.01,E3dg,Uncertain,S87,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1159,Oc1ccccn1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,11.99,25,C=0.01,E3dg,Approximate,S87,,,"pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKaH1,4.79,20,C=0.05,E3bg,Approximate,A50,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,8.75,20,C=0.01,E3bg,Approximate,A40,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKaH1,4.8,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,8.74,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, +perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKaH1,5.1,25,"I=0.1, ""mixed"" constants",O5,Uncertain,M40,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1160,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,8.6,25,"I=0.1, ""mixed"" constants",O5,Uncertain,M40,,,"pyridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1161,Oc1ccncc1,"InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKaH1,3.2,20,C=0.05,E3bg,Approximate,A50,,,"pyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1161,Oc1ccncc1,"InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKa1,11.12,,C=0.01,E3bg,Approximate,A40,,,"pyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1163,OC(c1ccccc1)(c1ccccc1)c1ccccn1,"InChI=1S/C18H15NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-14,20H",pKaH1,3.9,25,,O5,Uncertain,A80,,,"pyridine, 2-(hydroxydiphenylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1164,OCc1ncccc1O,"InChI=1S/C6H7NO2/c8-4-5-6(9)2-1-3-7-5/h1-3,8-9H,4H2",pKaH1,5,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1164,OCc1ncccc1O,"InChI=1S/C6H7NO2/c8-4-5-6(9)2-1-3-7-5/h1-3,8-9H,4H2",pKa1,9.07,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1165,OCc1ccncc1O,"InChI=1S/C6H7NO2/c8-4-5-1-2-7-3-6(5)9/h1-3,8-9H,4H2",pKaH1,5,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1165,OCc1ccncc1O,"InChI=1S/C6H7NO2/c8-4-5-1-2-7-3-6(5)9/h1-3,8-9H,4H2",pKa1,8.95,20,"C=10.4, I=0.2(KNO3), ""mixed"" constants",O5,Approximate,N2,,,"pyridine, 3-hydroxy-4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1166,Cc1ncc(CO)c(C)c1O,"InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3",pKaH1,5.4,16.5,"C=10-4, as hydrochloride, I not stated",O5,Uncertain,L67,,,"pyridine, 3-hydroxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,16.5+0.5, +perrin1166,Cc1ncc(CO)c(C)c1O,"InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3",pKa1,9.98,16.5,"C=10-4, as hydrochloride, I not stated",O5,Uncertain,L67,,,"pyridine, 3-hydroxy-5-hydroxymethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,16.5+0.5, +perrin1167,Oc1ccccc1-c1ccccn1,"InChI=1S/C11H9NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h1-8,13H",pKaH1,4.19,20,,E3bg,Approximate,A52,,,"pyridine, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1167,Oc1ccccc1-c1ccccn1,"InChI=1S/C11H9NO/c13-11-7-2-1-5-9(11)10-6-3-4-8-12-10/h1-8,13H",pKa1,10.64,20,,E3bg,Approximate,A52,,,"pyridine, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1169,Ic1ccccn1,InChI=1S/C5H4IN/c6-5-3-1-2-4-7-5/h1-4H,pKaH1,1.82,25,In aq. HCl solutions,O6,Approximate,B127,,,"pyridine, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin1170,Ic1cccnc1,InChI=1S/C5H4IN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,3.25,25,In aq. HCl solutions,O6,Approximate,B127,,,"pyridine, 3-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin1171,Ic1ccncc1,InChI=1S/C5H4IN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,4.02,20,,O5,Approximate,S66,,,"pyridine, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1172,CC(C)c1ccccn1,"InChI=1S/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3",pKaH1,5.83,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,"pyridine, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin1173,CC(C)c1cccnc1,"InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3",pKaH1,5.72,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin1173,CC(C)c1cccnc1,"InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3",pKaH1,6.1,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1173,CC(C)c1cccnc1,"InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3",pKaH1,5.88,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1173,CC(C)c1cccnc1,"InChI=1S/C8H11N/c1-7(2)8-4-3-5-9-6-8/h3-7H,1-2H3",pKaH1,5.68,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1174,CC(C)c1ccncc1,"InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3",pKaH1,6.02,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,,,"pyridine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin1175,CNc1ccncc1C(C)C,"InChI=1S/C9H14N2/c1-7(2)8-6-11-5-4-9(8)10-3/h4-7H,1-3H3,(H,10,11)",pKaH1,10.42,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1175,CNc1ccncc1C(C)C,"InChI=1S/C9H14N2/c1-7(2)8-6-11-5-4-9(8)10-3/h4-7H,1-3H3,(H,10,11)",pKaH1,9.98,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1175,CNc1ccncc1C(C)C,"InChI=1S/C9H14N2/c1-7(2)8-6-11-5-4-9(8)10-3/h4-7H,1-3H3,(H,10,11)",pKaH1,9.52,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-isopropyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1176,Sc1ccccn1,"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,-1.07,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A82,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1176,Sc1ccccn1,"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,10,20,C=0.01,E3bg,Approximate,A82,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1176,Sc1ccccn1,"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,-1.38,not_stated,"C=8x10-5, aq. H2SO4 solutions, up to 2% in ethanol",O6,Uncertain,J18,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1176,Sc1ccccn1,"InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,9.81,not_stated,C=0.01,E,Uncertain,J18,,,"pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1177,Sc1cccnc1,"InChI=1S/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H",pKaH1,2.26,20,C=0.005,E3bg,Approximate,A28,,,"pyridine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1177,Sc1cccnc1,"InChI=1S/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,7.03,20,C=0.005,E3bg,Approximate,A28,,,"pyridine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1178,Sc1ccncc1,"InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKaH1,1.48,20,"C=2.5x10-4, in aq. H2SO4 solutions",O6,Approximate,A28,,,"pyridine, 4-mercapto-",['manual_inconsistent'],1,,perrin,,AH,,H2SO4 +perrin1178,Sc1ccncc1,"InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKa1,8.86,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 4-mercapto-",['manual_inconsistent'],1,,perrin,,A,, +perrin1178,Sc1ccncc1,"InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKaH1,1.48,not_stated,"C=5x10-5, in phosphate buffer or aq. H2SO4 solution, up to 2% in ethanol","O5, O6",Uncertain,J18,,,"pyridine, 4-mercapto-",['manual_inconsistent'],1,,perrin,,AH,,H2SO4 +perrin1178,Sc1ccncc1,"InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",pKa1,8.65,not_stated,C=0.02,E,Uncertain,J18,,,"pyridine, 4-mercapto-",['manual_inconsistent'],1,,perrin,,A,, +perrin1179,CN1C=CC=C(S)C1,"InChI=1S/C6H9NS/c1-7-4-2-3-6(8)5-7/h2-4,8H,5H2,1H3",pKaH1,2.25,20,C=0.005,E3bg,Approximate,A28,,,"pyridine, 3-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1180,CS(=O)(=O)Nc1ccccn1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-4-2-3-5-7-6/h2-5H,1H3,(H,7,8)",pKaH1,1.1,not_stated,"C=4x10-5, I not stated",O,Uncertain,J21,,,"pyridine, 2-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1180,CS(=O)(=O)Nc1ccccn1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-4-2-3-5-7-6/h2-5H,1H3,(H,7,8)",pKa1,8.02,not_stated,C=0.02,E,Uncertain,J21,,,"pyridine, 2-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1181,CS(=O)(=O)Nc1cccnc1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-3-2-4-7-5-6/h2-5,8H,1H3",pKaH1,3.43,not_stated,"C=0.04, 0.02, resp",E,Uncertain,J21,,,"pyridine, 3-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1181,CS(=O)(=O)Nc1cccnc1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-3-2-4-7-5-6/h2-5,8H,1H3",pKa1,7.02,not_stated,"C=0.04, 0.02, resp",E,Uncertain,J21,,,"pyridine, 3-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1182,CS(=O)(=O)Nc1ccncc1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-2-4-7-5-3-6/h2-5H,1H3,(H,7,8)",pKaH1,3.64,not_stated,C=0.02,E,Uncertain,J21,,,"pyridine, 4-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1182,CS(=O)(=O)Nc1ccncc1,"InChI=1S/C6H8N2O2S/c1-11(9,10)8-6-2-4-7-5-3-6/h2-5H,1H3,(H,7,8)",pKa1,9.07,not_stated,C=0.02,E,Uncertain,J21,,,"pyridine, 4-methanesulphonamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1183,COc1ccccn1,"InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.06,25,C=0.01,E3bg,Approximate,M62,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1183,COc1ccccn1,"InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.25,20,C=0.01,E3bg,Approximate,A50,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1183,COc1ccccn1,"InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.4,20,C=0.01,E3bg,Approximate,C38,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1184,COc1cccnc1,"InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.91,25,,E3bg,Approximate,M62,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1184,COc1cccnc1,"InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.84,20,"C=2x10-4, buffer conc., 0.01M",O5,Approximate,A50,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1184,COc1cccnc1,"InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.91,20,"C=2x10-4, buffer conc., 0.01M",E3bg,Approximate,C38,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1185,COc1ccncc1,"InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.47,25,,E3bg,Approximate,M62,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1185,COc1ccncc1,"InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.58,20,C=0.02,E3bg,Approximate,A50,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1185,COc1ccncc1,"InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.55,20,C=0.02,E3bg,Approximate,C38,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1186,COC(=O)c1ccccn1,"InChI=1S/C7H7NO2/c1-10-7(9)6-4-2-3-5-8-6/h2-5H,1H3",pKaH1,2.21,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1187,COc1cncc(-c2ccccc2)c1C,"InChI=1S/C13H13NO/c1-10-12(8-14-9-13(10)15-2)11-6-4-3-5-7-11/h3-9H,1-2H3",pKaH1,5,,Few details,E3bg,Uncertain,M55,,,"pyridine, 3-methoxy-4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1188,COC(=O)c1cccnc1,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3",pKaH1,3.13,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1189,COC(=O)c1ccncc1,"InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3",pKaH1,3.26,22,C between 0.05 and 0.1,E3bg,Approximate,G48,,,"pyridine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1190,COc1ccc(C#Cc2ccncc2)cc1,"InChI=1S/C14H11NO/c1-16-14-6-4-12(5-7-14)2-3-13-8-10-15-11-9-13/h4-11H,1H3",pKaH1,4.8,not_stated,"In phosphate buffers, up to 20% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-methoxyphenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1191,COc1ccc(/C=C/c2ccncc2)cc1,"InChI=1S/C14H13NO/c1-16-14-6-4-12(5-7-14)2-3-13-8-10-15-11-9-13/h2-11H,1H3/b3-2+",pKaH1,6.03,not_stated,"In phosphate buffers, up to 20% in ethanol",O5,Uncertain,K4,," For pKs of all mono- and di-methylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, trans-4-p-methoxystyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.94,25,C=0.005,E3bg,Approximate,G9,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.92,25,C=0.002 to 0.01,E3bg,Approximate,B16,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.94,25,I=0.013,O5,Approximate,H45,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.96,25,"C<10-3, I<0.015",O5,Approximate,A63,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.97,20,"C<10-3, I<0.015",E3bg,Approximate,C38,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.97,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.94,25,C=0.1,E3dg,Approximate,L50,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1192,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.92,25,Insufficient details,E3b,Uncertain,P9,," Other measurements: B135, G33","pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.52,25,Insufficient details,E3bg,Approximate,M62,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.67,24.6,I=0.013,O5,Approximate,H45,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.63,25,"C<10-3, I<0.015",O5,Approximate,A63,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.76,24,C=0.04,E3bg,Approximate,J3,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.68,20,C=0.04,E3bg,Approximate,C38,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.68,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.96,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.8,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.61,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1193,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.66,25,Insufficient details,E3b,Uncertain,P9,, Other measurement: G33,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.03,25,C=0.005,E3bg,Approximate,G9,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.19,20,"I=0.15, concentration constant",E3bg,Approximate,H40,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.08,25,"I=0.15, concentration constant",E3bg,Approximate,M62,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.05,24.3,I=0.013,O5,Approximate,H45,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.98,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,A63,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.05,24,C=0.04,E3bg,Approximate,J3,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.02,20,C=0.04,E3bg,Approximate,C38,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.02,25,"C=10-4, 0.05M acetate buffers",O5,Approximate,B130,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.23,50,"C=10-4, 0.05M acetate buffers",E3bg,Approximate,L2,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1194,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6,25,Insufficient details,E3b,Uncertain,P9,," Other measurements: B135, G33","pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1195,CC(=O)N(C)c1ccccn1,"InChI=1S/C8H10N2O/c1-7(11)10(2)8-5-3-4-6-9-8/h3-6H,1-2H3",pKaH1,2.01,not,C=3x10-6,O,Uncertain,J19,,,"pyridine, 2-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1196,CC(=O)N(C)c1cccnc1,"InChI=1S/C8H10N2O/c1-7(11)10(2)8-4-3-5-9-6-8/h3-6H,1-2H3",pKaH1,3.52,not,C=0.01,E,Uncertain,J19,,,"pyridine, 3-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1197,CC(=O)N(C)c1ccncc1,"InChI=1S/C8H10N2O/c1-7(11)10(2)8-3-5-9-6-4-8/h3-6H,1-2H3",pKaH1,4.62,not,C=0.01,E,Uncertain,J19,,,"pyridine, 4-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1198,CNc1ccncc1,"InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)",pKaH1,10.1,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1198,CNc1ccncc1,"InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)",pKaH1,9.65,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1198,CNc1ccncc1,"InChI=1S/C6H8N2/c1-7-6-2-4-8-5-3-6/h2-5H,1H3,(H,7,8)",pKaH1,9.27,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH1,10.13,10,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH2,3.57,10,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH1,9.78,20,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH2,3.46,20,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH1,9.65,30,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH2,3.58,30,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH1,9.49,40,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1199,CNCCc1ccccn1,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",pKaH2,3.38,40,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-(2-methylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH1,9.3,10,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH1,9.1,20,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH1,8.82,30,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH2,2.92,30,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH1,8.62,40,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1200,CNCc1ccccn1,"InChI=1S/C7H10N2/c1-8-6-7-4-2-3-5-9-7/h2-5,8H,6H2,1H3",pKaH2,2.91,40,,G28,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1201,CN(C(=O)c1ccccc1)c1ccccn1,"InChI=1S/C13H12N2O/c1-15(12-9-5-6-10-14-12)13(16)11-7-3-2-4-8-11/h2-10H,1H3",pKaH1,1.44,not_stated,C=3x10-5,O,Uncertain,J19,,,"pyridine, 2-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1202,CN(C(=O)c1ccccc1)c1cccnc1,"InChI=1S/C13H12N2O/c1-15(12-8-5-9-14-10-12)13(16)11-6-3-2-4-7-11/h2-10H,1H3",pKaH1,3.66,not_stated,C=9x10-5,O,Uncertain,J19,,,"pyridine, 3-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1203,CN(C(=O)c1ccccc1)c1ccncc1,"InChI=1S/C13H12N2O/c1-15(12-7-9-14-10-8-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3",pKaH1,4.68,not_stated,C=0.01,E,Uncertain,J19,,,"pyridine, 4-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1204,CN(c1ccccn1)S(C)(=O)=O,"InChI=1S/C7H10N2O2S/c1-9(12(2,10)11)7-5-3-4-6-8-7/h3-6H,1-2H3",pKaH1,1.73,,"C=6x10-5, temp. and ionic strength not stated",O,Uncertain,J21,,,"pyridine, 2-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1205,CN(c1cccnc1)S(C)(=O)=O,"InChI=1S/C7H10N2O2S/c1-9(12(2,10)11)7-4-3-5-8-6-7/h3-6H,1-2H3",pKaH1,3.94,not_stated,C=004,E,Uncertain,J21,,,"pyridine, 3-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1206,CN(c1ccncc1)S(C)(=O)=O,"InChI=1S/C7H10N2O2S/c1-9(12(2,10)11)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,5.14,not_stated,C=0.01,E,Uncertain,J21,,,"pyridine, 4-(N-methylmethanesulphonamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH1,9.26,10,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH2,2.97,10,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH1,8.84,20,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH2,3.17,20,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH1,8.79,30,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH2,2.96,30,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH1,8.43,40,See ref. G28,E3bg,Approximate,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1207,CNc1cccc(C)n1,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8-2)9-6/h3-5H,1-2H3,(H,8,9)",pKaH2,2.9,40,See ref. G28,E3bg,Uncertain,R12,Thermodynamic quantities are derived from the results,,"pyridine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1208,CNc1ccncc1C,"InChI=1S/C7H10N2/c1-6-5-9-4-3-7(6)8-2/h3-5H,1-2H3,(H,8,9)",pKaH1,10.25,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1208,CNc1ccncc1C,"InChI=1S/C7H10N2/c1-6-5-9-4-3-7(6)8-2/h3-5H,1-2H3,(H,8,9)",pKaH1,9.84,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1208,CNc1ccncc1C,"InChI=1S/C7H10N2/c1-6-5-9-4-3-7(6)8-2/h3-5H,1-2H3,(H,8,9)",pKaH1,9.43,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1209,Cc1ccnc(-c2cc(C)ccn2)c1,"InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3",pKaH1,5.32,25,"I=0.1(KNO3), “mixed” constant",E3bg,Approximate,Y3,,,"pyridine, 4-methyl-2,2'-(4-methylpyridyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1210,Cc1ccc(C#Cc2ccncc2)cc1,"InChI=1S/C14H11N/c1-12-2-4-13(5-3-12)6-7-14-8-10-15-11-9-14/h2-5,8-11H,1H3",pKaH1,4.7,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-methylphenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1211,Cc1ccc(/C=C/c2ccncc2)cc1,"InChI=1S/C14H13N/c1-12-2-4-13(5-3-12)6-7-14-8-10-15-11-9-14/h2-11H,1H3/b7-6+",pKaH1,5.94,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-4-p-methylstyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1212,CSc1ccccn1,"InChI=1S/C6H7NS/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.59,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1213,CSc1cccnc1,"InChI=1S/C6H7NS/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.42,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1214,CSc1ccncc1,"InChI=1S/C6H7NS/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.94,20,C=0.01,E3bg,Approximate,A28,,,"pyridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1215,C=Cc1ccc(C)nc1,"InChI=1S/C8H9N/c1-3-8-5-4-7(2)9-6-8/h3-6H,1H2,2H3",pKaH1,5.67,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength",E3bg,Approximate,P39,,,"pyridine, 2-methyl-5-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1216,O=[N+]([O-])c1cccnc1,InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H,pKaH1,0.92,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,B115,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1216,O=[N+]([O-])c1cccnc1,InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H,pKaH1,0.81,25,In aq. H2SO4 solutions,O6,Approximate,B144,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1216,O=[N+]([O-])c1cccnc1,InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H,pKaH1,0.77,20,C=0.05,E3bg,Uncertain,B117,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1217,O=[N+]([O-])c1cccc(-c2ccccn2)c1,InChI=1S/C11H8N2O2/c14-13(15)10-5-3-4-9(8-10)11-6-1-2-7-12-11/h1-8H,pKaH1,3.55,not_stated,"C=6x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 2-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1218,O=[N+]([O-])c1ccc(-c2ccccn2)cc1,InChI=1S/C11H8N2O2/c14-13(15)10-6-4-9(5-7-10)11-3-1-2-8-12-11/h1-8H,pKaH1,3.63,not_stated,"C=7x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 2-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1219,O=[N+]([O-])c1cccc(-c2ccncc2)c1,InChI=1S/C11H8N2O2/c14-13(15)11-3-1-2-10(8-11)9-4-6-12-7-5-9/h1-8H,pKaH1,4.9,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 4-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1220,O=[N+]([O-])c1ccc(-c2ccncc2)cc1,InChI=1S/C11H8N2O2/c14-13(15)11-3-1-9(2-4-11)10-5-7-12-8-6-10/h1-8H,pKaH1,4.87,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 4-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1221,O=[N+]([O-])c1ccc(C#Cc2ccncc2)cc1,InChI=1S/C13H8N2O2/c16-15(17)13-5-3-11(4-6-13)1-2-12-7-9-14-10-8-12/h3-10H,pKaH1,4.31,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, 4-p-nitrophenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1222,O=[N+]([O-])c1ccc(/C=C/c2ccccn2)cc1,InChI=1S/C13H10N2O2/c16-15(17)13-8-5-11(6-9-13)4-7-12-3-1-2-10-14-12/h1-10H/b7-4+,pKaH1,5.15,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-p-nitrostyryl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, ethanol +perrin1223,CCCCCc1ccccn1,"InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3",pKaH1,6,25,C=0.005,E3dg,Approximate,L50,,,"pyridine, 2-pentyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1224,c1ccc(-c2ccccn2)cc1,InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H,pKaH1,4.48,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, ethanol +perrin1225,c1ccc(-c2cccnc2)cc1,InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H,pKaH1,4.8,not_stated,"C=6x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, ethanol +perrin1226,c1ccc(-c2ccncc2)cc1,InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H,pKaH1,5.55,not_stated,"C=3x10-4, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, ethanol +perrin1227,c1ccc(N=Nc2ccccn2)cc1,InChI=1S/C11H9N3/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11/h1-9H,pKaH1,2,,,,,F23,,,"pyridine, 2-phenylazo-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1228,c1ccc(N=Nc2ccncc2)cc1,InChI=1S/C11H9N3/c1-2-4-10(5-3-1)13-14-11-6-8-12-9-7-11/h1-9H,pKaH1,3.5,,,,,F23,,,"pyridine, 4-phenylazo-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1229,C(#Cc1ccncc1)c1ccccc1,"InChI=1S/C13H9N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-5,8-11H",pKaH1,4.62,,,O5,Uncertain,K4,,,"pyridine, 4-phenylethynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1230,c1ccc(-c2cnc(-c3ccccn3)o2)cc1,InChI=1S/C14H10N2O/c1-2-6-11(7-3-1)13-10-16-14(17-13)12-8-4-5-9-15-12/h1-10H,pKaH1,2.31,,,O,,O10,,,"pyridine, 2-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1231,c1ccc(-c2cnc(-c3cccnc3)o2)cc1,InChI=1S/C14H10N2O/c1-2-5-11(6-3-1)13-10-16-14(17-13)12-7-4-8-15-9-12/h1-10H,pKaH1,3.27,,,O,,O10,,,"pyridine, 3-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1232,c1ccc(-c2cnc(-c3ccncc3)o2)cc1,InChI=1S/C14H10N2O/c1-2-4-11(5-3-1)13-10-16-14(17-13)12-6-8-15-9-7-12/h1-10H,pKaH1,4.18,,,O,,O10,,,"pyridine, 4-(5-phenyl-2-oxazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1233,c1ccc(CCN2CCCCC2)nc1,"InChI=1S/C12H18N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h2-3,6,8H,1,4-5,7,9-11H2",pKaH1,9.29,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1233,c1ccc(CCN2CCCCC2)nc1,"InChI=1S/C12H18N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h2-3,6,8H,1,4-5,7,9-11H2",pKaH2,3.59,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1234,c1cncc(CCN2CCCCC2)c1,"InChI=1S/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2",pKaH1,8.81,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1234,c1cncc(CCN2CCCCC2)c1,"InChI=1S/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2",pKaH2,4.25,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1235,c1cc(CCN2CCCCC2)ccn1,"InChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12/h4-5,7-8H,1-3,6,9-11H2",pKaH1,9.06,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1235,c1cc(CCN2CCCCC2)ccn1,"InChI=1S/C12H18N2/c1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12/h4-5,7-8H,1-3,6,9-11H2",pKaH2,4.68,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1236,c1ccc(CN2CCCCC2)nc1,"InChI=1S/C11H16N2/c1-4-8-13(9-5-1)10-11-6-2-3-7-12-11/h2-3,6-7H,1,4-5,8-10H2",pKaH1,8.51,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1236,c1ccc(CN2CCCCC2)nc1,"InChI=1S/C11H16N2/c1-4-8-13(9-5-1)10-11-6-2-3-7-12-11/h2-3,6-7H,1,4-5,8-10H2",pKaH2,2.61,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1237,c1cncc(CN2CCCCC2)c1,"InChI=1S/C11H16N2/c1-2-7-13(8-3-1)10-11-5-4-6-12-9-11/h4-6,9H,1-3,7-8,10H2",pKaH1,8.3,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1237,c1cncc(CN2CCCCC2)c1,"InChI=1S/C11H16N2/c1-2-7-13(8-3-1)10-11-5-4-6-12-9-11/h4-6,9H,1-3,7-8,10H2",pKaH2,3.16,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1238,c1cc(CN2CCCCC2)ccn1,"InChI=1S/C11H16N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h4-7H,1-3,8-10H2",pKaH1,7.88,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1238,c1cc(CN2CCCCC2)ccn1,"InChI=1S/C11H16N2/c1-2-8-13(9-3-1)10-11-4-6-12-7-5-11/h4-7H,1-3,8-10H2",pKaH2,3.9,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(piperidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1239,c1ccc(C2CCCCN2)nc1,"InChI=1S/C10H14N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,3,5,7,10,12H,2,4,6,8H2",pKaH1,9.1,20,"C=0.01, I=0.01 (KCl), “mixed” constants",E,Approximate,B40,,,"pyridine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1239,c1ccc(C2CCCCN2)nc1,"InChI=1S/C10H14N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,3,5,7,10,12H,2,4,6,8H2",pKaH2,~2,20,"C=0.01, I=0.01 (KCl), “mixed” constants",E,Uncertain,B40,,,"pyridine, 2-(2-piperidyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1240,CCCc1ccccn1,"InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3",pKaH1,5.97,25,"C=10-4, 0.05m acetate buffers",O5,Approximate,B130,,,"pyridine, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.44,20,"I=0.15, concentration constant",E3bg,Approximate,H38,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.19,20,C=0.017,E3bg,Approximate,A39,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.44,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constant",E3bg,Approximate,K61,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.44,25,"C=0.001, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,Y1,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.34,25,C=0.008. Also list pK from 15 to 50 deg. C in 0.33M KCl,E3dg,Approximate,K60,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.334,25,C=0.05. Also give plot of pK versus 1/T,E3dg,Approximate,B36,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.38,16.5,C=0.03,E3bg,Approximate,B36,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH2,-0.52,25,In aq. H2SO4 solutions,O6,Approximate,W23,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1,H2SO4 +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.54,0.8,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.46,15,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.33,25,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.26,40,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1241,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH2,-0.15,25,I=2.2 (HCl + LiCI),O,Uncertain,K62,," Other measurements: D39, P17, S38, N8","pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1242,c1ccc(-c2cccnc2)nc1,InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H,pKaH1,4.42,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, +perrin1242,c1ccc(-c2cccnc2)nc1,InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H,pKaH2,1.52,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, +perrin1243,c1ccc(-c2ccncc2)nc1,InChI=1S/C10H8N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h1-8H,pKaH1,4.77,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, +perrin1243,c1ccc(-c2ccncc2)nc1,InChI=1S/C10H8N2/c1-2-6-12-10(3-1)9-4-7-11-8-5-9/h1-8H,pKaH2,1.19,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, +perrin1244,c1cncc(-c2cccnc2)c1,InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H,pKaH1,4.6,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 3-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, +perrin1244,c1cncc(-c2cccnc2)c1,InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H,pKaH2,3,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 3-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, +perrin1245,c1cncc(-c2ccncc2)c1,InChI=1S/C10H8N2/c1-2-10(8-12-5-1)9-3-6-11-7-4-9/h1-8H,pKaH1,4.85,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 3-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, +perrin1245,c1cncc(-c2ccncc2)c1,InChI=1S/C10H8N2/c1-2-10(8-12-5-1)9-3-6-11-7-4-9/h1-8H,pKaH2,3,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Uncertain,K61,,,"pyridine, 3-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+0.5, +perrin1246,c1cc(-c2ccncc2)ccn1,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,pKaH1,4.82,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1246,c1cc(-c2ccncc2)ccn1,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,pKaH2,3.17,20,"C=0.01 to 0.03, I=0.2 (KCl), ""mixed"" constants",E3bg,Approximate,K61,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1247,c1ccc(CCN2CCCC2)nc1,"InChI=1S/C11H16N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-2,5,7H,3-4,6,8-10H2",pKaH1,9.39,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1247,c1ccc(CCN2CCCC2)nc1,"InChI=1S/C11H16N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-2,5,7H,3-4,6,8-10H2",pKaH2,3.6,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1248,c1cncc(CCN2CCCC2)c1,"InChI=1S/C11H16N2/c1-2-8-13(7-1)9-5-11-4-3-6-12-10-11/h3-4,6,10H,1-2,5,7-9H2",pKaH1,9.28,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1248,c1cncc(CCN2CCCC2)c1,"InChI=1S/C11H16N2/c1-2-8-13(7-1)9-5-11-4-3-6-12-10-11/h3-4,6,10H,1-2,5,7-9H2",pKaH2,4.28,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1249,c1cc(CCN2CCCC2)ccn1,"InChI=1S/C11H16N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h3-4,6-7H,1-2,5,8-10H2",pKaH1,9.27,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1249,c1cc(CCN2CCCC2)ccn1,"InChI=1S/C11H16N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h3-4,6-7H,1-2,5,8-10H2",pKaH2,4.65,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-[2-(N-pyrrolidinyl)ethyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1250,c1ccc(CN2CCCC2)nc1,"InChI=1S/C10H14N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h1-2,5-6H,3-4,7-9H2",pKaH1,8.56,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1250,c1ccc(CN2CCCC2)nc1,"InChI=1S/C10H14N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h1-2,5-6H,3-4,7-9H2",pKaH2,2.54,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 2-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1251,c1cncc(CN2CCCC2)c1,"InChI=1S/C10H14N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h3-5,8H,1-2,6-7,9H2",pKaH1,8.36,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1251,c1cncc(CN2CCCC2)c1,"InChI=1S/C10H14N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h3-5,8H,1-2,6-7,9H2",pKaH2,3.14,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 3-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1252,c1cc(CN2CCCC2)ccn1,"InChI=1S/C10H14N2/c1-2-8-12(7-1)9-10-3-5-11-6-4-10/h3-6H,1-2,7-9H2",pKaH1,8.16,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1252,c1cc(CN2CCCC2)ccn1,"InChI=1S/C10H14N2/c1-2-8-12(7-1)9-10-3-5-11-6-4-10/h3-6H,1-2,7-9H2",pKaH2,3.38,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,,,"pyridine, 4-(1-pyrrolidinylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1253,C(=C/c1ccncc1)\c1ccccc1,InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H/b7-6+,pKaH1,5.92,not_stated,"In phosphate buffers, up to 2% in ethanol",O5,Uncertain,K4,,,"pyridine, trans-4-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1254,Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1,"InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2",pKaH1,7.89,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"pyridine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol +perrin1254,Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1,"InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2",pKb1,11,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyridine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1254,Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1,"InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2",pKb2,12.4,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyridine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1255,O=S(=O)(O)c1cccnc1,"InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)",pKaH1,2.9,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin1256,CC1=CCCCN1C,"InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h5H,3-4,6H2,1-2H3",pKaH1,11.38,25.5,C=0.02,E3dg,Approximate,A6,,,"pyridine, 1,4,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1257,CC1=CCCCN1,"InChI=1S/C6H11N/c1-6-4-2-3-5-7-6/h4,7H,2-3,5H2,1H3",pKaH1,9.53,24,C=0.02,E3dg,Approximate,A6,," For pKs of tetra- and penta- methylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 1,4,5,6-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1258,Cc1cc(C)c(C)nc1C,"InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3",pKaH1,8.19,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1258,Cc1cc(C)c(C)nc1C,"InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3",pKaH1,7.9,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1258,Cc1cc(C)c(C)nc1C,"InChI=1S/C9H13N/c1-6-5-7(2)9(4)10-8(6)3/h5H,1-4H3",pKaH1,7.58,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1259,CNc1c(C)c(C)nc(C)c1C,"InChI=1S/C10H16N2/c1-6-8(3)12-9(4)7(2)10(6)11-5/h1-5H3,(H,11,12)",pKaH1,10.46,5.4,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1259,CNc1c(C)c(C)nc(C)c1C,"InChI=1S/C10H16N2/c1-6-8(3)12-9(4)7(2)10(6)11-5/h1-5H3,(H,11,12)",pKaH1,10.07,20,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1259,CNc1c(C)c(C)nc(C)c1C,"InChI=1S/C10H16N2/c1-6-8(3)12-9(4)7(2)10(6)11-5/h1-5H3,(H,11,12)",pKaH1,9.7,35,I between 0.0008 and 0.0057,E3bg,Approximate,E27,Thermodynamic quantities are derived from the results," For pKs of trimethylpyridines in 10% ethanol at 15 deg. C, see ref. I1","pyridine, 2,3,5,6-tetramethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1260,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.43,25,C=0.005,E3bg,Approximate,G9,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1260,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.43,22,"C=0.005, I=0.005",E3dg,Approximate,P57,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2, +perrin1260,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.48,20,"C=0.005, I=0.005",E3bg,Approximate,C38,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1260,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.59,25,Purity of commercial samples found to be much lower than expected,No details,Uncertain,B126,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1261,C=Cc1ccccn1,"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2",pKaH1,4.98,25,C=0.01 and 0.02,E3dg,Approximate,L50,,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1261,C=Cc1ccccn1,"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2",pKaH1,4.92,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength",E3bg,Uncertain,P39,,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1261,C=Cc1ccccn1,"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2",pKb,9.08,,No details,,Uncertain,R11,,,"pyridine, 2-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin1262,C=Cc1ccncc1,"InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2",pKaH1,5.62,25,"C=0.05 to 0.08, measured at 30+1 deg. C and corrected to 25 deg. C and zero ionic strength",E3bg,Uncertain,P39,,,"pyridine, 4-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1263,CC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1,"InChI=1S/C14H14N2O2/c1-10-13(12-6-4-3-5-7-12)8-16(9-14(10)18)15-11(2)17/h3-9H,1-2H3,(H-,15,17,18)",pKaH1,4.1,,Few details,E3dg,Uncertain,M55,,,1-Acetylamino-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine,['manual_no_smiles'],1,,perrin,,AH,, +perrin1263,CC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1,"InChI=1S/C14H14N2O2/c1-10-13(12-6-4-3-5-7-12)8-16(9-14(10)18)15-11(2)17/h3-9H,1-2H3,(H-,15,17,18)",pKa1,6.3,,Few details,E3dg,Uncertain,M55,,,1-Acetylamino-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine,['manual_no_smiles'],1,,perrin,,A,, +perrin1264,Cc1c([O-])c[n+](N)cc1-c1ccccc1,"InChI=1S/C12H12N2O/c1-9-11(7-14(13)8-12(9)15)10-5-3-2-4-6-10/h2-8H,13H2,1H3",pKaH1,4.9,,Few details,E3bg,Uncertain,M55,,,1-Amino-3-hydroxy-4-methyl-5-phenylpyridinium betaine,['manual_no_smiles'],1,,perrin,,AH,, +perrin1270,CC[N+](C)(CC)Cc1ccccn1.[Br-],"InChI=1S/C11H19N2.BrH/c1-4-13(3,5-2)10-11-8-6-7-9-12-11;/h6-9H,4-5,10H2,1-3H3;1H/q+1;/p-1",pKaH1,3.06,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Diethylmethyl(2-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1271,CCC1C=[N+](C)CC(CC)C1.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C10H20N.ClHO4/c1-4-9-6-10(5-2)8-11(3)7-9;2-1(3,4)5/h7,9-10H,4-6,8H2,1-3H3;(H,2,3,4,5)/q+1;/p-1",pKaH1,9.47,,No details,,Uncertain,L20,,,"3,5-Diethyl-1-methyl-2,3,4,5-tetrahydropyridinium perchlorate","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1273,CO[n+]1ccc(N(C)C)cc1.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C8H13N2O.ClHO4/c1-9(2)8-4-6-10(11-3)7-5-8;2-1(3,4)5/h4-7H,1-3H3;(H,2,3,4,5)/q+1;/p-1",pKaH1,>11,not_stated,C=0.007,E,Uncertain,G5,,,4-Dimethylamino-1-methoxypyridinium perchlorate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1274,CC[N+](C)(C)Cc1ccccn1.[Br-],"InChI=1S/C10H17N2.BrH/c1-4-12(2,3)9-10-7-5-6-8-11-10;/h5-8H,4,9H2,1-3H3;1H/q+1;/p-1",pKaH1,3.05,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Ethyldimethyl(2-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1276,CNc1cccc[n+]1OC.Cc1ccc(S(=O)(=O)[O-])cc1,"InChI=1S/C7H10N2O.C7H8O3S/c1-8-7-5-3-4-6-9(7)10-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)",pKaH1,>11,not_stated,C=0.009,E,Uncertain,G5,,,1-Methoxy-2-methylaminopyridinium toluene-p-sulphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1277,C[N+]1(Cc2cccnc2)CCCCC1.[Br-],"InChI=1S/C12H19N2.BrH/c1-14(8-3-2-4-9-14)11-12-6-5-7-13-10-12;/h5-7,10H,2-4,8-9,11H2,1H3;1H/q+1;/p-1",pKaH1,3.07,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,1-Methyl-1-(3-pyridylmethyl)piperidinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1278,C[N+]1(Cc2cccnc2)CCCC1.[Br-],"InChI=1S/C11H17N2.BrH/c1-13(7-2-3-8-13)10-11-5-4-6-12-9-11;/h4-6,9H,2-3,7-8,10H2,1H3;1H/q+1;/p-1",pKaH1,3.07,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,1-Methyl-1-(3-pyridylmethyl)pyrrolidinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1279,CCC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1,"InChI=1S/C15H16N2O2/c1-3-15(19)16-17-9-13(11(2)14(18)10-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H-,16,18,19)",pKaH1,4.05,,Few details,E3bg,Uncertain,M55,,,1-Propionamido-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine,['manual_no_smiles'],1,,perrin,,AH,, +perrin1279,CCC(=O)N[n+]1cc([O-])c(C)c(-c2ccccc2)c1,"InChI=1S/C15H16N2O2/c1-3-15(19)16-17-9-13(11(2)14(18)10-17)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H-,16,18,19)",pKa1,6.2,,Few details,E3bg,Uncertain,M55,,,1-Propionamido-3-hydroxy-4-methyl-5-phenylpyridinium N-betaine,['manual_no_smiles'],1,,perrin,,A,, +perrin1280,C[N+](C)(C)CCc1ccccn1.[Br-],"InChI=1S/C10H17N2.BrH/c1-12(2,3)9-7-10-6-4-5-8-11-10;/h4-6,8H,7,9H2,1-3H3;1H/q+1;/p-1",pKaH1,3.48,25,"C=0.01, as hydrobromide",E3bg,Uncertain,B14,,,Trimethyl(2-(2-pyridyl)ethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1281,C[N+](C)(C)CCc1cccnc1.[Br-],"InChI=1S/C10H17N2.BrH/c1-12(2,3)8-6-10-5-4-7-11-9-10;/h4-5,7,9H,6,8H2,1-3H3;1H/q+1;/p-1",pKaH1,4.29,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(2-(3-pyridyl)ethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1282,C[N+](C)(C)Cc1ccccn1.[Br-],"InChI=1S/C9H15N2.BrH/c1-11(2,3)8-9-6-4-5-7-10-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1",pKaH1,2.63,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(2-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1283,C[N+](C)(C)Cc1cccnc1.[Br-],"InChI=1S/C9H15N2.BrH/c1-11(2,3)8-9-5-4-6-10-7-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1",pKaH1,3.04,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(3-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1284,C[N+](C)(C)Cc1ccncc1.[Br-],"InChI=1S/C9H15N2.BrH/c1-11(2,3)8-9-4-6-10-7-5-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1",pKaH1,3.18,25,"C=0.01, as hydrobromide",E3dg,Uncertain,B14,,,Trimethyl(4-pyridylmethyl)ammonium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.59,20,C=0.02,E3bg,Approximate,M31,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.18,20,C=0.02,E3bg,Approximate,M31,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.6,,C=0.02,O,,C16,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.8,,C=0.02,O,,C16,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.4,25,C=0.01,E3dg,Uncertain,G16,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.88,5,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.25,5,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.7,15,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.21,15,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.56,25,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.17,25,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.51,30,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.13,30,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.42,40,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.08,40,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.39,50,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10,50,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.38,60,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1285,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,9.91,60,C=0.01,O5,Approximate,G47,Thermodynamic quantities are derived from the results,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1286,CCCON=Cc1ccccn1,"InChI=1S/C9H12N2O/c1-2-7-12-11-8-9-5-3-4-6-10-9/h3-6,8H,2,7H2,1H3",pKaH1,3.56,20,C=0.005,E3bg,Approximate,M31,,,"pyridine-2-aldoxime, O-n-propyl ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKaH1,4.07,20,C=0.01,E3bg,Approximate,M31,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKa1,10.39,20,C=0.01,E3bg,Approximate,M31,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKaH1,3.94,,C=0.01,O,,C16,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKa1,10.32,,C=0.01,O,,C16,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin1290,O/N=C/c1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+",pKa1,10.2,25,C=0.01,E3dg,Uncertain,G16,,,Pyridine-3-aldoxime,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin1291,CCCON=Cc1cccnc1,"InChI=1S/C9H12N2O/c1-2-6-12-11-8-9-4-3-5-10-7-9/h3-5,7-8H,2,6H2,1H3",pKaH1,4.1,20,C=0.005,E3bg,Approximate,M31,,,"pyridine-3-aldoxime, O-n-propyl ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKaH1,4.73,20,C=0.02,E3bg,Approximate,M31,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,10.03,20,C=0.02,E3bg,Approximate,M31,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKaH1,4.58,,C=0.02,O,,C16,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,AH,, +perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,9.91,,C=0.02,O,,C16,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1293,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,10.2,25,C=0.01,E3dg,Uncertain,G16,,,Pyridine-4-aldoxime,['manual_inconsistent'],1,,perrin,,A,, +perrin1294,CCCON=Cc1ccncc1,"InChI=1S/C9H12N2O/c1-2-7-12-11-8-9-3-5-10-6-4-9/h3-6,8H,2,7H2,1H3",pKaH1,4.79,20,C=0.005,E3bg,Approximate,M31,,,"pyridine-4-aldoxime, O-n-propyl ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1296,[O-][n+]1ccccc1,InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H,pKaH1,0.79,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,Pyridine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,24+1,H2SO4 +perrin1296,[O-][n+]1ccccc1,InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H,pKaH1,0.97,,"C=5x10-5, in aq. H2SO4 solutions",O,,F24,,,Pyridine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1296,[O-][n+]1ccccc1,InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H,pKaH1,0.56,,"C=5x10-5, in aq. H2SO4 solutions",O,,K36,,,Pyridine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1297,CC(=O)Nc1cccc[n+]1[O-],"InChI=1S/C7H8N2O2/c1-6(10)8-7-4-2-3-5-9(7)11/h2-5H,1H3,(H,8,10)",pKaH1,-0.42,not_stated,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1298,CC(=O)Nc1ccc[n+]([O-])c1,"InChI=1S/C7H8N2O2/c1-6(10)8-7-3-2-4-9(11)5-7/h2-5H,1H3,(H,8,10)",pKaH1,0.99,not_stated,C=7x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 3-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1299,CC(=O)Nc1cc[n+]([O-])cc1,"InChI=1S/C7H8N2O2/c1-6(10)8-7-2-4-9(11)5-3-7/h2-5H,1H3,(H,8,10)",pKaH1,1.59,not_stated,C=8x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1300,Nc1cccc[n+]1[O-],"InChI=1S/C5H6N2O/c6-5-3-1-2-4-7(5)8/h1-4H,6H2",pKaH1,2.67,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1301,Nc1ccc[n+]([O-])c1,"InChI=1S/C5H6N2O/c6-5-2-1-3-7(8)4-5/h1-4H,6H2",pKaH1,1.47,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1301,Nc1ccc[n+]([O-])c1,"InChI=1S/C5H6N2O/c6-5-2-1-3-7(8)4-5/h1-4H,6H2",pKaH2,-2.1,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J3,,,"pyridine, 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1302,Nc1cc[n+]([O-])cc1,"InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2",pKaH1,3.59,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin1302,Nc1cc[n+]([O-])cc1,"InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2",pKaH1,3.69,not_stated,C=0.008,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1302,Nc1cc[n+]([O-])cc1,"InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2",pKaH1,3.54,,C=0.008,O,,H50,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1302,Nc1cc[n+]([O-])cc1,"InChI=1S/C5H6N2O/c6-5-1-3-7(8)4-2-5/h1-4H,6H2",pKaH2,-6.27,,C=0.008,O,,H50,,,"pyridine, 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1303,Nc1cccc(-c2cccc[n+]2[O-])c1,"InChI=1S/C11H10N2O/c12-10-5-3-4-9(8-10)11-6-1-2-7-13(11)14/h1-8H,12H2",pKaH1,3.92,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-m-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1303,Nc1cccc(-c2cccc[n+]2[O-])c1,"InChI=1S/C11H10N2O/c12-10-5-3-4-9(8-10)11-6-1-2-7-13(11)14/h1-8H,12H2",pKaH2,0.2,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-m-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1304,Nc1ccc(-c2cccc[n+]2[O-])cc1,"InChI=1S/C11H10N2O/c12-10-6-4-9(5-7-10)11-3-1-2-8-13(11)14/h1-8H,12H2",pKaH1,3.82,not_stated,"C=6x10-5, 3x10-5, resp., in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1304,Nc1ccc(-c2cccc[n+]2[O-])cc1,"InChI=1S/C11H10N2O/c12-10-6-4-9(5-7-10)11-3-1-2-8-13(11)14/h1-8H,12H2",pKaH2,0.25,not_stated,"C=6x10-5, 3x10-5, resp., in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1305,Nc1ccc(-c2cc[n+]([O-])cc2)cc1,"InChI=1S/C11H10N2O/c12-11-3-1-9(2-4-11)10-5-7-13(14)8-6-10/h1-8H,12H2",pKaH1,3.64,not_stated,"C=4x10-5, in phosphate buffers, up to 2% ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-p-aminophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,2% ethanol +perrin1306,O=C(Nc1cccc[n+]1[O-])c1ccccc1,"InChI=1S/C12H10N2O2/c15-12(10-6-2-1-3-7-10)13-11-8-4-5-9-14(11)16/h1-9H,(H,13,15)",pKaH1,-0.44,not_stated,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1307,[O-][n+]1ccc(OCc2ccccc2)cc1,"InChI=1S/C12H11NO2/c14-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9H,10H2",pKaH1,1.99,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-benzyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1308,[O-][n+]1ccccc1SCc1ccccc1,"InChI=1S/C12H11NOS/c14-13-9-5-4-8-12(13)15-10-11-6-2-1-3-7-11/h1-9H,10H2",pKaH1,-0.23,not_stated,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1309,[O-][n+]1ccc(SCc2ccccc2)cc1,"InChI=1S/C12H11NOS/c14-13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9H,10H2",pKaH1,2.09,not_stated,C=3x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-benzylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1310,CCCCOC(=O)c1ccc[n+]([O-])c1,"InChI=1S/C10H13NO3/c1-2-3-7-14-10(12)9-5-4-6-11(13)8-9/h4-6,8H,2-3,7H2,1H3",pKaH1,0.03,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-butoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1311,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKaH1,0.09,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1311,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKaH1,0.74,,"C=5x10-5, in aq. H2SO4 solutions",O,,F24,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1311,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKa1,3.17,,"C=5x10-5, in aq. H2SO4 solutions",O,,F24,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 +perrin1311,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKa1,2.73,,No details given,E3b,Uncertain,J2,,,"pyridine, 1-oxide, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1312,O=C(O)c1cc[n+]([O-])cc1,"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",pKaH1,-0.48,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1312,O=C(O)c1cc[n+]([O-])cc1,"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",pKa1,2.86,,No details given,E3b,Uncertain,J2,,,"pyridine, 1-oxide, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1313,CN(C)c1cccc[n+]1[O-],"InChI=1S/C7H10N2O/c1-8(2)7-5-3-4-6-9(7)10/h3-6H,1-2H3",pKaH1,2.27,not_stated,I=0.01,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1314,CN(C)c1cc[n+]([O-])cc1,"InChI=1S/C7H10N2O/c1-8(2)7-3-5-9(10)6-4-7/h3-6H,1-2H3",pKaH1,3.88,not_stated,,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1315,CCOc1cccc[n+]1[O-],"InChI=1S/C7H9NO2/c1-2-10-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3",pKaH1,1.18,not_stated,C=7x10-5,O,Uncertain,G5,,,"pyridine, 1-oxide, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1316,[O-][n+]1ccccc1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H",pKaH1,-0.8,not_stated,C=10-4,O,Uncertain,G5,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1316,[O-][n+]1ccccc1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H",pKa1,5.99,not_stated,C=0.01,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1316,[O-][n+]1ccccc1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H",pKaH1,-0.62,20,C=0.01,O6,Approximate,A52,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1316,[O-][n+]1ccccc1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,7H",pKa1,5.97,20,C=0.01,E3bg,Approximate,A52,,,"pyridine, 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1317,[O-][n+]1ccc(O)cc1,"InChI=1S/C5H5NO2/c7-5-1-3-6(8)4-2-5/h1-4,7H",pKaH1,2.3,24,C=0.04,E3bg,Approximate,J3,,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin1317,[O-][n+]1ccc(O)cc1,"InChI=1S/C5H5NO2/c7-5-1-3-6(8)4-2-5/h1-4,7H",pKaH1,2.45,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1317,[O-][n+]1ccc(O)cc1,"InChI=1S/C5H5NO2/c7-5-1-3-6(8)4-2-5/h1-4,7H",pKa1,5.76,,No details given,E3b,Uncertain,J2,,,"pyridine, 1-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1318,[O-][n+]1ccccc1S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H",pKaH1,<0.5,20,,E3bg,Uncertain,A52,,,"pyridine, 1-oxide, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1318,[O-][n+]1ccccc1S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H",pKa1,4.58,20,,E3bg,Approximate,A52,,,"pyridine, 1-oxide, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin1319,COc1cccc[n+]1[O-],"InChI=1S/C6H7NO2/c1-9-6-4-2-3-5-7(6)8/h2-5H,1H3",pKaH1,1.23,not_stated,C=7x10-5,O,Uncertain,G5,,,"pyridine, 1-oxide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1320,COc1cc[n+]([O-])cc1,"InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3",pKaH1,2.05,not_stated,C=0.1,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1321,Cc1ccc[n+]([O-])c1,"InChI=1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3",pKaH1,1.08,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1322,Cc1cc[n+]([O-])cc1,"InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3",pKaH1,1.29,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,"pyridine, 1-oxide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1323,CC(=O)N(C)c1cccc[n+]1[O-],"InChI=1S/C8H10N2O2/c1-7(11)9(2)8-5-3-4-6-10(8)12/h3-6H,1-2H3",pKaH1,-1.02,not_stated,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1324,CC(=O)N(C)c1cc[n+]([O-])cc1,"InChI=1S/C8H10N2O2/c1-7(11)9(2)8-3-5-10(12)6-4-8/h3-6H,1-2H3",pKaH1,1.36,not_stated,C=9x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-(N-methylacetamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1325,CNc1cccc[n+]1[O-],"InChI=1S/C6H8N2O/c1-7-6-4-2-3-5-8(6)9/h2-5,7H,1H3",pKaH1,2.61,not_stated,C=0.009,E,Uncertain,G5,,,"pyridine, 1-oxide, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1326,CNc1cc[n+]([O-])cc1,"InChI=1S/C6H8N2O/c1-7-6-2-4-8(9)5-3-6/h2-5,7H,1H3",pKaH1,3.85,not_stated,C=0.007,E,Uncertain,G5,,,"pyridine, 1-oxide, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1327,CN(C(=O)c1ccccc1)c1cccc[n+]1[O-],"InChI=1S/C13H12N2O2/c1-14(12-9-5-6-10-15(12)17)13(16)11-7-3-2-4-8-11/h2-10H,1H3",pKaH1,-1.39,not_stated,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,J20,,,"pyridine, 1-oxide, 2-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1328,CN(C(=O)c1ccccc1)c1cc[n+]([O-])cc1,"InChI=1S/C13H12N2O2/c1-14(12-7-9-15(17)10-8-12)13(16)11-5-3-2-4-6-11/h2-10H,1H3",pKaH1,1.7,not_stated,C=8x10-5,O,Uncertain,J20,,,"pyridine, 1-oxide, 4-(N-methylbenzamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1329,O=[N+]([O-])c1cc[n+]([O-])cc1,InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,pKaH1,-1.7,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,J3,,,"pyridine, 1-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1330,O=[N+]([O-])c1cccc(-c2cccc[n+]2[O-])c1,InChI=1S/C11H8N2O3/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,pKaH1,0.26,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1331,O=[N+]([O-])c1ccc(-c2cccc[n+]2[O-])cc1,InChI=1S/C11H8N2O3/c14-12-8-2-1-3-11(12)9-4-6-10(7-5-9)13(15)16/h1-8H,pKaH1,0.28,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1332,O=[N+]([O-])c1cccc(-c2ccc[n+]([O-])c2)c1,InChI=1S/C11H8N2O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,pKaH1,0.47,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 3-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1333,O=[N+]([O-])c1cccc(-c2cc[n+]([O-])cc2)c1,InChI=1S/C11H8N2O3/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,pKaH1,0.58,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-m-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1333a,O=[N+]([O-])c1ccc(-c2cc[n+]([O-])cc2)cc1,InChI=1S/C11H8N2O3/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,pKaH1,0.58,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1334,[O-][n+]1ccccc1-c1ccccc1,InChI=1S/C11H9NO/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,pKaH1,0.77,not_stated,"C=5x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1335,[O-][n+]1cccc(-c2ccccc2)c1,InChI=1S/C11H9NO/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,pKaH1,0.74,not_stated,"C=2x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1336,[O-][n+]1ccc(-c2ccccc2)cc1,InChI=1S/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,pKaH1,0.83,not_stated,"C=3x10-5, in phosphate buffers, up to 2% in ethanol",O5,Uncertain,K5,,,"pyridine, 1-oxide, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin1337,c1cc[nH]c1,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,pKaH1,-3.8,,Using special acidity function based on methylpyrroles,O6,Uncertain,C25a,, Other measurements: N5,Pyrrole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1337,c1cc[nH]c1,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,pKa1,16.5,,Taking pK=16 for methanol,O,Very uncertain,M3,, Other measurements: N5,Pyrrole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,,for methanol +perrin1338,NCc1ccc[nH]1,"InChI=1S/C5H8N2/c6-4-5-2-1-3-7-5/h1-3,7H,4,6H2",pKb,5.05,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1339,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKb1,12.52,,,E3bh,Uncertain,M1,,,"pyrrole, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1339,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.38,,,E3bh,Uncertain,M1,,,"pyrrole, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1340,Cc1c[nH]c(C)c1,"InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3",pKaH1,1.98,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1340,Cc1c[nH]c(C)c1,"InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3",pKaH1,2.55,,Insufficient details,O2,Uncertain,C25a,,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1340a,Cc1ccc(C)[nH]1,"InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3",pKaH1,-0.71,,,O6,Uncertain,C25a,,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1340b,Cc1c[nH]cc1C,"InChI=1S/C6H9N/c1-5-3-7-4-6(5)2/h3-4,7H,1-2H3",pKaH1,0.66,,,O2,Uncertain,C25a,,,"pyrrole, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1341,CCc1c(C)c[nH]c1C,"InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3",pKaH1,3.54,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 3-ethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1341a,Cn1cccc1,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",pKaH1,-2.9,,Using special acidity function based on methylpyrroles,O6,Uncertain,C25a,,,"pyrrole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1341b,Cc1ccc[nH]1,"InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3",pKaH1,-0.21,,,O6,Uncertain,C25a,,,"pyrrole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1341c,Cc1cc[nH]c1,"InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3",pKaH1,-1,,,O6,Uncertain,C25a,,,"pyrrole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1342,Cc1[nH]c(C)c(C)c1C,"InChI=1S/C8H13N/c1-5-6(2)8(4)9-7(5)3/h9H,1-4H3",pKaH1,3.77,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 2,3,4,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1343,Cc1ccc(C)n1C,"InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3",pKaH1,-0.24,,,O6,Uncertain,C25a,,,"pyrrole, 1,2,5 trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1343a,Cc1c[nH]c(C)c1C,"InChI=1S/C7H11N/c1-5-4-8-7(3)6(5)2/h4,8H,1-3H3",pKaH1,3.94,,Insufficient details,O5,Uncertain,A3,,,"pyrrole, 2,3,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1343b,Cc1cc(C)c(C)[nH]1,"InChI=1S/C7H11N/c1-5-4-6(2)8-7(5)3/h4,8H,1-3H3",pKaH1,2,,,O2,Uncertain,C25a,,,"pyrrole, 2,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.27,25,C=0.001 to 0.01,E3b,Approximate,S39,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.08,35,C=0.001 to 0.01,E3b,Approximate,S39,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.96,25.6,I=0.005,O5,Approximate,P37,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.1,,No details,,Uncertain,M26,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.22,,No details,,Uncertain,H6,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1344,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKb,2.89,,No details of temp. or concn,"E, h",Uncertain,C53,,,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin1345,NC1CC(=O)NC1=O,"InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)",pKaH1,5.9,,No details,E3bg,Uncertain,S63,,,"pyrrolidine, 3-amino-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1345,NC1CC(=O)NC1=O,"InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)",pKa1,9,,No details,E3bg,Uncertain,S63,,,"pyrrolidine, 3-amino-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1346,NCCN1CCCC1,InChI=1S/C6H14N2/c7-3-6-8-4-1-2-5-8/h1-7H2,pKaH1,9.74,30,See ref. G28,E3bg,Approximate,R12,,,"pyrroidine, 1-(2-aminoethyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1346,NCCN1CCCC1,InChI=1S/C6H14N2/c7-3-6-8-4-1-2-5-8/h1-7H2,pKaH2,6.56,30,See ref. G28,E3bg,Approximate,R12,,,"pyrroidine, 1-(2-aminoethyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1347,c1ccc(CN2CCCC2)cc1,"InChI=1S/C11H15N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-7H,4-5,8-10H2",pKb,4.49,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin1348,c1ccc(CC2CCCN2)cc1,"InChI=1S/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2",pKaH1,10.31,25,C=0.02,E3dh,Approximate,S69,,,"pyrrolidine, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1349,CCCCN1CCCC1,"InChI=1S/C8H17N/c1-2-3-6-9-7-4-5-8-9/h2-8H2,1H3",pKb,3.64,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1350,CCCCN1CCCC1C,"InChI=1S/C9H19N/c1-3-4-7-10-8-5-6-9(10)2/h9H,3-8H2,1-2H3",pKaH1,10.61,27,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 1-n-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1351,CCCCC1CCCN1C,"InChI=1S/C9H19N/c1-3-4-6-9-7-5-8-10(9)2/h9H,3-8H2,1-2H3",pKaH1,10.2,25,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1351,CCCCC1CCCN1C,"InChI=1S/C9H19N/c1-3-4-6-9-7-5-8-10(9)2/h9H,3-8H2,1-2H3",pKb,4.22,,No details of temp. or concn,E3bh,Uncertain,C52,,,"pyrrolidine, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1352,NC(=O)C1CCCN1,"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)",pKaH1,8.82,not_stated,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,"pyrrolidine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1353,Clc1ccc(CC(=CCN2CCCC2)c2ccccc2)cc1,"InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2",pKaH1,8.77,25,"C between 0.002 and 0.01, as phosphate",E3bg,Uncertain,L54,,,"pyrrolidine, 1-(4-p-chlorophenyl)-3-phenyl)but-2-enyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1354,N#CCN1CCCC1,"InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2",pKaH1,4.8,,No details given,,Uncertain,M26,,,"pyrrolidine, 1-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1355,C1CCC(N2CCCC2)CC1,"InChI=1S/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2",pKb,3.3,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin1356,C1CCC(C2CCCN2)CC1,"InChI=1S/C10H19N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h9-11H,1-8H2",pKaH1,10.76,25,C=0.02,E3dh,Approximate,S69,,,"pyrrolidine, 2-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1357,CC1CCCN1C,"InChI=1S/C6H13N/c1-6-4-3-5-7(6)2/h6H,3-5H2,1-2H3",pKaH1,10.2,26,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1357,CC1CCCN1C,"InChI=1S/C6H13N/c1-6-4-3-5-7(6)2/h6H,3-5H2,1-2H3",pKb,4.22,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1358,CN(C)CCN1CCCC1,"InChI=1S/C8H18N2/c1-9(2)7-8-10-5-3-4-6-10/h3-8H2,1-2H3",pKaH1,9.439,25,"C~0.03, I=0.04 to 0.2","E3bg, R4",Approximate,F36,,,"pyrrolidine, 1-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1358,CN(C)CCN1CCCC1,"InChI=1S/C8H18N2/c1-9(2)7-8-10-5-3-4-6-10/h3-8H2,1-2H3",pKaH2,5.977,25,"C~0.03, I=0.04 to 0.2","E3bg, R4",Approximate,F36,,,"pyrrolidine, 1-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1359,CCC1CCCN1,"InChI=1S/C6H13N/c1-2-6-4-3-5-7-6/h6-7H,2-5H2,1H3",pKb,3.57,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, +perrin1360,CCN1CCCC1C,"InChI=1S/C7H15N/c1-3-8-6-4-5-7(8)2/h7H,3-6H2,1-2H3",pKaH1,10.56,27,C=0.02,E3dg,Approximate,A6,,,"pyrrolidine, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1361,CCC1CCCN1C,"InChI=1S/C7H15N/c1-3-7-5-4-6-8(7)2/h7H,3-6H2,1-2H3",pKb,4.22,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 2-ethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin1362,OC(CN1CCCC1)CN1CCCC1,"InChI=1S/C11H22N2O/c14-11(9-12-5-1-2-6-12)10-13-7-3-4-8-13/h11,14H,1-10H2",pKaH1,9.73,25,C=0.005,E3bg,Approximate,G8,,,"pyrrolidine, 1-(2-hydroxy-3-pyrrolidin-1-yl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1362,OC(CN1CCCC1)CN1CCCC1,"InChI=1S/C11H22N2O/c14-11(9-12-5-1-2-6-12)10-13-7-3-4-8-13/h11,14H,1-10H2",pKaH2,7.75,25,C=0.005,E3bg,Approximate,G8,,,"pyrrolidine, 1-(2-hydroxy-3-pyrrolidin-1-yl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1363,COc1ccc(C2CCCN2C)cc1,"InChI=1S/C12H17NO/c1-13-9-3-4-12(13)10-5-7-11(14-2)8-6-10/h5-8,12H,3-4,9H2,1-2H3",pKb,5.1,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 2-(p-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1364,CN1CCCC1,"InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3",pKaH1,10.32,25,C=0.02,E3dh,Approximate,A6,,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1364,CN1CCCC1,"InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3",pKaH1,10.46,25,C=0.001 to 0.01,E3bg,Approximate,S39,,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1364,CN1CCCC1,"InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3",pKb,3.82,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin1365,CN1CCCC1c1ccccc1,"InChI=1S/C11H15N/c1-12-9-5-8-11(12)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3",pKb,5.2,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1366,CCCC1CCCN1C,"InChI=1S/C8H17N/c1-3-5-8-6-4-7-9(8)2/h8H,3-7H2,1-2H3",pKb,4.22,,No details of temp. or concn,E3dh,Uncertain,C52,,,"pyrrolidine, 1-methyl-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.13,0,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.55,0,"C=0.5 to 1, “mixed” constant",E3bg,Uncertain,F28,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.94,25,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.41,25,"C=0.5 to 1, “mixed” constant",E3bg,Uncertain,F28,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.65,40,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.22,40,"C=0.5 to 1, “mixed” constant",E3bg,Uncertain,F28,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKb,6.05,,No details of temp. or concn,"E, h",Uncertain,C53,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.04,15,C=0.025 to 0.05,O2,Uncertain,K47,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.24,15,C=0.025 to 0.05,O2,Uncertain,K47,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.37,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,24+2, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8,not_stated,C=0.008,E3bg,Uncertain,N69,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.66,26,"C=1.33, “mixed” constants",E3bh,Uncertain,L60,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1367,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,2.87,26,"C=1.33, “mixed” constants",E3bh,Uncertain,L60,," Other measurements: K48 +For pKs of 2- and 2,5- substituted 1-methylpyrrolidines in 30% ethanol see ref. L51","pyrrolidine, 1-methyl-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1368,c1ccc(N2CCCC2)cc1,"InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2",pKb,9.7,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin1369,c1ccc(C2CCCN2)cc1,"InChI=1S/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2",pKb,4.4,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, +perrin1370,C1CCN(CCN2CCCC2)C1,InChI=1S/C10H20N2/c1-2-6-11(5-1)9-10-12-7-3-4-8-12/h1-10H2,pKaH1,9.47,25,C=0.005,E3bg,Approximate,G8,,,"pyrrolidine, 1-(2-pyrrolidin-1-yl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1370,C1CCN(CCN2CCCC2)C1,InChI=1S/C10H20N2/c1-2-6-11(5-1)9-10-12-7-3-4-8-12/h1-10H2,pKaH2,6.3,25,C=0.005,E3bg,Approximate,G8,,,"pyrrolidine, 1-(2-pyrrolidin-1-yl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1372,c1csc(C2CCCN2)c1,"InChI=1S/C8H11NS/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6-7,9H,1,3,5H2",pKaH1,9.35,not_stated,T and C not stated,E3dh,Uncertain,K33,,,"pyrrolidine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1373,Cc1ccc(N2CCCC2)cc1,"InChI=1S/C11H15N/c1-10-4-6-11(7-5-10)12-8-2-3-9-12/h4-7H,2-3,8-9H2,1H3",pKb,9.3,,No details of temp. or concn,"E, h",Uncertain,C53,,,"pyrrolidine, 1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1374,Cc1ccc(C2CCCN2)cc1,"InChI=1S/C11H15N/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h4-7,11-12H,2-3,8H2,1H3",pKaH1,9.95,25,C=0.02,E3dh,Approximate,S69,,,"pyrrolidine, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1378,CC1C=[N+](C)CC1C.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C7H14N.ClHO4/c1-6-4-8(3)5-7(6)2;2-1(3,4)5/h4,6-7H,5H2,1-3H3;(H,2,3,4,5)/q+1;/p-1",pKaH1,9.6,,No details,,Uncertain,L17,,,"1,3,4-Trimethyl-1-pyrrolinium, perchlorate-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1379,C1=C(Cc2ccccc2)NCC1,"InChI=1S/C11H13N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-7,12H,4,8-9H2",pKaH1,7.06,25,"C=0.02, potential drifted steadily",E3dh,Uncertain,S69,,,"2-Pyrroline, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1380,CCCCC1=CCCN1C,"InChI=1S/C9H17N/c1-3-4-6-9-7-5-8-10(9)2/h7H,3-6,8H2,1-2H3",pKaH1,11.84,26,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 2-n-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1381,C1=C(C2CCCCC2)NCC1,"InChI=1S/C10H17N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h7,9,11H,1-6,8H2",pKaH1,7.91,25,C=0.02,E3dg,Approximate,S69,,,"2-Pyrroline, 2-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1382,CC1=CCCN1C,"InChI=1S/C6H11N/c1-6-4-3-5-7(6)2/h4H,3,5H2,1-2H3",pKaH1,11.9,25,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1383,CCC1=CCCN1,"InChI=1S/C6H11N/c1-2-6-4-3-5-7-6/h4,7H,2-3,5H2,1H3",pKb,6.57,,No details of temp. or concn,"E, h",Uncertain,C53,,,"2-Pyrroline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1383,CCC1=CCCN1,"InChI=1S/C6H11N/c1-2-6-4-3-5-7-6/h4,7H,2-3,5H2,1H3",pKa1,7.87,25,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1384,CCN1CCC=C1C,"InChI=1S/C7H13N/c1-3-8-6-4-5-7(8)2/h5H,3-4,6H2,1-2H3",pKaH1,11.84,27,C=0.02,E3dg,Approximate,A6,,,"2-Pyrroline, 1-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1385,C1=C(c2ccccc2)NCC1,"InChI=1S/C10H11N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-7,11H,4,8H2",pKaH1,6.69 to 6.84,25,C=0.02,E3dg,Uncertain,S69,,,"2-Pyrroline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1386,Cc1ccc(C2=CCCN2)cc1,"InChI=1S/C11H13N/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h3-7,12H,2,8H2,1H3",pKaH1,7.55,25,C=0.02,E3dg,Approximate,S69,,,"2-Pyrroline, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1387,CN1CC=CC1,"InChI=1S/C5H9N/c1-6-4-2-3-5-6/h2-3H,4-5H2,1H3",pKaH1,9.88,25,C=0.02,E3dg,Approximate,A6,,,"3-Pyrroline, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1388,NCCNCc1cccs1,"InChI=1S/C7H12N2S/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH1,9.77,20,"C=0.01, I=0.1 (Kcl), “mixed” constants",E3bg,Approximate,H59,,,"thiopene, 2-(2-aminoethylaminomethyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1388,NCCNCc1cccs1,"InChI=1S/C7H12N2S/c8-3-4-9-6-7-2-1-5-10-7/h1-2,5,9H,3-4,6,8H2",pKaH2,6.29,20,"C=0.01, I=0.1 (Kcl), “mixed” constants",E3bg,Approximate,H59,,,"thiopene, 2-(2-aminoethylaminomethyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1389,NCc1cccs1,"InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2",pKaH1,8.92,30,"I=1, “mixed” constant",E3bg,Uncertain,G35,,,"thiopene, 2-aminomethyl-",['manual_no_smiles'],1,,perrin,,AH,30?, +perrin1390,CC1=CC(C)=NCCN1,"InChI=1S/C7H12N2/c1-6-5-7(2)9-4-3-8-6/h5,8H,3-4H2,1-2H3",pKaH1,13.4,25,"I=0.019 to 0.025, f+/- assumed equal to f+/-(KCl)",E3ag,Uncertain,S29,,,"1,4-Diazacyclohepta-4,6-diene, 5,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH1,10.65,10.1,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH2,6.89,10.1,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH1,10.41,20.2,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH2,6.7,20.2,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH1,10.09,29.7,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH2,6.67,29.7,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH1,9.86,40,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1391,C1CNCCNC1,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",pKaH2,6.28,40,,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,"1,4-Diazacycloheptane","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1392,O=[N+]([O-])N=C1NCCCN1,"InChI=1S/C4H8N4O2/c9-8(10)7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)",pKaH1,-0.71,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B83,,,"1,3-Diazacyclohexane, 2-nitrimino-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.953,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.2,20,"I=0.15, concentration constant",E3bg,Approximate,H40,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.6,2,"C=0.12, as nitrate, ""mixed"" constant",E3bg,Approximate,M33,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,2.0+0.5, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.1,25,"C=0.12, as nitrate, ""mixed"" constant",E3bg,Approximate,M33,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+0.5, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.12,27,"I=0.15(NaClO4), ""mixed"" constant",E3bg,Approximate,B110,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.63,0,"I=0.135, ""mixed"" constant",E3bg,Approximate,M45,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.09,25,"I=0.135, ""mixed"" constant",E3bg,Approximate,M45,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.92,35,"I=0.15, ""mixed"" constant",E3bg,Approximate,L35,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.5,4.5,"As nitrate, I=0.16, ""mixed"" constant",E3bg,Approximate,E6,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.11,23,"As nitrate, I=0.16, ""mixed"" constant",E3bg,Approximate,E6,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.92,23,"As nitrate, I=0.01",E3bg,Approximate,E6,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.31,15,"I=0.15, ""mixed' constant",E3bg,Approximate,T4,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.12,25,"I=0.15, ""mixed' constant",E3bg,Approximate,T4,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.93,35,"I=0.15, ""mixed' constant",E3bg,Approximate,T4,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.65,25,"In D2O, I=0.11, ""mixed"" constant, taking pH of 0.1 M NaCl, 0.01M DCl, in D2O as 1.70",E3bg,Approximate,L43,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O +perrin1393,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.52,25,"From hydrolytic equilibria, I=0.5(NaCl)",O7,Uncertain,W3,,,Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin1394,CC(=O)OCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c1-6(10)11-3-2-7-4-8-5-9-7/h4-5H,2-3H2,1H3,(H,8,9)",pKaH1,6.97,26,"I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,B137,,,"imidazole, 4-(2-acetoxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1394,CC(=O)OCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c1-6(10)11-3-2-7-4-8-5-9-7/h4-5H,2-3H2,1H3,(H,8,9)",pKaH1,6.06,78,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(2-acetoxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1395,CC(=O)n1ccnc1,"InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3",pKaH1,3.6,25,"I=0.2(NaCl), from rate of hydrolysis versus pH",Kin,Uncertain,J8,,,"imidazole, N-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.8,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.94,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.5,0,"I=0.135, ""mixed"" constant",E3bg,Uncertain,M45,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.63,0,"I=0.135, ""mixed"" constant",E3bg,Uncertain,M45,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.88,25,"I=0.135, ""mixed"" constant",E3bg,Uncertain,M45,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.13,25,"I=0.135, ""mixed"" constant",E3bg,Uncertain,M45,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.35,10,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.83,10,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.01,20,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.05,20,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.7,30,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.87,30,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.4,40,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.6,40,"I=0.135, ""mixed"" constant",E3bg,Approximate,N24,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.64,30,"C=0.01, as dihydrochloride",E3bh,Approximate,L30,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.86,30,"C=0.01, as dihydrochloride",E3bh,Approximate,L30,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.73,25,"C=0.01, as dihydrochloride",E3bg,Approximate,L11,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.91,25,"C=0.01, as dihydrochloride",E3bg,Approximate,L11,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.75,20,"C=0.01, as dihydrochloride",E3bg,Approximate,A14,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.97,20,"C=0.01, as dihydrochloride",E3bg,Approximate,A14,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.756,25,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.784,25,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.386,37,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.595,37,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.047,50,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.358,50,I=0.01 to 0.5,"E3bg, R4",Reliable,V18,Thermodynamic quantities are derived from the results, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.68,25,I not stated,E3bg,Uncertain,L54,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1396,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.88,25,I not stated,E3bg,Uncertain,L54,, Other measurement: H25,"imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKaH1,9.37,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKaH2,4.71,25,"C=0.003, I=0.015, ""mixed"" constants",E3bg,Approximate,H55,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1399,NC(=O)c1c[nH]cn1,"InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)",pKaH1,3.7,,No details,O,Uncertain,R29,,,"imidazole, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1399,NC(=O)c1c[nH]cn1,"InChI=1S/C4H5N3O/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)",pKa1,11.8,,No details,O,Uncertain,R29,,,"imidazole, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1400,NC(=O)CCCc1c[nH]cn1,"InChI=1S/C7H11N3O/c8-7(11)3-1-2-6-4-9-5-10-6/h4-5H,1-3H2,(H2,8,11)(H,9,10)",pKaH1,6.52,78,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-carbamoylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1401,Cn1cnc(Cl)c1,"InChI=1S/C4H5ClN2/c1-7-2-4(5)6-3-7/h2-3H,1H3",pKaH1,6.23,25,,C1,Uncertain,D22,,,"imidazole, 4-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1402,Cc1cnc(C)[nH]1,"InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)",pKaH1,8.359,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,,,"imidazole, 2,4-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1402,Cc1cnc(C)[nH]1,"InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)",pKaH1,8.91,4,"As nitrate, I=0.16",E3bg,Approximate,N30,,,"imidazole, 2,4-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1402,Cc1cnc(C)[nH]1,"InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)",pKaH1,8.45,22,"As nitrate, I=0.16",E3bg,Approximate,N30,,,"imidazole, 2,4-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1402,Cc1cnc(C)[nH]1,"InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7)",pKaH1,8.38,25,(extrapolated),E3bg,Approximate,N30,,,"imidazole, 2,4-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1403,c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",pKaH1,5.64,25,"Self buffers, I<10-4",O5,Approximate,W4,," Note from transcription: Naming for “Imidazole, 2,4(or 2,5)-diphenyl-)”","imidazole, 2,4(5)-diphenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1403,c1ccc(-c2c[nH]c(-c3ccccc3)n2)cc1,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",pKa1,12.53,25,From hydrolytic equilibria,"O7, R4",Uncertain,W4,," Note from transcription: Naming for “Imidazole, 2,4(or 2,5)-diphenyl-)”","imidazole, 2,4(5)-diphenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin1404,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",pKaH1,5.9,25,"Self buffers, I<10-4",O5,Approximate,W4,,,"imidazole, 4,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1404,c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",pKa1,12.8,25,From hydrolytic equilibria,"O7, R4",Uncertain,W4,,,"imidazole, 4,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin1405,CCn1ccnc1,"InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3",pKaH1,7.3,25,,C1,Uncertain,D22,,,"imidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1406,CCc1ncc[nH]1,"InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)",pKaH1,8,25,,C1,Uncertain,D22,,,"imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1407,OCc1c[nH]cn1,"InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)",pKaH1,6.385,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,," Note from transcription: Naming for “Imidazole, 2,4(or 2,5)-hydroxymethyl-)”","imidazole, 4(5)-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1408,c1c[nH]c(-c2ncc[nH]2)n1,"InChI=1S/C6H6N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H,(H,7,8)(H,9,10)",pKaH1,4.53,25,Estimated from results in 50% dioxan,E3bg,Uncertain,H56,,,"imidazole, 2-(2-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% dioxan +perrin1409,COC(=O)CCCc1c[nH]cn1,"InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)",pKaH1,7.3,26,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1409,COC(=O)CCCc1c[nH]cn1,"InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)",pKaH1,6.82,60,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1409,COC(=O)CCCc1c[nH]cn1,"InChI=1S/C8H12N2O2/c1-12-8(11)4-2-3-7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)",pKaH1,6.48,78,"I=0.1 (KCl), ""mixed"" constant",E3bg,Uncertain,B137,,,"imidazole, 4-(3-methoxycarbonylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1410,Cn1ccnc1,"InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3",pKaH1,6.95,25,C=0.02,E3bg,Approximate,B49,,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1410,Cn1ccnc1,"InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3",pKaH1,7.2,25,"C=0.09, as nitrate, I=0.12, “mixed” constant",E3dh,Approximate,L44,,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1411,Cc1ncc[nH]1,"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.851,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,,,"imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.518,25,(c) I=0.04 to 0.11,"E3bh, R4",Reliable,K32,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.37,30,C=0.01,E3bh,Approximate,L30,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,8.06,2.5,"As nitrate, I=0.034 to 0.16","E3bg, R4",Approximate,N30,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.55,25,(Interpolated),"E3bg, R4",Approximate,N30,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1412,Cc1c[nH]cn1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.46,29,(Interpolated),"E3bg, R4",Approximate,N30,," Note from transcription: Naming for “Imidazole, 4(or 5)-methyl-”","imidazole, 4(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1413,Cn1cnc([N+](=O)[O-])c1,"InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3",pKaH1,-0.53,20,In aqueous HCl and HClO4 solutions,O6,Uncertain,G57,,,"imidazole, 1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,~20,HCl and HClO4 +perrin1414,Cn1cncc1[N+](=O)[O-],"InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3",pKaH1,2.13,25,"In mono-, di and tri-chloroacetate buffers",O5,Approximate,G57,,,"imidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1415,Cn1cnc(-c2ccccc2)c1,"InChI=1S/C10H10N2/c1-12-7-10(11-8-12)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,5.78,25,,E3bg,Approximate,R19,,,"imidazole, 1-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1416,O=[N+]([O-])c1c[nH]cn1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)",pKaH1,-0.05,20,In aqueous HCl and HClO4 solutions,O6,Uncertain,G57,," Note from transcription: Naming for “Imidazole, 4(or 5)-nitro-”","imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,~20,HCl and HClO4 +perrin1416,O=[N+]([O-])c1c[nH]cn1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)",pKa1,9.3,25,In aqueous HCl and HClO4 solutions,O5,Approximate,G57,," Note from transcription: Naming for “Imidazole, 4(or 5)-nitro-”","imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,,HCl and HClO4 +perrin1418,c1ccc(-c2ncc[nH]2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)",pKaH1,6.402,25,"(c), I=0.03 to 0.055","E3bh, R4",Reliable,K32,,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1418,c1ccc(-c2ncc[nH]2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)",pKaH1,6.48,25,"Self-buffers, I<10-4",O5,Approximate,W4,,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1418,c1ccc(-c2ncc[nH]2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,(H,10,11)",pKa1,13.32,25,"C=0.1, from hydrolytic equilibria",O7,Uncertain,W4,,,"imidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin1419,c1ccc(-c2c[nH]cn2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)",pKaH1,5.997,25,"(c), I=0.05 to 0.11","E3bh, R4",Reliable,K32,," Note from transcription: Naming for “Imidazole, 4(or 5)-phenyl-”","imidazole, 4(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1419,c1ccc(-c2c[nH]cn2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)",pKaH1,6.1,25,"Self-buffers, I<10-4",O5,Approximate,W4,," Note from transcription: Naming for “Imidazole, 4(or 5)-phenyl-”","imidazole, 4(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1419,c1ccc(-c2c[nH]cn2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)",pKa1,13.42,25,"C=0.1, from hydrolytic equilibria",O7,Uncertain,W4,," Note from transcription: Naming for “Imidazole, 4(or 5)-phenyl-”","imidazole, 4(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin1420,c1ccc(-c2c[nH]cn2)nc1,"InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)",pKaH1,5.42,25,"C=0.002, I=0.01(NaClO4)",E3bg,Approximate,H56,,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1421,Cc1nc(C)c(C)[nH]1,"InChI=1S/C6H10N2/c1-4-5(2)8-6(3)7-4/h1-3H3,(H,7,8)",pKaH1,8.92,25,"Estimated from results at 30 deg. C, I=0.2, 23.3 deg. C, ethanol, given in ref. C51",,Uncertain,N30,,,"imidazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,C ethanol +perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.8,25,C=0.02,E3bh,Approximate,F2,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.87,15,C=0.02,E3bh,Approximate,C7,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.69,25,C=0.1,E3bh,Approximate,C7,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.68,30,C=0.02,E3bh,Approximate,C7,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,5.176,0,C=0.02,,,D8,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.828,25,C=0.02,,,D8,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1423,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.9,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,," Other measurements: E1, M8, Y6","imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1424,N=C1NCC(=O)N1,"InChI=1S/C3H5N3O/c4-3-5-1-2(7)6-3/h1H2,(H3,4,5,6,7)",pKaH1,4.76,25,C=0.02,E3bh,Approximate,F2,,,"imidazolidine, 2-imino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1425,O=[N+]([O-])NC1NCCN1,"InChI=1S/C3H8N4O2/c8-7(9)6-3-4-1-2-5-3/h3-6H,1-2H2",pKaH1,-1.36,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B83,,,"imidazolidine, 2-nitrimino-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 +perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,11.09,0,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,2.37,0,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,10.13,25,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,2.45,25,"I=0.06, “mixed” constants",E3bg,Approximate,A64,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,9.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1426,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,10.06,25,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1427,CCN(CC)CCC(C1=NCCN1)c1ccccc1,"InChI=1S/C16H25N3/c1-3-19(4-2)13-10-15(16-17-11-12-18-16)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,17,18)",pKaH1,10.09,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(3-diethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1427,CCN(CC)CCC(C1=NCCN1)c1ccccc1,"InChI=1S/C16H25N3/c1-3-19(4-2)13-10-15(16-17-11-12-18-16)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,17,18)",pKaH2,8.41,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(3-diethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1428,CN(C)CCC(C1=NCCN1)c1ccccc1,"InChI=1S/C14H21N3/c1-17(2)11-8-13(14-15-9-10-16-14)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,16)",pKaH1,9.99,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(3-dimethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1428,CN(C)CCC(C1=NCCN1)c1ccccc1,"InChI=1S/C14H21N3/c1-17(2)11-8-13(14-15-9-10-16-14)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,15,16)",pKaH2,7.98,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-(3-dimethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1429,c1ccc(C(C2=NCCN2)c2ccccc2)cc1,"InChI=1S/C16H16N2/c1-3-7-13(8-4-1)15(16-17-11-12-18-16)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,17,18)",pKaH1,9.78,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"2-Imidazoline, 2-diphenylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1430,Oc1cc2ccccc2cc1C1=NCCN1,"InChI=1S/C13H12N2O/c16-12-8-10-4-2-1-3-9(10)7-11(12)13-14-5-6-15-13/h1-4,7-8,16H,5-6H2,(H,14,15)",pKaH1,7.01,20,,E3bg,Approximate,A52,,,"imidazoline, 2-[3-(2-hydroxynaphthyl)]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1430,Oc1cc2ccccc2cc1C1=NCCN1,"InChI=1S/C13H12N2O/c16-12-8-10-4-2-1-3-9(10)7-11(12)13-14-5-6-15-13/h1-4,7-8,16H,5-6H2,(H,14,15)",pKa1,10.85,20,,E3bg,Approximate,A52,,,"imidazoline, 2-[3-(2-hydroxynaphthyl)]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin1431,Oc1ccccc1C1=NCCN1,"InChI=1S/C9H10N2O/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)",pKaH2,<1,20,,E3bg,Uncertain,A52,,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1431,Oc1ccccc1C1=NCCN1,"InChI=1S/C9H10N2O/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)",pKaH1,6.63,20,,E3bg,Uncertain,A52,,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20 (assumed), +perrin1431,Oc1ccccc1C1=NCCN1,"InChI=1S/C9H10N2O/c12-8-4-2-1-3-7(8)9-10-5-6-11-9/h1-4,12H,5-6H2,(H,10,11)",pKa1,12.58,20,,E3bg,Approximate,A52,,,"imidazoline, 2-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin1432,CC1=NCCN1,"InChI=1S/C4H8N2/c1-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)",pKaH1,11.1,25,"I=0.1, “mixed” constant",E3bg,Uncertain,M24,,,"2-Imidazoline, Δ, 2-methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1433,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,9.55,0.8,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," For pKs of S,S'-alkylenebis(2-thio-4,5-imidazolinium)dihalides in 50% ethanol see ref. W40","2-Imidazoline, 2-(2-pyridyl)- Δ-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1433,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,8.98,25,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," For pKs of S,S'-alkylenebis(2-thio-4,5-imidazolinium)dihalides in 50% ethanol see ref. W40","2-Imidazoline, 2-(2-pyridyl)- Δ-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1433,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,8.65,45,I=0.005,E3bg,Approximate,H28,Thermodynamic quantities are derived from the results," For pKs of S,S'-alkylenebis(2-thio-4,5-imidazolinium)dihalides in 50% ethanol see ref. W40","2-Imidazoline, 2-(2-pyridyl)- Δ-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1434,c1cnoc1,InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H,pKaH1,1.3,25,,E,Uncertain,S64,,,Isoxazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1435,Cc1cc(C)on1,"InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3",pKaH1,-2,25,,Solubility,Very uncertain,S64,,,"isoxazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1436,Cc1cnoc1C,"InChI=1S/C5H7NO/c1-4-3-6-7-5(4)2/h3H,1-2H3",pKaH1,0,25,,Solubility,Very uncertain,S64,,,"isoxazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1437,Cc1ccon1,"InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3",pKaH1,-1,25,,Solubility,Very uncertain,S64,,,"isoxazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1438,Cc1ccno1,"InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3",pKaH1,2.3,25,,E,Uncertain,S64,,,"isoxazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1439,Cc1noc(C)c1C,InChI=1S/C6H9NO/c1-4-5(2)7-8-6(4)3/h1-3H3,pKaH1,-1,25,,Solubility,Very uncertain,S64,,,"isoxazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1440,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.33,25,C=0.01,E3dg,Approximate,H4,, Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1440,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.39,25,"K~1, no hydrolysis correction",C1,Approximate,I2,, Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1440,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.5,,No details given,,Uncertain,M26,, Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1440,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.3,20,No details given,,Uncertain,H6,, Other measurement: B135,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1441,CC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C21H25NO2/c1-18(23)21(19-8-4-2-5-9-19,20-10-6-3-7-11-20)12-13-22-14-16-24-17-15-22/h2-11H,12-17H2,1H3",pKaH1,6.83,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3-acetyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1442,CC(=O)C(CN1CCOCC1)c1ccccc1,"InChI=1S/C14H19NO2/c1-12(16)14(13-5-3-2-4-6-13)11-15-7-9-17-10-8-15/h2-6,14H,7-11H2,1H3",pKaH1,6.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(2-acetyl-2-phenyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1443,C=CCN1CCOCC1,"InChI=1S/C7H13NO/c1-2-3-8-4-6-9-7-5-8/h2H,1,3-7H2",pKaH1,7.02,25,C=0.01,E3dg,Approximate,H4,,,"morpholine, N-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1444,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,9.45,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"morpholine, N-(2-amino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1444,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.84,30,"I=1.0, ""mixed"" constants",E3bg,Approximate,H25,,,"morpholine, N-(2-amino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1445,O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1,"InChI=1S/C20H23NO2/c22-20(15-17-7-3-1-4-8-17)19(18-9-5-2-6-10-18)16-21-11-13-23-14-12-21/h1-10,19H,11-16H2",pKaH1,6.17,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(2-benzylcarbonyl-2-phenyl)ethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1446,CC(O)CN(CCN1CCOCC1)CC(C)O,"InChI=1S/C12H26N2O3/c1-11(15)9-14(10-12(2)16)4-3-13-5-7-17-8-6-13/h11-12,15-16H,3-10H2,1-2H3",pKaH1,7.9,,No details,,Uncertain,B81,,,"morpholine, N-(2-(bis-2-hydroxypropyl)aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1447,CC(O)CN(CCCN1CCOCC1)CC(C)O,"InChI=1S/C13H28N2O3/c1-12(16)10-15(11-13(2)17)5-3-4-14-6-8-18-9-7-14/h12-13,16-17H,3-11H2,1-2H3",pKaH1,8.4,,No details,,Uncertain,B81,,,"morpholine, N-(3-(bis-2-hydroxypropyl)aminopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1447,CC(O)CN(CCCN1CCOCC1)CC(C)O,"InChI=1S/C13H28N2O3/c1-12(16)10-15(11-13(2)17)5-3-4-14-6-8-18-9-7-14/h12-13,16-17H,3-11H2,1-2H3",pKaH2,5.5,,No details,,Uncertain,B81,,,"morpholine, N-(3-(bis-2-hydroxypropyl)aminopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1448,N#CC(CCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C20H22N2O/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-12-22-13-15-23-16-14-22/h1-10H,11-16H2",pKaH1,6.04,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3-cyano-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1449,N#CCN1CCOCC1,InChI=1S/C6H10N2O/c7-1-2-8-3-5-9-6-4-8/h2-6H2,pKaH1,~2,,,,Very uncertain,M26,,,"morpholine, N-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1450,CC(CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1,"InChI=1S/C21H24N2O/c1-18(23-12-14-24-15-13-23)16-21(17-22,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,18H,12-16H2,1H3",pKaH1,6.05,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3-cyano-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1451,O=C(CCN1CCOCC1)C(c1ccccc1)c1ccccc1,"InChI=1S/C20H23NO2/c22-19(11-12-21-13-15-23-16-14-21)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,20H,11-16H2",pKaH1,6.39,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(2-diphenylmethylcarbonyl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1452,c1ccc(C(CCN2CCOCC2)c2ccccc2)cc1,"InChI=1S/C19H23NO/c1-3-7-17(8-4-1)19(18-9-5-2-6-10-18)11-12-20-13-15-21-16-14-20/h1-10,19H,11-16H2",pKaH1,7.2,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3,3-diphenyl)propyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1453,CCC(C(=O)CCCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H29NO2/c1-2-23(20-10-5-3-6-11-20,21-12-7-4-8-13-21)22(25)14-9-15-24-16-18-26-19-17-24/h3-8,10-13H,2,9,14-19H2,1H3",pKaH1,7.17,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3,3-diphenyl-3-propylcarbonyl)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1454,CCN1CCOCC1,"InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3",pKaH1,7.67,25,C=0.01,E3dg,Approximate,H4,,,"morpholine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1455,CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C22H27NO2/c1-2-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3",pKaH1,6.95,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3-ethylcarbonyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1455,CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C22H27NO2/c1-2-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3",pKaH1,6.96,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3-ethylcarbonyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1456,CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3",pKaH1,6.68,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1456,CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3",pKaH1,7.7,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3-ethylcarbonyl-1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1457,CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1,"InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)19(2)18-24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3",pKaH1,7.12,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"morpholine, N-(3-ethylcarbonyl-2-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1458,OC(CN1CCOCC1)CN1CCOCC1,"InChI=1S/C11H22N2O3/c14-11(9-12-1-5-15-6-2-12)10-13-3-7-16-8-4-13/h11,14H,1-10H2",pKaH1,6.98,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-hydroxy-3-morpholino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1458,OC(CN1CCOCC1)CN1CCOCC1,"InChI=1S/C11H22N2O3/c14-11(9-12-1-5-15-6-2-12)10-13-3-7-16-8-4-13/h11,14H,1-10H2",pKaH2,5,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-hydroxy-3-morpholino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1459,CN1CCOCC1,"InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3",pKaH1,7.38,25,C=0.01,E3dg,Approximate,H4,,,"morpholine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1460,CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1,"InChI=1S/C20H25NO/c1-17(21-12-14-22-15-13-21)16-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3",pKaH1,6.85,25,I=0.013,E3bg,Approximate,B41,,,"morpholine, N-(1-methyl-3,3-diphenyl)propyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1461,C1CN(CCN2CCOCC2)CCO1,InChI=1S/C10H20N2O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H2,pKaH1,6.65,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-morpholino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1461,C1CN(CCN2CCOCC2)CCO1,InChI=1S/C10H20N2O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H2,pKaH2,3.63,25,C=0.005,E3bg,Approximate,G8,,,"morpholine, N-(2-morpholino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1462,C(CN1CCOCC1)CN1CCOCC1,InChI=1S/C11H22N2O2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-11H2,pKaH1,7.25,25,"C=0.005, correction for overlap not discussed",E3bg,Uncertain,G8,,,"morpholine, N-(3-morpholino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1462,C(CN1CCOCC1)CN1CCOCC1,InChI=1S/C11H22N2O2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-11H2,pKaH2,6.25,25,"C=0.005, correction for overlap not discussed",E3bg,Uncertain,G8,,,"morpholine, N-(3-morpholino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1463,CN1CCCC(c2cccnc2)O1,"InChI=1S/C10H14N2O/c1-12-7-3-5-10(13-12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",pKaH1,4.21,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,"1,2-Oxazine, tetrahydro-2-methyl-6-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+2, +perrin1464,CC1=NCCO1,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",pKaH1,5.51,25,"I=0.1, “mixed” constant",E3ag,Uncertain,P43,,,"2-Oxazoline, Δ, 2-methyl-",['manual_no_smiles'],1,,perrin,,AH,room_temp., +perrin1464,CC1=NCCO1,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",pKaH1,5.5,25,"I=0.1, from rate of hydrolysis",Kin,Uncertain,M25,,,"2-Oxazoline, Δ, 2-methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.82,20,"I=0.1 (NaNO3), ""mixed"" constants",E3bg,Approximate,S30,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.68,20,"I=0.1 (NaNO3), ""mixed"" constants",E3bg,Approximate,S30,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.81,25,"""Mixed"" constants",E3bg,Approximate,H5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.55,25,"""Mixed"" constants",E3bg,Approximate,H5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.83,23.5,I=0.01,O5,Approximate,P37,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.56,23.5,I=0.01,O5,Approximate,P37,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.12,10,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.85,10,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.89,20,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.63,20,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.68,30,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.54,30,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.48,40,I=0.01,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.37,40,I=0.01,E3bg,Uncertain,P1,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.05,15,"C=0.05, as dihydrochloride",O2,Uncertain,K47,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1465,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.76,15,"C=0.05, as dihydrochloride",O2,Uncertain,K47,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1466,CC(=O)N1CCNCC1,"InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3",pKaH1,7.94,25,“Mixed” constant,E3dg,Approximate,H5,,,"piperazine, 1-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH1,9.99,10,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH2,8.87,10,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH1,9.63,20,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH2,8.51,20,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH1,9.4,30,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH2,8.37,30,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH1,9.13,40,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1467,NCCN1CCNCC1,"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2",pKaH2,8.06,40,,E3bg,Approximate,P1,Thermodynamic quantities are derived from the results,,"piperazine, N-2-aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1468,O=C(c1ccccc1)N1CCNCC1,"InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2",pKaH1,7.75,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, 1-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1468,O=C(c1ccccc1)N1CCNCC1,"InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2",pKaH1,7.73,,No details,,Uncertain,H6,,,"piperazine, 1-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1469,CN1CCN(C(=O)c2ccccc2)CC1,"InChI=1S/C12H16N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3",pKaH1,6.78,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-benzoyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1470,CC(O)CN1CCN(CC(C)O)CC1,"InChI=1S/C10H22N2O2/c1-9(13)7-11-3-5-12(6-4-11)8-10(2)14/h9-10,13-14H,3-8H2,1-2H3",pKaH1,7.1,,No details,,Uncertain,B81,,,"piperazine, 1,4-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1471,CN1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1,"InChI=1S/C18H21BrN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH1,7.97,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-(4-bromobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1472,CN1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1,"InChI=1S/C18H21ClN2/c1-20-10-12-21(13-11-20)18(15-6-3-2-4-7-15)16-8-5-9-17(19)14-16/h2-9,14,18H,10-13H2,1H3",pKaH1,8.1,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-(3-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1473,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH1,8.15,25,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1473,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH1,7.81,,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1473,CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH2,2.43,,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"piperazine, 1-(4-chlorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1474,C[C@@H]1CN[C@@H](C)CN1,"InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+",pKaH1,9.66,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, trans-2,5-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1474,C[C@@H]1CN[C@@H](C)CN1,"InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+",pKaH2,5.2,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, trans-2,5-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1475,CN1CCN(C(c2ccccc2)c2ccccc2)CC1,"InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3",pKaH1,8.16,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-diphenylmethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1476,CCOC(=O)N1CCNCC1,"InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3",pKaH1,8.23,20.1,No details,,Uncertain,H6,,,"piperazine, 1-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1476,CCOC(=O)N1CCNCC1,"InChI=1S/C7H14N2O2/c1-2-11-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3",pKaH1,8.25,25,C=0.01,E3dg,Approximate,H4,,,"piperazine, 1-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1477,CCOC(=O)N1CCN(C)CC1,"InChI=1S/C8H16N2O2/c1-3-12-8(11)10-6-4-9(2)5-7-10/h3-7H2,1-2H3",pKaH1,7.31,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1478,C#CCN1CCN(C(=O)OCC)CC1,"InChI=1S/C10H16N2O2/c1-3-5-11-6-8-12(9-7-11)10(13)14-4-2/h1H,4-9H2,2H3",pKaH1,5.44,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-ethoxycarbonyl-4-propargyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1479,CN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1,"InChI=1S/C18H21FN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",pKaH1,8.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,, For pKs of substituted N-methyl-N'-benzhydrylpiperazines in 50% methanol see ref. B8,"piperazine, 1-(4-fluorobenzhydryl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1480,Cc1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1,"InChI=1S/C19H24N2/c1-16-8-10-18(11-9-16)19(17-6-4-3-5-7-17)21-14-12-20(2)13-15-21/h3-11,19H,12-15H2,1-2H3",pKaH1,8.21,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"piperazine, 1-methyl-4-(4-methylbenzhydryl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1481,CN1CCN(N=O)CC1,"InChI=1S/C5H11N3O/c1-7-2-4-8(6-9)5-3-7/h2-5H2,1H3",pKaH1,5.93,,Insufficient details,E3d,Uncertain,H26,,,"piperazine, 1-methyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1482,Cc1ccc(S(=O)(=O)N2CCNCC2)cc1,"InChI=1S/C11H16N2O2S/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3",pKaH1,7.41,25,C=0.001,E3bg,Approximate,H4,,,"piperazine, 1-(p-toluene)sulphonyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1482,Cc1ccc(S(=O)(=O)N2CCNCC2)cc1,"InChI=1S/C11H16N2O2S/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3",pKaH1,7.39,20.1,No details,,Uncertain,H6,,,"piperazine, 1-(p-toluene)sulphonyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH1,0.65,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH2,-5.78,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH1,0.51,20,C=0.1,E3bg,Uncertain,A39,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH1,1.1,25,C=2x10-4,O6,Uncertain,K13,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1483,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH1,0.6,not_stated,In aq. HCl solutions,O6,,W28,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin1484,CC(=O)c1nccnc1N=CN,"InChI=1S/C7H8N4O/c1-5(12)6-7(11-4-8)10-3-2-9-6/h2-4H,1H3,(H2,8,10,11)",pKaH1,5.49,20,Neutral molecule slowly ring-closes to give 4-methylpteridine,E3bg,Approximate,P23,,,"pyrazine, 3-acetyl-2-aminomethyleneamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1485,CNc1nc(C)c(C)nc1C(=N)N,"InChI=1S/C8H13N5/c1-4-5(2)13-8(11-3)6(12-4)7(9)10/h1-3H3,(H3,9,10)(H,11,13)",pKaH1,9.43,20,C=0.005,E3bg,Approximate,B122,,,"pyrazine, 2-amidino-5,6-dimethyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1486,CNc1nccnc1C(=N)N,"InChI=1S/C6H9N5/c1-9-6-4(5(7)8)10-2-3-11-6/h2-3H,1H3,(H3,7,8)(H,9,11)",pKaH1,8.96,20,C=0.005,E3bg,Approximate,B122,,,"pyrazine, 2-amidino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1487,Nc1cnccn1,"InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)",pKaH1,3.07,20,C=0.05,E3bg,Approximate,A39,,,"pyrazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1487,Nc1cnccn1,"InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)",pKaH1,2.93,25,C=0.01,E3bg,Approximate,C24,,,"pyrazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1488,Nc1nccnc1C(=O)O,"InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)",pKaH1,<1,,No details,O1,Uncertain,A19,,,"pyrazine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1488,Nc1nccnc1C(=O)O,"InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)",pKa1,3.7,,No details,O1,Uncertain,A19,,,"pyrazine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1489,Cc1nc(N)c(C(=O)O)nc1C,"InChI=1S/C7H9N3O2/c1-3-4(2)10-6(8)5(9-3)7(11)12/h1-2H3,(H2,8,10)(H,11,12)",pKaH1,<1,20,C=0.005,O6,Uncertain,B122,,,"pyrazine, 2-amino-3-carboxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1489,Cc1nc(N)c(C(=O)O)nc1C,"InChI=1S/C7H9N3O2/c1-3-4(2)10-6(8)5(9-3)7(11)12/h1-2H3,(H2,8,10)(H,11,12)",pKa1,4.48,20,C=0.005,E3bg,Approximate,B122,,,"pyrazine, 2-amino-3-carboxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1490,NC=Nc1nccnc1C=O,"InChI=1S/C6H6N4O/c7-4-10-6-5(3-11)8-1-2-9-6/h1-4H,(H2,7,9,10)",pKaH1,5.15,20,Neutral molecule slowly ring-closes to give pteridine,E3bg,Approximate,P23,,,"pyrazine, 2-aminomethyleneamino-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1490,NC=Nc1nccnc1C=O,"InChI=1S/C6H6N4O/c7-4-10-6-5(3-11)8-1-2-9-6/h1-4H,(H2,7,9,10)",pKaH1,5.3,20,Neutral molecule slowly ring-closes to give pteridine,O5,Uncertain,P23,,,"pyrazine, 2-aminomethyleneamino-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1493,COC(=O)c1nccnc1C(=O)OC,"InChI=1S/C8H8N2O4/c1-13-7(11)5-6(8(12)14-2)10-4-3-9-5/h3-4H,1-2H3",pKaH1,< -2.0,not_stated,C=10-4,O,Uncertain,M30,,,"pyrazine, 2,3-bismethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1494,NC(=O)c1cnccn1,"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",pKaH1,-0.5,,No details,O,Uncertain,R29,,,"pyrazine, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1495,CNc1nc(C)c(C)nc1C(N)=O,"InChI=1S/C8H12N4O/c1-4-5(2)12-8(10-3)6(11-4)7(9)13/h1-3H3,(H2,9,13)(H,10,12)",pKaH1,2.68,20,C=0.0025,E3bg,Approximate,B122,,,"pyrazine, 2-carbamoyl-5,6-dimethyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1496,CNc1nccnc1C(N)=O,"InChI=1S/C6H8N4O/c1-8-6-4(5(7)11)9-2-3-10-6/h2-3H,1H3,(H2,7,11)(H,8,10)",pKaH1,2.09,20,C=0.005,E3bg,Uncertain,B122,,,"pyrazine, 2-carbamoyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1497,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKaH2,< -2.0,not_stated,C=10-4,O,Uncertain,M30,,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1497,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKaH1,0.9,not_stated,C=10-4,O,Uncertain,M30,,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1497,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKa2,3.57,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrazine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1498,Cn1ccncc1=O,"InChI=1S/C5H6N2O/c1-7-3-2-6-4-5(7)8/h2-4H,1H3",pKaH1,-0.04,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyrazine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1499,Cn1ccncc1=S,"InChI=1S/C5H6N2S/c1-7-3-2-6-4-5(7)8/h2-4H,1H3",pKaH1,-0.45,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrazine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1499,Cn1ccncc1=S,"InChI=1S/C5H6N2S/c1-7-3-2-6-4-5(7)8/h2-4H,1H3",pKaH1,-0.18,25,C=5x10-5,O6,Approximate,C24,,,"pyrazine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp., +perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH1,1.85,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH2,-4.6,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH1,1.97,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH1,2.1,25,C=2x10-4,O6,Uncertain,K13,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1500,Cc1cnc(C)cn1,"InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3",pKaH1,1.9,not_stated,In aq. HCl solutions,O6,Uncertain,W28,,,"pyrazine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin1501,Cc1cncc(C)n1,"InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3",pKaH1,1.9,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1501,Cc1cncc(C)n1,"InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3",pKaH2,-4.57,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1501,Cc1cncc(C)n1,"InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3",pKaH1,2.5,25,C=2x10-4,O6,Uncertain,K13,,,"pyrazine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1502,CN(C)c1cnccn1,"InChI=1S/C6H9N3/c1-9(2)6-5-7-3-4-8-6/h3-5H,1-2H3",pKaH1,3.24,25,C=0.01,E3bg,Approximate,C24,,,"pyrazine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1503,CNc1nccnc1-c1nc(C)cc(C)n1,"InChI=1S/C11H13N5/c1-7-6-8(2)16-11(15-7)9-10(12-3)14-5-4-13-9/h4-6H,1-3H3,(H,12,14)",pKaH1,2.9,20,C=0.01,E3bg,Approximate,B122,,,"pyrazine, 2-(4,6-dimethylpyrimidin-2-yl)-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1504,Oc1cnccn1,"InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKaH1,-0.1,20,"C=5x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"pyrazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1504,Oc1cnccn1,"InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKa1,8.25,20,"C=5x10-4, in aq. H2SO4 solutions",E3bg,Approximate,A32,,,"pyrazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 +perrin1505,CC(C)Cc1cnc(CC(C)C)c(O)n1,"InChI=1S/C12H20N2O/c1-8(2)5-10-7-13-11(6-9(3)4)12(15)14-10/h7-9H,5-6H2,1-4H3,(H,14,15)",pKaH1,1.7,not_stated,In aq. HCl solutions,O6,Uncertain,W28,,,"pyrazine, 2-hydroxy-3,6-di-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin1506,Sc1cnccn1,"InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKaH1,-0.73,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1506,Sc1cnccn1,"InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKa1,6.34,20,C=0.005,E3bg,Approximate,A29,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1506,Sc1cnccn1,"InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKaH1,-0.24,25,C=5x10-5,O6,Uncertain,C24,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., +perrin1506,Sc1cnccn1,"InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",pKa1,6.75,25,"C=0.01, in 50% ethanol",E3bg,Uncertain,C24,,,"pyrazine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,50% ethanol +perrin1507,COc1cnccn1,"InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,0.75,20,C=0.05,E3bg,Uncertain,A50,,,"pyrazine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,1.45,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH2,-5.25,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,1.47,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,1.5,25,C=2x10-4,O6,Uncertain,K13,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1508,Cc1cnccn1,"InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,1.4,not_stated,In aq. HCl solutions,O6,Uncertain,W28,,,"pyrazine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin1509,CNc1cnccn1,"InChI=1S/C5H7N3/c1-6-5-4-7-2-3-8-5/h2-4H,1H3,(H,6,8)",pKaH1,3.39,25,C=0.01,E3bg,Approximate,C24,,,"pyrazine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1510,CSc1cnccn1,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,0.48,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrazine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1510,CSc1cnccn1,"InChI=1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,0.55,25,C=5x10-5,O6,Uncertain,C24,,,"pyrazine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp., +perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKaH1,2.98,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKa1,10.21,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKaH1,3.1,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,25 (assumed), +perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKa1,9.4,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), +perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKaH1,1.9,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,25 (assumed), +perrin1511,O=C(Cc1cnccn1)c1ccccn1,"InChI=1S/C11H9N3O/c15-11(10-3-1-2-4-14-10)7-9-8-12-5-6-13-9/h1-6,8H,7H2",pKa1,10.1,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(α-picolinoylmethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), +perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKaH1,3.42,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKa1,10.53,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,, +perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKaH1,3.5,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,25 (assumed), +perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKa1,10.2,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,25 (assumed), +perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKaH1,2.7,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,25 (assumed), +perrin1512,O=C(Cc1cnccn1)c1cccnc1,"InChI=1S/C11H9N3O/c15-11(9-2-1-3-12-7-9)6-10-8-13-4-5-14-10/h1-5,7-8H,6H2",pKa1,10.2,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(β-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,25 (assumed), +perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKaH1,4.17,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKa1,9.72,25,Insufficient details,E3bg,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,, +perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKaH1,4.3,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,25 (assumed), +perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKa1,9.1,25,"Enol form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,25 (assumed), +perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKaH1,3.1,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,AH,25 (assumed), +perrin1513,O=C(Cc1cnccn1)c1ccncc1,"InChI=1S/C11H9N3O/c15-11(9-1-3-12-4-2-9)7-10-8-13-5-6-14-10/h1-6,8H,7H2",pKa1,9.6,25,"Keto form, I=0.1, buffer solutions",O5,Uncertain,N5,,,"pyrazine, 2-(γ-picolinoylmethyl)-",['manual_inconsistent'],1,,perrin,,A,25 (assumed), +perrin1514,Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)",pKaH1,6.04,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"pyrazine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol +perrin1514,Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)",pKb,12.22,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyrazine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH1,3.55,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,C25,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH2,-2.7,27,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C25,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,27+2,H2SO4 +perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH1,2.8,25,"C=6x10-5, in aq. H2SO4 solutions",,Uncertain,K13,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH1,3.7,not_stated,0.002M acetate buffer,O5,Uncertain,W28,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1515,Cc1nc(C)c(C)nc1C,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,pKaH1,3.6,25,0.002M acetate buffer,Polarographic,Uncertain,W28,,,"pyrazine, tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+0.5, +perrin1516,Cc1cnc(C)c(C)n1,"InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3",pKaH1,2.8,27,Predicted from plot of pK versus number of methyl groups,,Uncertain,C25,,,"pyrazine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1516,Cc1cnc(C)c(C)n1,"InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3",pKaH2,-3.5,27,Predicted from plot of pK versus number of methyl groups,,Uncertain,C25,,,"pyrazine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1517,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKaH1,2.48,25,From rate of hydrolysis of ethyl formate,Kin,Uncertain,D22,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1518,CC1(C)C(=O)NN=C1N,"InChI=1S/C5H9N3O/c1-5(2)3(6)7-8-4(5)9/h1-2H3,(H2,6,7)(H,8,9)",pKaH1,2.1,,,,,V6,,,"pyrazole, 3-amino-4,5-dihydro-4,4-dimethyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1519,CC(C)C1C(=O)NN=C1N,"InChI=1S/C6H11N3O/c1-3(2)4-5(7)8-9-6(4)10/h3-4H,1-2H3,(H2,7,8)(H,9,10)",pKaH1,2.8,,,,,V6,,,"pyrazole, 3-amino-4,5-dihydro-4-isopropyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1520,NC1=NNC(=O)C1,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5-2/h1H2,(H2,4,5)(H,6,7)",pKaH1,2.9,,,,,V6,,,"pyrazole, 3-amino-4,5-dihydro-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1521,NC1=NN(c2ccccc2)C(=O)C1,"InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)",pKaH1,1.2,,,,,V6,,,"pyrazole, 3-amino-4,5-dihydro-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1522,NCCc1cc[nH]n1,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)",pKaH1,9.61,25,"C=0.003, I=0.015, “mixed” constant",E3bg,Approximate,H55,,,"pyrazole, 3-(2-aminoethyl)-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1522,NCCc1cc[nH]n1,"InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)",pKaH2,2.02,20,c and I not stated,O5,Uncertain,H55,,,"pyrazole, 3-(2-aminoethyl)-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1523,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,5.04,18,C=0.01 to 0.04,"E3dh, R4",Approximate,K53,,,"pyrazole, 2,3-dihydro-4-dimethylamino-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1524,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.45,25,No details,C1,Approximate,B79,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1524,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.46,25,No details,,Uncertain,H10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1524,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKb,11.2,not_stated,Estimated from titration in glacial acetic acid,E3bg,Uncertain,V7,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1524,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.1,,No details,O5,Uncertain,R31,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1525,Cc1cc(=O)n(-c2ccccc2)[nH]1,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3",pKaH1,1.05,,No details,O5,Uncertain,R31,,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1526,O=c1cc[nH][nH]1,"InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)",pKb,11.5,not_stated,Estimated from titration in glacial acetic acid,E3bg,Uncertain,V8,,,"pyrazole, 2,3-dihydro-3-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin1527,Cc1ccn(C)n1,"InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3",pKaH1,3.11,25,,Solubility,Uncertain,D22,,,"pyrazole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1528,Cc1cc(C)[nH]n1,"InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)",pKaH1,4.38,25,,Solubility,Uncertain,D22,,,"pyrazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1529,Cn1cccn1,"InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3",pKaH1,2.04,25,From rate of hydrolysis of ethyl formate,Kin,Uncertain,D22,,,"pyrazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1530,Cc1ccn[nH]1,"InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)",pKaH1,3.56,25,,Solubility,Uncertain,D22,,,"pyrazole, 3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1532,c1ccnnc1,InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H,pKaH1,2.24,20,C=0.1,E3bg,Approximate,A39,,,Pyridazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1532,c1ccnnc1,InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H,pKaH1,2.96,20.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,Pyridazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1533,Nc1cccnn1,"InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)",pKaH1,5.19,20,No details,,Uncertain,A39,,,"pyridazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1534,Nc1ccnnc1,"InChI=1S/C4H5N3/c5-4-1-2-6-7-3-4/h1-3H,(H2,5,6)",pKaH1,6.65,20,C=0.02,E3bg,Approximate,A14,,,"pyridazine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1535,Cc1ccc(N)nn1,"InChI=1S/C5H7N3/c1-4-2-3-5(6)8-7-4/h2-3H,1H3,(H2,6,8)",pKaH1,5.29,20,C=0.01,E3bg,Approximate,M32,,,"pyridazine, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1536,CCCCc1cccnn1,"InChI=1S/C8H12N2/c1-2-3-5-8-6-4-7-9-10-8/h4,6-7H,2-3,5H2,1H3",pKaH1,3.49,18,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1537,NC(=O)c1cccnn1,"InChI=1S/C5H5N3O/c6-5(9)4-2-1-3-7-8-4/h1-3H,(H2,6,9)",pKaH1,1,,No details,O,Uncertain,R29,,,"pyridazine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1538,NC(=O)c1ccnnc1,"InChI=1S/C5H5N3O/c6-5(9)4-1-2-7-8-3-4/h1-3H,(H2,6,9)",pKaH1,1,,No details,O,Uncertain,R29,,,"pyridazine, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1539,Cn1ccc(=O)cn1,"InChI=1S/C5H6N2O/c1-7-3-2-5(8)4-6-7/h2-4H,1H3",pKaH1,1.02,20,"C=6x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyridazine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1539,Cn1ccc(=O)cn1,"InChI=1S/C5H6N2O/c1-7-3-2-5(8)4-6-7/h2-4H,1H3",pKaH1,1.1,,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,E17,,,"pyridazine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1540,Cn1ncccc1=O,"InChI=1S/C5H6N2O/c1-7-5(8)3-2-4-6-7/h2-4H,1H3",pKaH1,-2.1,20,"C=1.4x10-4, unstable in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1541,Cn1ccc(=S)cn1,"InChI=1S/C5H6N2S/c1-7-3-2-5(8)4-6-7/h2-4H,1H3",pKaH1,-0.83,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1542,Cn1ncccc1=S,"InChI=1S/C5H6N2S/c1-7-5(8)3-2-4-6-7/h2-4H,1H3",pKaH1,-2.95,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 2,3-dihydro-2-methyl-3-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1543,Oc1ccc(O)nn1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH1,-2.2,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1543,Oc1ccc(O)nn1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa1,5.71,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin1543,Oc1ccc(O)nn1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa2,~13,20,C=0.02,E3bg,Uncertain,A50,,,"pyridazine, 3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin1544,COc1ccc(OC)nn1,"InChI=1S/C6H8N2O2/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3",pKaH1,1.61,20,C=0.02,E3bg,Uncertain,A50,,,"pyridazine, 3,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1545,Cc1ccnnc1C,"InChI=1S/C6H8N2/c1-5-3-4-7-8-6(5)2/h3-4H,1-2H3",pKaH1,4.1,16,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1546,Cc1cnnc(C)c1,"InChI=1S/C6H8N2/c1-5-3-6(2)8-7-4-5/h3-4H,1-2H3",pKaH1,4.11,17.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1547,Cc1ccc(C)nn1,"InChI=1S/C6H8N2/c1-5-3-4-6(2)8-7-5/h3-4H,1-2H3",pKaH1,3.99,16.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1548,Cc1cnncc1C,"InChI=1S/C6H8N2/c1-5-3-7-8-4-6(5)2/h3-4H,1-2H3",pKaH1,4.13,16,"C=0.002, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1549,CCc1cccnn1,"InChI=1S/C6H8N2/c1-2-6-4-3-5-7-8-6/h3-5H,2H2,1H3",pKaH1,3.58,16.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1550,CCc1cc(C)nnc1C,"InChI=1S/C8H12N2/c1-4-8-5-6(2)9-10-7(8)3/h5H,4H2,1-3H3",pKaH1,4.73,17.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-ethyl-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1551,CCc1ccc(C)nn1,"InChI=1S/C7H10N2/c1-3-7-5-4-6(2)8-9-7/h4-5H,3H2,1-2H3",pKaH1,4.17,20,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1552,CCc1ccnnc1C,"InChI=1S/C7H10N2/c1-3-7-4-5-8-9-6(7)2/h4-5H,3H2,1-2H3",pKaH1,4.03,20.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1553,CCc1cnnc(C)c1,"InChI=1S/C7H10N2/c1-3-7-4-6(2)9-8-5-7/h4-5H,3H2,1-2H3",pKaH1,4.17,17,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-ethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1554,CCN1NC(C)=CC(C)=C1C,"InChI=1S/C9H16N2/c1-5-11-9(4)7(2)6-8(3)10-11/h6,10H,5H2,1-4H3",pKaH1,5.17,16.5,C=0.002,E3d,Uncertain,L29,,,"pyridazine, 1-ethyl-3,5,6-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1555,Oc1cccnn1,"InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)",pKaH1,-1.8,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"pyridazine, 3-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,,H2SO4 +perrin1555,Oc1cccnn1,"InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)",pKa1,10.5,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 3-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, +perrin1556,Oc1ccnnc1,"InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)",pKaH1,1.07,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"pyridazine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1556,Oc1ccnnc1,"InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)",pKa1,8.72,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1557,Sc1cccnn1,"InChI=1S/C4H4N2S/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)",pKaH1,-2.68,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1557,Sc1cccnn1,"InChI=1S/C4H4N2S/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)",pKa1,8.32,20,C=0.005,E3bg,Approximate,A29,,,"pyridazine, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1558,Sc1ccnnc1,"InChI=1S/C4H4N2S/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)",pKaH1,-0.75,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"pyridazine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1558,Sc1ccnnc1,"InChI=1S/C4H4N2S/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)",pKa1,6.55,20,C=0.001,E3bg,Approximate,A29,,,"pyridazine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1559,COc1cccnn1,"InChI=1S/C5H6N2O/c1-8-5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,2.48,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1560,COc1ccnnc1,"InChI=1S/C5H6N2O/c1-8-5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,3.66,20,C=0.02,E3bg,Approximate,A50,,,"pyridazine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1561,Cc1cccnn1,"InChI=1S/C5H6N2/c1-5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,3.46,16.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1562,Cc1ccnnc1,"InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,2.92,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyridazine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1562,Cc1ccnnc1,"InChI=1S/C5H6N2/c1-5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,3.53,16.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1563,CCCc1ccc(C)nn1,"InChI=1S/C8H12N2/c1-3-4-8-6-5-7(2)9-10-8/h5-6H,3-4H2,1-2H3",pKaH1,4.25,17.5,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-methyl-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1564,CSc1cccnn1,"InChI=1S/C5H6N2S/c1-8-5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,2.26,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyridazine, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1565,CSc1ccnnc1,"InChI=1S/C5H6N2S/c1-8-5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,3.24,20,C=0.005,E3bg,Approximate,A29,,,"pyridazine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1566,CCCCCc1cccnn1,"InChI=1S/C9H14N2/c1-2-3-4-6-9-7-5-8-10-11-9/h5,7-8H,2-4,6H2,1H3",pKaH1,3.7,19,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-n-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1567,CCCc1cccnn1,"InChI=1S/C7H10N2/c1-2-4-7-5-3-6-8-9-7/h3,5-6H,2,4H2,1H3",pKaH1,3.59,16.5,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1568,Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-3-5-9(6-4-8)17(15,16)14-10-2-1-7-12-13-10/h1-7H,11H2,(H,13,14)",pKa1,7.06,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridazine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,, +perrin1568,Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-3-5-9(6-4-8)17(15,16)14-10-2-1-7-12-13-10/h1-7H,11H2,(H,13,14)",pKb1,11.52,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridazine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1568,Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-3-5-9(6-4-8)17(15,16)14-10-2-1-7-12-13-10/h1-7H,11H2,(H,13,14)",pKb2,12.7,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyridazine, 3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1569,Cc1nnc(C)c(C)c1C,InChI=1S/C8H12N2/c1-5-6(2)8(4)10-9-7(5)3/h1-4H3,pKaH1,5.36,16.5,C=0.001,E3d,Uncertain,L29,,,"pyridazine, 3,4,5,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1570,Cc1cc(C)c(C)nn1,"InChI=1S/C7H10N2/c1-5-4-6(2)8-9-7(5)3/h4H,1-3H3",pKaH1,4.81,16,"C=0.003, no hydrolysis correction",E3d,Uncertain,L29,,,"pyridazine, 3,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1572,CN1C=C(O)C=C[NH2+]1.[Cl-],"InChI=1S/C5H8N2O.ClH/c1-7-4-5(8)2-3-6-7;/h2-4,6,8H,1H3;1H",pKaH1,1.71,20,C=0.01,E3bg,Uncertain,M29,,,4-Hydroxy-2-methylpyridazinium chloride,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1573,CN1NC=CC=C1S,"InChI=1S/C5H8N2S/c1-7-5(8)3-2-4-6-7/h2-4,6,8H,1H3",pKaH1,-2.95,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,N(2)-Methyl-3-mercaptopyridazine,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1574,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH1,1.23,20,C=0.07,E3bg,Uncertain,A39,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1574,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH1,1.31,,No details,E3b,Uncertain,B76,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1574,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH2,-6.3,20,In aq. H2SO4 solutions,O6,Uncertain,A52,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1575,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,3.45,20,C=0.1,E3bg,Approximate,A39,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1576,Nc1ccncn1,"InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,5.69,20,C=0.005,E3bg,Approximate,A39,,,"pyrimidine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1577,Nc1cncnc1,"InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2",pKaH1,2.51,25,C=0.1,E3bg,Approximate,W27,,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1577,Nc1cncnc1,"InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2",pKaH1,2.53,40,C=0.1,E3bg,Approximate,W27,,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1577,Nc1cncnc1,"InChI=1S/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2",pKaH1,2.83,20,No details,,Uncertain,A39,,,"pyrimidine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1578,Cc1ncc(CN)c(N)n1,"InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)",pKaH1,7.1,,No details,,Uncertain,K56,,,"pyrimidine, 4-amino-5-aminomethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1578,Cc1ncc(CN)c(N)n1,"InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)",pKaH2,4,,No details,,Uncertain,K56,,,"pyrimidine, 4-amino-5-aminomethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1579,Nc1ncc(Br)cn1,"InChI=1S/C4H4BrN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)",pKaH1,1.95,20,C=1.7x10-4,O6,Approximate,B118,,,"pyrimidine, 2-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1580,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,"InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)",pKaH1,3.05,25,C=0.004,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin1580,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,"InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)",pKa1,4.48,25,C=0.004,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,Room, +perrin1581,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)",pKaH1,9.85,25,C=0.005,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin1581,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)",pKaH1,9.77,25,C=0.005,O5,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin1582,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)",pKaH1,3.6,25,C=0.002,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin1582,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)",pKa1,7.33,25,C=0.002,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-4-carboxy-6-carboxymethylamino-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,Room, +perrin1583,CC(=Nc1ncncc1N)C(=O)O,"InChI=1S/C7H8N4O2/c1-4(7(12)13)11-6-5(8)2-9-3-10-6/h2-3H,8H2,1H3,(H,12,13)",pKaH1,3.04,20,No details,,Uncertain,A25,,,"pyrimidine, 5-amino-4-(1-carboxyethylidene)imino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1583,CC(=Nc1ncncc1N)C(=O)O,"InChI=1S/C7H8N4O2/c1-4(7(12)13)11-6-5(8)2-9-3-10-6/h2-3H,8H2,1H3,(H,12,13)",pKa1,7.1,20,No details,,Uncertain,A25,,,"pyrimidine, 5-amino-4-(1-carboxyethylidene)imino-",['manual_no_smiles'],1,,perrin,,A,, +perrin1584,Nc1ncncc1NCC(=O)O,"InChI=1S/C6H8N4O2/c7-6-4(1-8-3-10-6)9-2-5(11)12/h1,3,9H,2H2,(H,11,12)(H2,7,8,10)",pKaH1,2.99,20,C=0.01,E3bg,Approximate,A32,,,"pyrimidine, 4-amino-5-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1584,Nc1ncncc1NCC(=O)O,"InChI=1S/C6H8N4O2/c7-6-4(1-8-3-10-6)9-2-5(11)12/h1,3,9H,2H2,(H,11,12)(H2,7,8,10)",pKa1,6.7,20,C=0.01,E3bg,Approximate,A32,,,"pyrimidine, 4-amino-5-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1585,Nc1cncnc1NCC(=O)O,"InChI=1S/C6H8N4O2/c7-4-1-8-3-10-6(4)9-2-5(11)12/h1,3H,2,7H2,(H,11,12)(H,8,9,10)",pKaH1,2.9,20,"C=0.03, pk1 uncert. because of tendency to ring-closure",E3bg,Uncertain,A19,,,"pyrimidine, 5-amino-4-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1585,Nc1cncnc1NCC(=O)O,"InChI=1S/C6H8N4O2/c7-4-1-8-3-10-6(4)9-2-5(11)12/h1,3H,2,7H2,(H,11,12)(H,8,9,10)",pKa1,6.59,20,C=0.03,E3bg,Approximate,A19,,,"pyrimidine, 5-amino-4-carboxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1586,Nc1cc(Cl)ncn1,"InChI=1S/C4H4ClN3/c5-3-1-4(6)8-2-7-3/h1-2H,(H2,6,7,8)",pKaH1,2.1,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1587,Cc1cc(N)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C11H11ClN4/c1-7-6-10(13)16-11(14-7)15-9-4-2-8(12)3-5-9/h2-6H,1H3,(H3,13,14,15,16)",pKaH1,6.6,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 4-amino-2-(4-chloroanilino)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1588,CNc1nc(N)cc(Cl)n1,"InChI=1S/C5H7ClN4/c1-8-5-9-3(6)2-4(7)10-5/h2H,1H3,(H3,7,8,9,10)",pKaH1,3.79,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 4-amino-6-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1589,Cn1c(N)nc(Cl)cc1=N,"InChI=1S/C5H7ClN4/c1-10-4(7)2-3(6)9-5(10)8/h2,7H,1H3,(H2,8,9)",pKaH1,9.87,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2-amino-4-chloro-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1590,CCOC(=O)CNc1nc(Cl)ncc1N,"InChI=1S/C8H11ClN4O2/c1-2-15-6(14)4-11-7-5(10)3-12-8(9)13-7/h3H,2,4,10H2,1H3,(H,11,12,13)",pKaH1,2.61,20,C=0.0025,E3bg,Approximate,C34,,,"pyrimidine, 5-amino-2-chloro-4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1590,CCOC(=O)CNc1nc(Cl)ncc1N,"InChI=1S/C8H11ClN4O2/c1-2-15-6(14)4-11-7-5(10)3-12-8(9)13-7/h3H,2,4,10H2,1H3,(H,11,12,13)",pKaH1,2.57,20,In aq. HCl solutions,O6,Approximate,C34,,,"pyrimidine, 5-amino-2-chloro-4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin1591,CCN(CC)CCNc1nc(N)nc(C)c1C,"InChI=1S/C12H23N5/c1-5-17(6-2)8-7-14-11-9(3)10(4)15-12(13)16-11/h5-8H2,1-4H3,(H3,13,14,15,16)",pKaH1,9.7,25,I variable,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1591,CCN(CC)CCNc1nc(N)nc(C)c1C,"InChI=1S/C12H23N5/c1-5-17(6-2)8-7-14-11-9(3)10(4)15-12(13)16-11/h5-8H2,1-4H3,(H3,13,14,15,16)",pKaH2,7.9,25,I variable,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1592,CCN(CC)CCNc1cc(C)nc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH1,9.55,25,I~0.01,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1592,CCN(CC)CCNc1cc(C)nc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH2,7.5,25,I~0.01,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1592,CCN(CC)CCNc1cc(C)nc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-10-8-9(3)14-11(12)15-10/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH2,7.7,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2-amino-4-diethylaminoethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1593,CCN(CC)CCNc1nc(C)cc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH1,9.8,25,I~0.01,E3bg,Uncertain,G11,,,"pyrimidine, 4-amino-2-diethylaminoethylamino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1593,CCN(CC)CCNc1nc(C)cc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH2,6.85,25,I~0.01,E3bg,Uncertain,G11,,,"pyrimidine, 4-amino-2-diethylaminoethylamino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1593,CCN(CC)CCNc1nc(C)cc(N)n1,"InChI=1S/C11H21N5/c1-4-16(5-2)7-6-13-11-14-9(3)8-10(12)15-11/h8H,4-7H2,1-3H3,(H3,12,13,14,15)",pKaH2,7.1,25,I variable,O5,Uncertain,G11,,,"pyrimidine, 4-amino-2-diethylaminoethylamino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1594,Cc1cn(C)c(=O)nc1N,"InChI=1S/C6H9N3O/c1-4-3-9(2)6(10)8-5(4)7/h3H,1-2H3,(H2,7,8,10)",pKaH1,4.69,not_stated,In 0.025M acetate buffers,O5,Uncertain,F32,,,"pyrimidine, 4-amino-1,2-dihydro-1,5-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1595,Cn1ccc(=N)nc1N,"InChI=1S/C5H8N4/c1-9-3-2-4(6)8-5(9)7/h2-3H,1H3,(H3,6,7,8)",pKaH1,12.9,10.5,C=7x10-5,O7,Uncertain,B124,,,"pyrimidine, 2-amino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1596,Cn1cnc(N)cc1=N,"InChI=1S/C5H8N4/c1-9-3-8-4(6)2-5(9)7/h2-3,7H,6H2,1H3",pKaH1,11.94,20,"C=0.01, as hydrochloride",E3bg,Approximate,B122,,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1597,Cn1cnc(=N)c(N)c1,"InChI=1S/C5H8N4/c1-9-2-4(6)5(7)8-3-9/h2-3,7H,6H2,1H3",pKaH1,>=12.43,20,C=0.05,E3bg,Uncertain,B124,,,"pyrimidine, 5-amino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1598,CSc1cc(=N)nc(N)n1C,"InChI=1S/C6H10N4S/c1-10-5(11-2)3-4(7)9-6(10)8/h3H,1-2H3,(H3,7,8,9)",pKaH1,>=11.9,20,C=0.1,E3bg,Uncertain,B124,,,"pyrimidine, 2-amino-1,4-dihydro-4-imino-1-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1599,CSc1cc(=N)n(C)c(N)n1,"InChI=1S/C6H10N4S/c1-10-4(7)3-5(11-2)9-6(10)8/h3,7H,1-2H3,(H2,8,9)",pKaH1,>=11.2,20,C=0.02,E3bg,Uncertain,B124,,,"pyrimidine, 2-amino-3,4-dihydro-4-imino-3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1600,CSc1nc(=N)c(N)cn1C,"InChI=1S/C6H10N4S/c1-10-3-4(7)5(8)9-6(10)11-2/h3,8H,7H2,1-2H3",pKaH1,>=12.53,20,C=0.05,E3bg,Uncertain,B124,,,"pyrimidine, 5-amino-1,4-dihydro-4-imino-1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1601,Cn1cc([N+](=O)[O-])c(N)nc1=O,"InChI=1S/C5H6N4O3/c1-8-2-3(9(11)12)4(6)7-5(8)10/h2H,1H3,(H2,6,7,10)",pKaH1,1.35,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1601,Cn1cc([N+](=O)[O-])c(N)nc1=O,"InChI=1S/C5H6N4O3/c1-8-2-3(9(11)12)4(6)7-5(8)10/h2H,1H3,(H2,6,7,10)",pKa1,10.55,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1602,Cn1ccc(N)nc1=O,"InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)",pKaH1,4.57,,No details,,Uncertain,K12,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1602,Cn1ccc(N)nc1=O,"InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)",pKaH1,4.48,not_stated,In 0.025M acetate buffers,O5,Uncertain,F30,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1603,Cn1cnc(N)cc1=O,"InChI=1S/C5H7N3O/c1-8-3-7-4(6)2-5(8)9/h2-3H,6H2,1H3",pKaH1,0.98,20,,E3bg,Uncertain,B117,,,"pyrimidine, 4-amino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1604,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.4,25,"I=0.1, ""mixed"" constant",O5,Uncertain,B109,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1605,Cn1c(N)ccnc1=S,"InChI=1S/C5H7N3S/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,0,20,In aq. H2SO4 solutions,O5,Uncertain,B117,,,"pyrimidine, 6-amino-1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1605,Cn1c(N)ccnc1=S,"InChI=1S/C5H7N3S/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKa1,9.88,20,In aq. H2SO4 solutions,O5,Approximate,B117,,,"pyrimidine, 6-amino-1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,,H2SO4 +perrin1606,Cc1cc(C)nc(N)n1,"InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,4.82,20,C=0.006,E3bg,Approximate,A39,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1606,Cc1cc(C)nc(N)n1,"InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,4.95,25,I=0.005,E3bg,Uncertain,G2,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1606,Cc1cc(C)nc(N)n1,"InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,5,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1607,CN(C)c1ccnc(N)n1,"InChI=1S/C6H10N4/c1-10(2)5-3-4-8-6(7)9-5/h3-4H,1-2H3,(H2,7,8,9)",pKaH1,7.94,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 2-amino-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1608,CCOC(=O)CNc1nc(N(C)C)nc(C(=O)OCC)c1N,"InChI=1S/C13H21N5O4/c1-5-21-8(19)7-15-11-9(14)10(12(20)22-6-2)16-13(17-11)18(3)4/h5-7,14H2,1-4H3,(H,15,16,17)",pKaH1,6.12,25,C=0.001,E3bg,Uncertain,C26,,,"pyrimidine, 5-amino-2-dimethylamino-4-ethoxycarbonyl-6-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin1609,Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1,"InChI=1S/C16H13N3/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H,(H2,17,18,19)",pKaH1,3.74,20,In formate and acetate buffers,O5,Approximate,B115,,,"pyrimidine, 2-amino-4,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1610,CCOC(=O)CNc1nc(OCC)nc(C(=O)OCC)c1N,"InChI=1S/C13H20N4O5/c1-4-20-8(18)7-15-11-9(14)10(12(19)21-5-2)16-13(17-11)22-6-3/h4-7,14H2,1-3H3,(H,15,16,17)",pKaH1,4.58,25,C=0.001,E3bg,Uncertain,C36,,,"pyrimidine, 5-amino-2-ethoxy-4-ethoxycarbonyl-6-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin1611,Nc1nc(O)ncc1F,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKaH1,2.9,not_stated,In aq. HCl solutions,O5,Uncertain,W17,," For pKs of hydroxyderivatives of 2- and 4-aminopyrimidines in 50% ethanol, see ref. D18","pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin1612,Nc1nccc(O)n1,"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKaH1,3.96,20,"C=0.08, as hydrochloride",O5,Approximate,B124,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1612,Nc1nccc(O)n1,"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKa1,9.63,20,"C=0.08, as hydrochloride",O5,Approximate,B124,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1612,Nc1nccc(O)n1,"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKaH1,3.91,25,"C=0.08, as hydrochloride",E3bh,Approximate,L25,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1612,Nc1nccc(O)n1,"InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKa1,9.54,25,"C=0.08, as hydrochloride",E3bh,Approximate,L25,,,"pyrimidine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.38,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.2,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.6,25,Concentration not stated,E3bh,Uncertain,L25,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.16,25,Concentration not stated,E3bh,Uncertain,L25,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1613,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.57,not_stated,Acetate buffers,O5,Uncertain,W17,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1614,Nc1cc(O)ncn1,"InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)",pKaH1,1.36,20,C=0.05,E3bg,Uncertain,B117,,,"pyrimidine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1614,Nc1cc(O)ncn1,"InChI=1S/C4H5N3O/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)",pKa1,10.08,20,C=0.01,E3bg,Approximate,B117,,,"pyrimidine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1615,Nc1ncncc1NC(=O)CO,"InChI=1S/C6H8N4O2/c7-6-4(1-8-3-9-6)10-5(12)2-11/h1,3,11H,2H2,(H,10,12)(H2,7,8,9)",pKaH1,~6,,No details,,Uncertain,A19,,,"pyrimidine, 4-amino-5-hydroxyacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1616,Cc1cnc(O)nc1N,"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",pKaH1,4.6,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1616,Cc1cnc(O)nc1N,"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",pKa1,12.4,not_stated,"0.025M acetate buffers (K1), NaOH (K2)","O5, O7",Uncertain,S43,,,"pyrimidine, 4-amino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1617,CNc1nc(N)cc(O)n1,"InChI=1S/C5H8N4O/c1-7-5-8-3(6)2-4(10)9-5/h2H,1H3,(H4,6,7,8,9,10)",pKaH1,3.2,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-amino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1617,CNc1nc(N)cc(O)n1,"InChI=1S/C5H8N4O/c1-7-5-8-3(6)2-4(10)9-5/h2H,1H3,(H4,6,7,8,9,10)",pKa1,11.06,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-amino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1618,Nc1nc(O)ncc1[N+](=O)[O-],"InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)",pKaH1,<3,20,C=0.001,E3bg,Uncertain,B114,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1618,Nc1nc(O)ncc1[N+](=O)[O-],"InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)",pKa1,7.4,20,C=0.001,E3bg,Approximate,B114,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1619,NC1=NC(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1[N+](=O)[O-],"InChI=1S/C9H14N4O7/c10-7-3(13(18)19)1-12(9(17)11-7)8-6(16)5(15)4(2-14)20-8/h1,4-6,8-9,14-17H,2H2,(H2,10,11)/t4-,5-,6-,8-,9?/m1/s1",pKaH1,1.1,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-1-β-D-ribofuranosyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1619,NC1=NC(O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=C1[N+](=O)[O-],"InChI=1S/C9H14N4O7/c10-7-3(13(18)19)1-12(9(17)11-7)8-6(16)5(15)4(2-14)20-8/h1,4-6,8-9,14-17H,2H2,(H2,10,11)/t4-,5-,6-,8-,9?/m1/s1",pKa1,9.12,not_stated,,"O6, O5",Uncertain,F31,,,"pyrimidine, 4-amino-2-hydroxy-5-nitro-1-β-D-ribofuranosyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin1620,Nc1ccnc(S)n1,"InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,3.29,20,C=0.01,E3bg,Approximate,B114,,,"pyrimidine, 4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1620,Nc1ccnc(S)n1,"InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,10.66,20,C=0.01,E3bg,Approximate,B114,,,"pyrimidine, 4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1621,COc1nccc(N)n1,"InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.3,not_stated,0.025M acetate buffers,O5,Uncertain,S43,,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1622,COc1cc(N)ncn1,"InChI=1S/C5H7N3O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,4,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1623,Cc1ccnc(N)n1,"InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,4.11,20,C=0.017,E3bg,Approximate,A39,,,"pyrimidine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1623,Cc1ccnc(N)n1,"InChI=1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,4.16,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1624,Cc1cc(N)ncn1,"InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,6.16,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1625,Cc1ncncc1N,"InChI=1S/C5H7N3/c1-4-5(6)2-7-3-8-4/h2-3H,6H2,1H3",pKaH1,3.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 5-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1626,CNc1nccc(N)n1,"InChI=1S/C5H8N4/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H3,6,7,8,9)",pKaH1,7.53,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 4-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1627,CNc1cc(N)ncn1,"InChI=1S/C5H8N4/c1-7-5-2-4(6)8-3-9-5/h2-3H,1H3,(H3,6,7,8,9)",pKaH1,6.3,20,C=0.005,E3bg,Approximate,B122,,,"pyrimidine, 4-amino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1628,CNc1ncnc(N)c1[N+](=O)[O-],"InChI=1S/C5H7N5O2/c1-7-5-3(10(11)12)4(6)8-2-9-5/h2H,1H3,(H3,6,7,8,9)",pKaH1,2.73,20,C=2.5x10-5,O5,Approximate,B122,,,"pyrimidine, 4-amino-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1629,Nc1ncc([N+](=O)[O-])cn1,"InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)",pKaH1,0.35,20,,O6,Approximate,B118,,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1630,Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1,"InChI=1S/C10H11N5O2S/c11-7-1-3-8(4-2-7)18(16,17)15-10-13-6-5-9(12)14-10/h1-6H,11H2,(H3,12,13,14,15)",pKb,10.87,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1630,Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1,"InChI=1S/C10H11N5O2S/c11-7-1-3-8(4-2-7)18(16,17)15-10-13-6-5-9(12)14-10/h1-6H,11H2,(H3,12,13,14,15)",pKaH2,9.44,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-amino-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1631,NC1=NCCCN1,"InChI=1S/C4H9N3/c5-4-6-2-1-3-7-4/h1-3H2,(H3,5,6,7)",pKaH1,14.11,20,"C=8x10-4, as sulphate, aq. KOH solutions +fBH+ taken equal to f+/-(KOH), neutral molecule unstable",O7,Uncertain,E30,,,"pyrimidine, 2-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,KOH +perrin1632,Nc1ncncc1NC(=O)C(F)(F)F,"InChI=1S/C6H5F3N4O/c7-6(8,9)5(14)13-3-1-11-2-12-4(3)10/h1-2H,(H,13,14)(H2,10,11,12)",pKaH1,3.91,20,C=0.005,E3bg,Approximate,A25,,,"pyrimidine, 4-amino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1633,c1ccc(CC2=NCCCN2)cc1,"InChI=1S/C11H14N2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h1-3,5-6H,4,7-9H2,(H,12,13)",pKaH1,13.01,20,"C=4x10-4, fBH+ taken equal f+/-(KOH)",O7,Uncertain,E30,,,"pyrimidine, 2-benzyl-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,KOH +perrin1634,CN(C)c1cc(N(C)C)ncn1,"InChI=1S/C8H14N4/c1-11(2)7-5-8(12(3)4)10-6-9-7/h5-6H,1-4H3",pKaH1,6.34,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1635,CNc1cncnc1NC,"InChI=1S/C6H10N4/c1-7-5-3-9-4-10-6(5)8-2/h3-4,7H,1-2H3,(H,8,9,10)",pKaH1,6.77,20,C=0.005,E3bg,Approximate,A25,,,"pyrimidine, 4,5-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1636,CNc1cc(NC)ncn1,"InChI=1S/C6H10N4/c1-7-5-3-6(8-2)10-4-9-5/h3-4H,1-2H3,(H2,7,8,9,10)",pKaH1,6.32,20,C=0.05,E3bg,Approximate,B117,,,"pyrimidine, 4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1637,Cn1cc(Br)c(O)nc1=O,"InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)",pKaH1,-6.6,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1637,Cn1cc(Br)c(O)nc1=O,"InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)",pKa1,7.84,24,In aq. H2SO4 solutions,E3bg,Approximate,K6,,,"pyrimidine, 5-bromo-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1,H2SO4 +perrin1638,Cn1cc(Br)cnc1=N,"InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,9.91,20,"C=5x10-5, rapid flow technique",O5,Approximate,B118,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1639,COc1nc(=O)n(C)cc1Br,"InChI=1S/C6H7BrN2O2/c1-9-3-4(7)5(11-2)8-6(9)10/h3H,1-2H3",pKaH1,-3.32,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-1,2-dihydro-4-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1640,CNC1N=CC(Br)=CN1C,"InChI=1S/C6H10BrN3/c1-8-6-9-3-5(7)4-10(6)2/h3-4,6,8H,1-2H3",pKaH1,10.65,20,,E3bg,Approximate,B118,,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1641,Oc1ncc(Br)c(O)n1,"InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKaH1,-7.25,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1641,Oc1ncc(Br)c(O)n1,"InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,7.83,24,In aq. H2SO4 solutions,E3bg,Approximate,K6,,,"pyrimidine, 5-bromo-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1,H2SO4 +perrin1642,CNc1ncc(Br)cn1,"InChI=1S/C5H6BrN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.09,20,C=1.6x10-4,O6,Approximate,B118,,,"pyrimidine, 5-bromo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1643,Cn1cc(Br)c(=O)n(C)c1=O,"InChI=1S/C6H7BrN2O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,1-2H3",pKaH1,-6.44,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 5-bromo-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1644,CCCCNc1ncccn1,"InChI=1S/C8H13N3/c1-2-3-5-9-8-10-6-4-7-11-8/h4,6-7H,2-3,5H2,1H3,(H,9,10,11)",pKaH1,4.14,20,C=0.002,E3bg,Approximate,B118,,,"pyrimidine, 2-n-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1645,CCCCNc1ccnc(O)n1,"InChI=1S/C8H13N3O/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)",pKaH1,4.67,20,C=0.005,E3bg,Approximate,B114,,,"pyrimidine, 4-butylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1645,CCCCNc1ccnc(O)n1,"InChI=1S/C8H13N3O/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)",pKaH2,> 13,20,C=0.02,E3bg,Uncertain,B114,,,"pyrimidine, 4-butylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1646,CCCCNc1ccnc(S)n1,"InChI=1S/C8H13N3S/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)",pKaH1,3.2,20,C=0.005,E3bg,Uncertain,B114,,,"pyrimidine, 4-butylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1646,CCCCNc1ccnc(S)n1,"InChI=1S/C8H13N3S/c1-2-3-5-9-7-4-6-10-8(12)11-7/h4,6H,2-3,5H2,1H3,(H2,9,10,11,12)",pKa1,11.15,20,C=0.0025,E3bg,Approximate,B114,,,"pyrimidine, 4-butylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1647,CCCCn1cccnc1=N,"InChI=1S/C8H13N3/c1-2-3-6-11-7-4-5-10-8(11)9/h4-5,7,9H,2-3,6H2,1H3",pKaH1,10.91,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 1-n-butyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1648,O=C(O)c1ncccn1,"InChI=1S/C5H4N2O2/c8-5(9)4-6-2-1-3-7-4/h1-3H,(H,8,9)",pKaH1,-1.13,not_stated,C=10-4,O,Uncertain,M30,,,"pyrimidine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1648,O=C(O)c1ncccn1,"InChI=1S/C5H4N2O2/c8-5(9)4-6-2-1-3-7-4/h1-3H,(H,8,9)",pKa1,2.85,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"pyrimidine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1649,O=C(O)c1cc(O)ncn1,"InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)",pKaH1,2.8,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-carboxy-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1649,O=C(O)c1cc(O)ncn1,"InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)6-2-7-4/h1-2H,(H,9,10)(H,6,7,8)",pKa1,8.4,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-carboxy-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1650,Clc1ncccn1,InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H,pKaH1,<1,,No details,E3b,Uncertain,B76,,,"pyrimidine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1651,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH1,9.05,25,C=0.001,E3bg,Uncertain,G2,,,"pyrimidine, 2-(4-chloro)anilino-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1651,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH2,6.6,25,C=0.001,E3bg,Uncertain,G2,,,"pyrimidine, 2-(4-chloro)anilino-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1651,CCN(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-13(3)20-17(22-16)21-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH2,6.7,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2-(4-chloro)anilino-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1653,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH1,9.3,25,C=0.001,E3bg,Uncertain,G2,,,"pyrimidine, 4-(4-chloro)anilino-6-(2-diethylamino)ethylamino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1653,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH2,5.5,25,C=0.001,E3bg,Uncertain,G2,,,"pyrimidine, 4-(4-chloro)anilino-6-(2-diethylamino)ethylamino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1653,CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1,"InChI=1S/C17H24ClN5/c1-4-23(5-2)11-10-19-16-12-17(21-13(3)20-16)22-15-8-6-14(18)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,22)",pKaH2,5.35,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 4-(4-chloro)anilino-6-(2-diethylamino)ethylamino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1655,CNc1ccnc(Cl)n1,"InChI=1S/C5H6ClN3/c1-7-4-2-3-8-5(6)9-4/h2-3H,1H3,(H,7,8,9)",pKaH1,2.8,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2-chloro-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1656,CNc1nccc(Cl)n1,"InChI=1S/C5H6ClN3/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.59,20,C=0.02,E3bg,Approximate,B124,,,"pyrimidine, 4-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1657,CN(C)c1cc(Cl)ncn1,"InChI=1S/C6H8ClN3/c1-10(2)6-3-5(7)8-4-9-6/h3-4H,1-2H3",pKaH1,2.42,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-chloro-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1658,CNc1cc(Cl)ncn1,"InChI=1S/C5H6ClN3/c1-7-5-2-4(6)8-3-9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.24,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1660,Nc1ccnc(N)n1,"InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)",pKaH1,7.23,20,C=0.006,E3bg,Approximate,A39,,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1661,Nc1cnc(N)nc1,"InChI=1S/C4H6N4/c5-3-1-7-4(6)8-2-3/h1-2H,5H2,(H2,6,7,8)",pKaH1,3.93,20,C=8x10-4,O5,Approximate,B118,,,"pyrimidine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1661,Nc1cnc(N)nc1,"InChI=1S/C4H6N4/c5-3-1-7-4(6)8-2-3/h1-2H,5H2,(H2,6,7,8)",pKaH2,0.99,20,C=8x10-4,O6,Approximate,B118,,,"pyrimidine, 2,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20 (assumed), +perrin1662,Nc1cncnc1N,"InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)",pKaH1,6,20,C=0.01,E3bg,Approximate,A19,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1662,Nc1cncnc1N,"InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)",pKaH2,<0,20,C=1.0,E3bg,Uncertain,A19,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1663,Nc1cc(N)ncn1,"InChI=1S/C4H6N4/c5-3-1-4(6)8-2-7-3/h1-2H,(H4,5,6,7,8)",pKaH1,5.99,20,C=0.002,E3bg,Approximate,B117,,,"pyrimidine, 4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1664,Nc1ncnc(N)c1Br,"InChI=1S/C4H5BrN4/c5-2-3(6)8-1-9-4(2)7/h1H,(H4,6,7,8,9)",pKaH1,4.2,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4,6-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1665,Nc1cc(Cl)nc(N)n1,"InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)",pKaH1,3.55,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1666,Nc1cnc(Cl)nc1N,"InChI=1S/C4H5ClN4/c5-4-8-1-2(6)3(7)9-4/h1H,6H2,(H2,7,8,9)",pKaH1,2.63,20,C=0.02,E3bg,Approximate,C34,,,"pyrimidine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1667,CCOC(=O)c1nc(Cl)nc(N)c1N,"InChI=1S/C7H9ClN4O2/c1-2-14-6(13)4-3(9)5(10)12-7(8)11-4/h2,9H2,1H3,(H2,10,11,12)",pKaH1,1.27,25,,O5,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-chloro-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin1668,Cn1c(N)cc(=N)nc1N,"InChI=1S/C5H9N5/c1-10-4(7)2-3(6)9-5(10)8/h2H,7H2,1H3,(H3,6,8,9)",pKaH1,>12.65,20,C=0.025,E3bg,Uncertain,B124,,,"pyrimidine, 2,4-diamino-3,6-dihydro-6-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1669,Cn1cnc(N)c(N)c1=O,"InChI=1S/C5H8N4O/c1-9-2-8-4(7)3(6)5(9)10/h2H,6-7H2,1H3",pKaH1,3.42,20,C=0.02,E3bg,Approximate,B117,,,"pyrimidine, 4,5-diamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1670,Nc1nc(O)c(N)c(O)n1,"InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)",pKaH1,3.6,,Substance precipitated in acid solutions,E3bg,Approximate,H49,,,"pyrimidine, 2,5-diamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1670,Nc1nc(O)c(N)c(O)n1,"InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)",pKa1,8.9,,Substance precipitated in acid solutions,E3bg,Approximate,H49,,,"pyrimidine, 2,5-diamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1671,CCOC(=O)c1nc(N(C)C)nc(N)c1N,"InChI=1S/C9H15N5O2/c1-4-16-8(15)6-5(10)7(11)13-9(12-6)14(2)3/h4,10H2,1-3H3,(H2,11,12,13)",pKaH1,6.47,25,In aq. H2SO4 solutions,E3bg,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-dimethylamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 +perrin1671,CCOC(=O)c1nc(N(C)C)nc(N)c1N,"InChI=1S/C9H15N5O2/c1-4-16-8(15)6-5(10)7(11)13-9(12-6)14(2)3/h4,10H2,1-3H3,(H2,11,12,13)",pKaH2,-2.03,25,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-dimethylamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 +perrin1672,CCOC(=O)c1nc(O)nc(N)c1N,"InChI=1S/C7H10N4O3/c1-2-14-6(12)4-3(8)5(9)11-7(13)10-4/h2,8H2,1H3,(H3,9,10,11,13)",pKaH1,3.22,25,In aq. H2SO4 solutions,O5,Uncertain,C36,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 +perrin1672,CCOC(=O)c1nc(O)nc(N)c1N,"InChI=1S/C7H10N4O3/c1-2-14-6(12)4-3(8)5(9)11-7(13)10-4/h2,8H2,1H3,(H3,9,10,11,13)",pKaH2,-3.21,25,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 +perrin1673,CCOC(=O)c1nc(S)nc(N)c1N,"InChI=1S/C7H10N4O2S/c1-2-13-6(12)4-3(8)5(9)11-7(14)10-4/h2,8H2,1H3,(H3,9,10,11,14)",pKaH1,2.11,25,,O5,Uncertain,C36,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin1674,CCOC(=O)c1nc(OCC)nc(N)c1N,"InChI=1S/C9H14N4O3/c1-3-15-8(14)6-5(10)7(11)13-9(12-6)16-4-2/h3-4,10H2,1-2H3,(H2,11,12,13)",pKaH1,4.6,25,In aq. H2SO4 solutions,E3bg,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-ethoxy-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 +perrin1674,CCOC(=O)c1nc(OCC)nc(N)c1N,"InChI=1S/C9H14N4O3/c1-3-15-8(14)6-5(10)7(11)13-9(12-6)16-4-2/h3-4,10H2,1-2H3,(H2,11,12,13)",pKaH2,-3.06,25,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pyrimidine, 4,5-diamino-2-ethoxy-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 +perrin1675,Nc1nc(N)c(NC=O)c(O)n1,"InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,(H,8,11)(H5,6,7,9,10,12)",pKaH1,2.5,,No details,,Uncertain,P41,,,"pyrimidine, 2,6-diamino-5-formylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1675,Nc1nc(N)c(NC=O)c(O)n1,"InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,(H,8,11)(H5,6,7,9,10,12)",pKa1,9.9,,No details,,Uncertain,P41,,,"pyrimidine, 2,6-diamino-5-formylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1676,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,3.3,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1676,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.81,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1676,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,4.2,,C=0.01,,,H49,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1676,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.2,,C=0.01,,,H49,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1677,Nc1cnc(O)nc1N,"InChI=1S/C4H6N4O/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)",pKaH1,4.34,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1677,Nc1cnc(O)nc1N,"InChI=1S/C4H6N4O/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)",pKa1,11.48,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1678,Nc1ncnc(O)c1N,"InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKaH2,1.28,20,C=0.01,E3bg,Uncertain,M28,,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1678,Nc1ncnc(O)c1N,"InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKaH1,3.54,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1678,Nc1ncnc(O)c1N,"InChI=1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKa1,9.89,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1679,Nc1cc(N)nc(O)n1,"InChI=1S/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,6.47,20,C=0.0025,E3bg,Approximate,B115,,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1679,Nc1cc(N)nc(O)n1,"InChI=1S/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKa1,11.98,20,C=5x10-5,O6,Uncertain,B115,,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1680,Cc1c(N)nc(N)nc1O,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)",pKaH1,3.58,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1680,Cc1c(N)nc(N)nc1O,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)",pKa1,11.1,20,C=0.01,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1681,CNc1nc(N)c(N)c(O)n1,"InChI=1S/C5H9N5O/c1-8-5-9-3(7)2(6)4(11)10-5/h6H2,1H3,(H4,7,8,9,10,11)",pKaH1,5.42,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4,5-diamino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1681,CNc1nc(N)c(N)c(O)n1,"InChI=1S/C5H9N5O/c1-8-5-9-3(7)2(6)4(11)10-5/h6H2,1H3,(H4,7,8,9,10,11)",pKa1,10.66,20,"C=0.005 (K1), 0.01 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4,5-diamino-6-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1682,Nc1cnc(S)nc1N,"InChI=1S/C4H6N4S/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)",pKaH1,2.93,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1682,Nc1cnc(S)nc1N,"InChI=1S/C4H6N4S/c5-2-1-7-4(9)8-3(2)6/h1H,5H2,(H3,6,7,8,9)",pKa1,10.42,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 4,5-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1683,Cc1cc(N)nc(N)n1,"InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.7,25,I=0.005,E3bg,Uncertain,G2,,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1683,Cc1cc(N)nc(N)n1,"InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.6,25,I variable,O5,Uncertain,G2,,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1684,CNc1ncnc(N)c1N,"InChI=1S/C5H9N5/c1-8-5-3(6)4(7)9-2-10-5/h2H,6H2,1H3,(H3,7,8,9,10)",pKaH1,5.9,20,C=0.01,E3bg,Approximate,B122,,,"pyrimidine, 4,5-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1685,CSc1cc(N)nc(N)n1,"InChI=1S/C5H8N4S/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H4,6,7,8,9)",pKaH1,5.44,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 2,4-diamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1686,CSc1ncc(N)c(N)n1,"InChI=1S/C5H8N4S/c1-10-5-8-2-3(6)4(7)9-5/h2H,6H2,1H3,(H2,7,8,9)",pKaH1,5.03,20,C=0.005,E3bg,Approximate,B124,,,"pyrimidine, 4,5-diamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1687,CCOC(OCC)c1cc(O)ncn1,"InChI=1S/C9H14N2O3/c1-3-13-9(14-4-2)7-5-8(12)11-6-10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)",pKaH1,1.5,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-diethoxymethyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1687,CCOC(OCC)c1cc(O)ncn1,"InChI=1S/C9H14N2O3/c1-3-13-9(14-4-2)7-5-8(12)11-6-10-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)",pKa1,7.8,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,C33,,,"pyrimidine, 4-diethoxymethyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1688,CSc1nc(C)cc(=O)n1C,"InChI=1S/C7H10N2OS/c1-5-4-6(10)9(2)7(8-5)11-3/h4H,1-3H3",pKaH1,0.9,not_stated,In aq. HCl solutions,O5,Uncertain,S44,,,"pyrimidine, 1,6-dihydro-1,4-dimethyl-2-methylthio-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin1689,Cc1ccn(C)c(=O)n1,"InChI=1S/C6H8N2O/c1-5-3-4-8(2)6(9)7-5/h3-4H,1-2H3",pKaH1,2,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 1,2-dihydro-1,4-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1690,Cn1ccc(O)nc1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.71,25,In glycine buffers,E3bh,Approximate,L25,,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1690,Cn1ccc(O)nc1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKaH1,-3.4,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1690,Cn1ccc(O)nc1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.75,not_stated,In glycine buffers,O5,Uncertain,S43,,,"pyrimidine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1691,COc1nc(=N)ccn1C,"InChI=1S/C6H9N3O/c1-9-4-3-5(7)8-6(9)10-2/h3-4,7H,1-2H3",pKaH1,>12,20,"C=0.005, as hydroiodide, neutral molecule unstable",E3bg,Uncertain,B115,,,"pyrimidine, 1,4-dihydro-4-imino-2-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1692,Cn1cccnc1=N,"InChI=1S/C5H7N3/c1-8-4-2-3-7-5(8)6/h2-4,6H,1H3",pKaH1,10.71,20,"C=0.02, neutral molecule unstable in solution",E3bg,Uncertain,B121,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1693,Cn1ccc(=N)nc1,"InChI=1S/C5H7N3/c1-8-3-2-5(6)7-4-8/h2-4,6H,1H3",pKaH1,12.18,20,"C=0.02, neutral molecule unstable in solution",E3bg,Uncertain,B121,,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1694,CNc1nc(=N)ccn1C,"InChI=1S/C6H10N4/c1-8-6-9-5(7)3-4-10(6)2/h3-4H,1-2H3,(H2,7,8,9)",pKaH1,14,20,C=3x10-5,O7,Uncertain,B124,,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1695,CSc1nc(=N)ccn1C,"InChI=1S/C6H9N3S/c1-9-4-3-5(7)8-6(9)10-2/h3-4,7H,1-2H3",pKaH1,12.43,20,C=0.05,E3bg,Uncertain,B124,,,"pyrimidine, 1,4-dihydro-4-imino-1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1696,Cc1cc(C)n(C)c(=N)n1,"InChI=1S/C7H11N3/c1-5-4-6(2)10(3)7(8)9-5/h4,8H,1-3H3",pKaH1,11.52,20,,O5,Approximate,B118,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1697,COc1ccn(C)c(=O)n1,"InChI=1S/C6H8N2O2/c1-8-4-3-5(10-2)7-6(8)9/h3-4H,1-2H3",pKaH1,0.65,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 1,2-dihydro-4-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1698,CNc1ccn(C)c(=O)n1,"InChI=1S/C6H9N3O/c1-7-5-3-4-9(2)6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,4.47,,No details,,Uncertain,K12,,,"pyrimidine, 1,2-dihydro-1-methyl-4-methylamino-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1699,CNc1cc(=O)n(C)cn1,"InChI=1S/C6H9N3O/c1-7-5-3-6(10)9(2)4-8-5/h3-4,7H,1-2H3",pKaH1,<1,20,,E3bg,Uncertain,B117,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1700,Cn1cccnc1=O,"InChI=1S/C5H6N2O/c1-7-4-2-3-6-5(7)8/h2-4H,1H3",pKaH1,2.45,20,C=0.03,E3bg,Approximate,A50,,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1701,Cn1ccc(=O)nc1,"InChI=1S/C5H6N2O/c1-7-3-2-5(8)6-4-7/h2-4H,1H3",pKaH1,2.02,20,C=5x10-5,O6,Approximate,M29,,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1701,Cn1ccc(=O)nc1,"InChI=1S/C5H6N2O/c1-7-3-2-5(8)6-4-7/h2-4H,1H3",pKaH1,1.8,20,"C=0.05, molecule is unstable",E3bg,Uncertain,A50,,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1702,Cn1cnccc1=O,"InChI=1S/C5H6N2O/c1-7-4-6-3-2-5(7)8/h2-4H,1H3",pKaH1,1.79,20,C=0.03,E3bg,Approximate,A50,,,"pyrimidine, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1703,Cn1cccnc1=S,"InChI=1S/C5H6N2S/c1-7-4-2-3-6-5(7)8/h2-4H,1H3",pKaH1,1.66,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1704,Cn1ccc(=S)nc1,"InChI=1S/C5H6N2S/c1-7-3-2-5(8)6-4-7/h2-4H,1H3",pKaH1,1.16,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1705,Cn1cnccc1=S,"InChI=1S/C5H6N2S/c1-7-4-6-3-2-5(7)8/h2-4H,1H3",pKaH1,0.56,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1706,Cc1cc(C)n(C)c(=O)n1,"InChI=1S/C7H10N2O/c1-5-4-6(2)9(3)7(10)8-5/h4H,1-3H3",pKaH1,3.9,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 1,2-dihydro-1,4,6-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1707,Cc1cc(C)n(C)c(=S)n1,"InChI=1S/C7H10N2S/c1-5-4-6(2)9(3)7(10)8-5/h4H,1-3H3",pKaH1,3.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 1,2-dihydro-1,4,6-trimethyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1708,Oc1ccnc(O)n1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.45,25,,E3bh,Approximate,L25,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1708,Oc1ccnc(O)n1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKaH1,-3.38,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1708,Oc1ccnc(O)n1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.5,not_stated,In glycine buffers,O5,Uncertain,S43,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1708,Oc1ccnc(O)n1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa2,>13,not_stated,In glycine buffers,O,Uncertain,S43,,,"pyrimidine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1709,Oc1cncnc1O,"InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)",pKaH1,1.99,20,C=0.05,E3bg,Approximate,A50,,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1709,Oc1cncnc1O,"InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)",pKa1,7.52,20,C=0.02,E3bg,Approximate,A50,,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1709,Oc1cncnc1O,"InChI=1S/C4H4N2O2/c7-3-1-5-2-6-4(3)8/h1-2,7H,(H,5,6,8)",pKa2,11.69,20,C=0.02,E3bg,Uncertain,A50,,,"pyrimidine, 4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1710,Cc1cc(O)nc(O)n1,"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",pKaH1,~1.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1710,Cc1cc(O)nc(O)n1,"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",pKa1,9.8,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1711,Cc1cc(C)ncn1,"InChI=1S/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3",pKaH1,2.7,,No details,E3b,Uncertain,B77,,,"pyrimidine, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1712,CN(C)c1ncccn1,"InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3",pKaH1,3.93,20,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1713,CN(C)c1ccncn1,"InChI=1S/C6H9N3/c1-9(2)6-3-4-7-5-8-6/h3-5H,1-2H3",pKaH1,6.32,20,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1714,CN(C)c1ccn(C)c(=N)n1,"InChI=1S/C7H12N4/c1-10(2)6-4-5-11(3)7(8)9-6/h4-5,8H,1-3H3",pKaH1,13.69,20,"C=10-4, as hydrochloride, taking pK of 0.445M KOH as 13.68",O7,Approximate,B115,,,"pyrimidine, 4-dimethylamino-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,KOH +perrin1716,CN(C)c1cc(=O)n(C)cn1,"InChI=1S/C7H11N3O/c1-9(2)6-4-7(11)10(3)5-8-6/h4-5H,1-3H3",pKaH1,<1,20,,E3bg,Uncertain,B117,,,"pyrimidine, 4-dimethylamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1717,CN(C)c1nc(O)cc(O)n1,"InChI=1S/C6H9N3O2/c1-9(2)6-7-4(10)3-5(11)8-6/h3H,1-2H3,(H2,7,8,10,11)",pKaH1,1.45,20,C=2.5x10-4,O6,Approximate,B118,,,"pyrimidine, 2-dimethylamino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3",pKaH1,9.66,0,"I=0.06, ""mixed"" constant",E3bg,Approximate,A64,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3",pKaH1,8.94,25,"I=0.06, ""mixed"" constant",E3bg,Approximate,A64,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3",pKaH1,8.84,25,"C=between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1718,COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3",pKaH2,2.08,25,"C=between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"pyrimidine, 2-((2-dimethylaminoethyl)-(4-methoxybenzyl)amino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1719,CN(C)c1ccnc(O)n1,"InChI=1S/C6H9N3O/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,4.21,not_stated,Acetate buffers,O5,Uncertain,W17,,,"pyrimidine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1720,CN(C)c1cc(O)ncn1,"InChI=1S/C6H9N3O/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,1.22,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1720,CN(C)c1cc(O)ncn1,"InChI=1S/C6H9N3O/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,10.49,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1721,COc1nccc(N(C)C)n1,"InChI=1S/C7H11N3O/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3",pKaH1,6.13,20,C=7x10-5,O5,Approximate,B115,,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1722,COc1cc(N(C)C)ncn1,"InChI=1S/C7H11N3O/c1-10(2)6-4-7(11-3)9-5-8-6/h4-5H,1-3H3",pKaH1,4.27,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-dimethylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1723,CNc1nccc(N(C)C)n1,"InChI=1S/C7H12N4/c1-8-7-9-5-4-6(10-7)11(2)3/h4-5H,1-3H3,(H,8,9,10)",pKaH1,8.1,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 4-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1724,CNc1cc(N(C)C)ncn1,"InChI=1S/C7H12N4/c1-8-6-4-7(11(2)3)10-5-9-6/h4-5H,1-3H3,(H,8,9,10)",pKaH1,6.37,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1725,CNc1nc(C)cc(C)n1,"InChI=1S/C7H11N3/c1-5-4-6(2)10-7(8-3)9-5/h4H,1-3H3,(H,8,9,10)",pKaH1,5.23,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1726,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",pKaH1,7.37,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyrimidine, 4,6-dimethyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1726,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",pKb,11.64,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyrimidine, 4,6-dimethyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1727,CCOc1ccnc(O)n1,"InChI=1S/C6H8N2O2/c1-2-10-5-3-4-7-6(9)8-5/h3-4H,2H2,1H3,(H,7,8,9)",pKaH1,1,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1727,CCOc1ccnc(O)n1,"InChI=1S/C6H8N2O2/c1-2-10-5-3-4-7-6(9)8-5/h3-4H,2H2,1H3,(H,7,8,9)",pKa1,10.7,not_stated,In aq. H2SO4 solutions,O5,Uncertain,S43,,,"pyrimidine, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 +perrin1728,CCNc1ncccn1,"InChI=1S/C6H9N3/c1-2-7-6-8-4-3-5-9-6/h3-5H,2H2,1H3,(H,7,8,9)",pKaH1,3.89,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1729,CCNc1ccnc(O)n1,"InChI=1S/C6H9N3O/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)",pKaH1,4.56,20,C=0.005,E3bg,Approximate,B114,,,"pyrimidine, 4-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1729,CCNc1ccnc(O)n1,"InChI=1S/C6H9N3O/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)",pKaH2,>13,20,C=0.02,E3bg,Uncertain,B114,,,"pyrimidine, 4-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1730,CCNc1ccnc(S)n1,"InChI=1S/C6H9N3S/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)",pKaH1,3.08,20,C=0.0025,E3bg,Approximate,B114,,,"pyrimidine, 4-ethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1730,CCNc1ccnc(S)n1,"InChI=1S/C6H9N3S/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10)",pKa1,11.15,20,C=0.0025,E3bg,Approximate,B114,,,"pyrimidine, 4-ethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1731,CCn1cccnc1=N,"InChI=1S/C6H9N3/c1-2-9-5-3-4-8-6(9)7/h3-5,7H,2H2,1H3",pKaH1,10.92,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1732,CCc1cnc(=N)n(C)c1,"InChI=1S/C7H11N3/c1-3-6-4-9-7(8)10(2)5-6/h4-5,8H,3H2,1-2H3",pKaH1,11.45,20,"C=2x10-5, as hydriodide, neutral molecule unstable",O5,Approximate,B115,,,"pyrimidine, 5-ethyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1733,CCc1cnc(NC)nc1,"InChI=1S/C7H11N3/c1-3-6-4-9-7(8-2)10-5-6/h4-5H,3H2,1-2H3,(H,8,9,10)",pKaH1,4.29,20,C=0.005,E3bg,Approximate,B115,,,"pyrimidine, 5-ethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1734,CCSc1nccc(=O)n1C,"InChI=1S/C7H10N2OS/c1-3-11-7-8-5-4-6(10)9(7)2/h4-5H,3H2,1-2H3",pKaH1,0.9,not_stated,In aq. HCl solutions,O5,Uncertain,S44,,,"pyrimidine, 2-ethylthio-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin1735,CNc1nc(O)ncc1F,"InChI=1S/C5H6FN3O/c1-7-4-3(6)2-8-5(10)9-4/h2H,1H3,(H2,7,8,9,10)",pKaH1,2.66,not_stated,In aq. HCl solutions,O5,Uncertain,W17,,,"pyrimidine, 5-fluoro-2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin1736,CCCCCCCNc1ncccn1,"InChI=1S/C11H19N3/c1-2-3-4-5-6-8-12-11-13-9-7-10-14-11/h7,9-10H,2-6,8H2,1H3,(H,12,13,14)",pKaH1,4.07,20,I=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-n-heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1737,CCCCCCCn1cccnc1=N,"InChI=1S/C11H19N3/c1-2-3-4-5-6-9-14-10-7-8-13-11(14)12/h7-8,10,12H,2-6,9H2,1H3",pKaH1,10.84,20,C=0.005,E3bg,Approximate,B118,,,"pyrimidine, 1-heptyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1738,Cc1cc(=O)n(C)c(NN)n1,"InChI=1S/C6H10N4O/c1-4-3-5(11)10(2)6(8-4)9-7/h3H,7H2,1-2H3,(H,8,9)",pKaH1,5.5,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,V2,,,"pyrimidine, 2-hydrazino-1,6-dihydro-1,4-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1739,Cc1cc(O)nc(NN)n1,"InChI=1S/C5H8N4O/c1-3-2-4(10)8-5(7-3)9-6/h2H,6H2,1H3,(H2,7,8,9,10)",pKaH1,3.8,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,V2,,,"pyrimidine, 2-hydrazino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1740,COc1cc(C)nc(NN)n1,"InChI=1S/C6H10N4O/c1-4-3-5(11-2)9-6(8-4)10-7/h3H,7H2,1-2H3,(H,8,9,10)",pKaH1,6.2,not_stated,"C=0.01, as hydrochloride",E3b,Uncertain,V2,,,"pyrimidine, 2-hydrazino-4-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1741,Oc1ncccn1,"InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH1,2.15,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,B112,,,"pyrimidine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1741,Oc1ncccn1,"InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKa1,9.2,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,B112,,,"pyrimidine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1742,Oc1ccncn1,"InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH1,1.66,20,C=0.01,E3bg,Uncertain,B132,,,"pyrimidine, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1742,Oc1ccncn1,"InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKa1,8.63,20,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, +perrin1743,Oc1cncnc1,"InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H",pKaH1,1.85,20,C=0.004,E3bg,Uncertain,M29,,,"pyrimidine, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1743,Oc1cncnc1,"InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H",pKa1,6.8,20,C=0.004,E3bg,Approximate,M29,,,"pyrimidine, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1744,COc1cncnc1O,"InChI=1S/C5H6N2O2/c1-9-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)",pKaH1,1.75,20,C=0.02,E3bg,Approximate,A50,,,"pyrimidine, 4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1744,COc1cncnc1O,"InChI=1S/C5H6N2O2/c1-9-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)",pKa1,8.64,20,C=0.02,E3bg,Approximate,A50,,,"pyrimidine, 4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1745,COc1nc(C)cc(O)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)",pKaH1,~1.5,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-2-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1745,COc1nc(C)cc(O)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)",pKa1,8.5,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-2-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1746,Cc1ccnc(O)n1,"InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)",pKaH1,3.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1746,Cc1ccnc(O)n1,"InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)",pKa1,9.9,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1747,Cc1cc(O)ncn1,"InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)",pKaH1,2.06,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1747,Cc1cc(O)ncn1,"InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)",pKa1,9.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1748,CNc1ccnc(O)n1,"InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,4.53,20,C=0.005,E3bg,Approximate,B114,,,"pyrimidine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1748,CNc1ccnc(O)n1,"InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH2,>13,20,C=0.02 (K2),E3bg,Uncertain,B114,,,"pyrimidine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1749,CNc1nccc(O)n1,"InChI=1S/C5H7N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,3.9,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1749,CNc1nccc(O)n1,"InChI=1S/C5H7N3O/c1-6-5-7-3-2-4(9)8-5/h2-3H,1H3,(H2,6,7,8,9)",pKa1,9.84,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,B124,,,"pyrimidine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1750,CNc1cc(O)ncn1,"InChI=1S/C5H7N3O/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,<1.7,20,C=0.005,E3bg,Uncertain,B117,,,"pyrimidine, 4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1750,CNc1cc(O)ncn1,"InChI=1S/C5H7N3O/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)",pKa1,10.49,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1751,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH1,1.35,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1751,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKa1,7.1,20,C=2x10-4,O5,Approximate,A29,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1751,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH1,1.3,,No details,E3b,Uncertain,B76,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1751,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKa1,7.2,,No details,E3b,Uncertain,B76,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1752,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH1,0.68,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1752,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKa1,6.94,20,C=10-4,O5,Approximate,A29,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1752,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH1,<1,,No details,E3b,Uncertain,B76,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1752,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKa1,6.7,,No details,E3b,Uncertain,B76,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1753,Cc1cc(C)nc(S)n1,"InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,2.8,,No details,E3b,Uncertain,B77,,,"pyrimidine, 2-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1753,Cc1cc(C)nc(S)n1,"InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,8.5,,No details,E3b,Uncertain,B77,,,"pyrimidine, 2-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1754,Cc1ccnc(S)n1,"InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)",pKaH1,2.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1754,Cc1ccnc(S)n1,"InChI=1S/C5H6N2S/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)",pKa1,8.1,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1755,Cc1cc(S)ncn1,"InChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)",pKaH1,1.8,not_stated,"C=0.01, as sodium salt",E3bg,Uncertain,M16,,,"pyrimidine, 4-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1755,Cc1cc(S)ncn1,"InChI=1S/C5H6N2S/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)",pKa1,7.3,not_stated,"C=0.01, as sodium salt",E3bg,Uncertain,M16,,,"pyrimidine, 4-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1756,CNc1ccnc(S)n1,"InChI=1S/C5H7N3S/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,3.07,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B114,,,"pyrimidine, 2-mercapto-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1756,CNc1ccnc(S)n1,"InChI=1S/C5H7N3S/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKa1,11.12,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B114,,,"pyrimidine, 2-mercapto-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1757,COc1ncccn1,"InChI=1S/C5H6N2O/c1-8-5-6-3-2-4-7-5/h2-4H,1H3",pKaH1,<1,20,C=0.02,E3bg,Uncertain,A50,,,"pyrimidine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1758,COc1ccncn1,"InChI=1S/C5H6N2O/c1-8-5-2-3-6-4-7-5/h2-4H,1H3",pKaH1,2.5,20,"C=0.01, sensitive to acid",E3bg,Uncertain,B132,,,"pyrimidine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1759,COC(=O)c1ncccn1,"InChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3",pKaH1,-0.68,not_stated,C=10-4,O,Uncertain,M30,,,"pyrimidine, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1760,COC1N=CC=CN1C,"InChI=1S/C6H10N2O/c1-8-5-3-4-7-6(8)9-2/h3-6H,1-2H3",pKaH1,0.05,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 2-methoxy-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1761,COc1cc(C)ncn1,"InChI=1S/C6H8N2O/c1-5-3-6(9-2)8-4-7-5/h3-4H,1-2H3",pKaH1,3.56,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1762,CNc1nccc(OC)n1,"InChI=1S/C6H9N3O/c1-7-6-8-4-3-5(9-6)10-2/h3-4H,1-2H3,(H,7,8,9)",pKaH1,5.74,20,C=0.005,E3bg,Approximate,B125,,,"pyrimidine, 4-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1763,CNc1cc(OC)ncn1,"InChI=1S/C6H9N3O/c1-7-5-3-6(10-2)9-4-8-5/h3-4H,1-2H3,(H,7,8,9)",pKaH1,4.21,20,C=0.005,E3bg,Approximate,B117,,,"pyrimidine, 4-methoxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1764,COc1cc(SC)ncn1,"InChI=1S/C6H8N2OS/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.62,20,In aq. HCl solutions,O6,Approximate,B115,,,"pyrimidine, 4-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin1765,Cc1ccncn1,"InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3",pKaH1,1.91,20,C=0.05,E3bg,Approximate,A39,,,"pyrimidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1765,Cc1ccncn1,"InChI=1S/C5H6N2/c1-5-2-3-6-4-7-5/h2-4H,1H3",pKaH1,1.9,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1766,CNc1ncccn1,"InChI=1S/C5H7N3/c1-6-5-7-3-2-4-8-5/h2-4H,1H3,(H,6,7,8)",pKaH1,3.79,22,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1766,CNc1ncccn1,"InChI=1S/C5H7N3/c1-6-5-7-3-2-4-8-5/h2-4H,1H3,(H,6,7,8)",pKaH1,3.99,20,C=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1767,CNc1ccncn1,"InChI=1S/C5H7N3/c1-6-5-2-3-7-4-8-5/h2-4H,1H3,(H,6,7,8)",pKaH1,6.09,23,C=0.01,E3bg,Approximate,B132,,,"pyrimidine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1768,CSc1nccc(C)n1,"InChI=1S/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3",pKaH1,1.86,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1769,CSc1cc(C)ncn1,"InChI=1S/C6H8N2S/c1-5-3-6(9-2)8-4-7-5/h3-4H,1-2H3",pKaH1,3.16,not_stated,"C=0.05, as hydrochloride",E3bg,Uncertain,M16,,,"pyrimidine, 4-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1770,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",pKaH1,7.06,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyrimidine, 4-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1770,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",pKb,11.92,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyrimidine, 4-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1771,CSc1ncccn1,"InChI=1S/C5H6N2S/c1-8-5-6-3-2-4-7-5/h2-4H,1H3",pKaH1,0.59,20,"C=1.8x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"pyrimidine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1772,CSc1ccncn1,"InChI=1S/C5H6N2S/c1-8-5-2-3-6-4-7-5/h2-4H,1H3",pKaH1,2.41,20,C=0.05,E3bg,Approximate,A29,,,"pyrimidine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1773,CCCCCNc1ncccn1,"InChI=1S/C9H15N3/c1-2-3-4-6-10-9-11-7-5-8-12-9/h5,7-8H,2-4,6H2,1H3,(H,10,11,12)",pKaH1,4.03,20,C=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-n-pentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1774,CCCNc1ncccn1,"InChI=1S/C7H11N3/c1-2-4-8-7-9-5-3-6-10-7/h3,5-6H,2,4H2,1H3,(H,8,9,10)",pKaH1,4.09,20,C=0.001,E3bg,Approximate,B118,,,"pyrimidine, 2-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKb1,11.62,25,I=0.1(NaCl),O5,Uncertain,R25,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,Room temp., +perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.25,25,I=0.1(NaCl),O5,Uncertain,R25,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,Room temp. (assumed), +perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.48,,"(pKb), I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh, E3b",Uncertain,B47,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,, +perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKb1,12,,"(pKb), I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode","E3bh, E3b",Uncertain,B47,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKaH1,<2.5,25,"C=4x10-4, as hydrochloride",E3bg,Uncertain,K59,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.56,25,"C=4x10-4, as hydrochloride",E3bg,Uncertain,K59,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,, +perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKaH1,2,25,I=0.1(NaCl),Solubility,Uncertain,K59,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1775,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.34,25,I=0.1(NaCl),Solubility,Uncertain,K59,,,"pyrimidine, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,A,, +perrin1776,Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)",pKaH1,6.17,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1776,Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)",pKb1,10.66,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1776,Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)",pKb2,12.7,,,E3bh,Uncertain,B47,,,"pyrimidine, 4-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1777,Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-10(4-2-8)17(15,16)14-9-5-12-7-13-6-9/h1-7,14H,11H2",pKaH2,6.62,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"pyrimidine, 5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1777,Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1,"InChI=1S/C10H10N4O2S/c11-8-1-3-10(4-2-8)17(15,16)14-9-5-12-7-13-6-9/h1-7,14H,11H2",pKb,12.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"pyrimidine, 5-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1778,C1=NCCCN1,"InChI=1S/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)",pKaH1,13,20,"C=0.8, fBH+ taken equal to f+/-KCl",E3dh,Uncertain,B116,,,"pyrimidine, 1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1779,Cn1ccc(=O)n(C)c1=O,"InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3",pKaH1,-3.25,24,In aq. H2SO4 solutions,O6,Uncertain,K6,,,"pyrimidine, 1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1780,Cn1ccc(=N)n(C)c1=O,"InChI=1S/C6H9N3O/c1-8-4-3-5(7)9(2)6(8)10/h3-4,7H,1-2H3",pKaH1,9.4,20,"I=0.1, ""mixed"" constant",O5,Uncertain,B109,,,"pyrimidine, 1,2,3,4-tetrahydro-4-imino-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1780,Cn1ccc(=N)n(C)c1=O,"InChI=1S/C6H9N3O/c1-8-4-3-5(7)9(2)6(8)10/h3-4,7H,1-2H3",pKaH1,9.29,,No details,,Uncertain,K12,,,"pyrimidine, 1,2,3,4-tetrahydro-4-imino-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1781,c1ccc(C2=NCCCN2)cc1,"InChI=1S/C10H12N2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2,(H,11,12)",pKaH1,12.8,20,"In aq. solutions, fBH+ taken equal to f+/-(KOH)",O7,Uncertain,E30,,,"pyrimidine, 1,4,5,6-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1782,Nc1ncc(N)c(N)n1,"InChI=1S/C4H7N5/c5-2-1-8-4(7)9-3(2)6/h1H,5H2,(H4,6,7,8,9)",pKaH1,7.6,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 2,4,5-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1782,Nc1ncc(N)c(N)n1,"InChI=1S/C4H7N5/c5-2-1-8-4(7)9-3(2)6/h1H,5H2,(H4,6,7,8,9)",pKaH2,2.5,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 2,4,5-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1783,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH1,6.81,20,C=0.006,E3bg,Approximate,A39,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1784,NC1=C(N)N(N)CN=C1,"InChI=1S/C4H9N5/c5-3-1-8-2-9(7)4(3)6/h1H,2,5-7H2",pKaH1,5.75,20,C=0.01,E3bg,Approximate,M28,,,"pyrimidine, 1,5,6-triamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1784,NC1=C(N)N(N)CN=C1,"InChI=1S/C4H9N5/c5-3-1-8-2-9(7)4(3)6/h1H,2,5-7H2",pKaH2,1.41,20,C=0.01,E3bg,Uncertain,M28,,,"pyrimidine, 1,5,6-triamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1785,CCOC(=O)c1nc(N)nc(N)c1N,"InChI=1S/C7H11N5O2/c1-2-14-6(13)4-3(8)5(9)12-7(10)11-4/h2,8H2,1H3,(H4,9,10,11,12)",pKaH1,6.51,25,In aq. H2SO4 solution,E3bg,Uncertain,C34,,,"pyrimidine, 2,4,5-triamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 +perrin1785,CCOC(=O)c1nc(N)nc(N)c1N,"InChI=1S/C7H11N5O2/c1-2-14-6(13)4-3(8)5(9)12-7(10)11-4/h2,8H2,1H3,(H4,9,10,11,12)",pKaH2,-1.9,25,In aq. H2SO4 solution,O6,Uncertain,C34,,,"pyrimidine, 2,4,5-triamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room (assumed),H2SO4 +perrin1790,CC1=NCCCS1,"InChI=1S/C5H9NS/c1-5-6-3-2-4-7-5/h2-4H2,1H3",pKaH1,7.6,25,I=0.1,O1,Uncertain,M24,,,"1,3-Thiazine, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1791,C1=CSCC=N1,"InChI=1S/C4H5NS/c1-3-6-4-2-5-1/h1-3H,4H2",pKb,8.4,,No details,,Uncertain,B12,,,"1,4-Thiazine","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,B,, +perrin1792,C1CSCCN1,"InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,9,25,"Concentration not stated, ""mixed"" constant",E3dg,Uncertain,H5,,,"1,4-Thiazine, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1793,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.44,20,C=0.1,E3bg,Approximate,A39,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1794,CC(=O)NC(C1=NCCS1)C(C)C,"InChI=1S/C9H16N2OS/c1-6(2)8(11-7(3)12)9-10-4-5-13-9/h6,8H,4-5H2,1-3H3,(H,11,12)",pKaH1,3.64,25,"I=0.1, ""mixed"" constant","E3bg, O1",Approximate,M24,,,"thiazole, 2-(1-acetamido-2-methyl-propyl)-4,5-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1795,Nc1nccs1,"InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)",pKaH1,5.36,20,C=0.008,E3bg,Approximate,A39,,,"thiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1796,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKb1,11.64,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3b,Uncertain,B47,, Other measurement: N25,"thiazole, 2-(p-amino)benzenesulphonamido-",['manual_no_smiles'],1,,perrin,,B,, +perrin1796,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKa1(NH),7.12,,"I=0.2, corrected from glacial acetic acid, using calibration curve, chloranil electrode",E3bg,Uncertain,B47,, Other measurement: N25,"thiazole, 2-(p-amino)benzenesulphonamido-",['manual_no_smiles'],1,,perrin,,A,, +perrin1796,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKa1(NH),7.43,20,"C=0.0025, pK for HL = H+ + L-",E3dg,Approximate,G40,, Other measurement: N25,"thiazole, 2-(p-amino)benzenesulphonamido-",['manual_no_smiles'],1,,perrin,,A,, +perrin1796,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKaH1,2.1,,"C=0.0025, pK for HL = H+ + L-",O,,M57,, Other measurement: N25,"thiazole, 2-(p-amino)benzenesulphonamido-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1797,NCCc1cscn1,"InChI=1S/C5H8N2S/c6-2-1-5-3-8-4-7-5/h3-4H,1-2,6H2",pKaH1,9.48,25,"C=0.003, I=0.015",E3bg,Approximate,H55,,,"thiazole, 4-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1797,NCCc1cscn1,"InChI=1S/C5H8N2S/c6-2-1-5-3-8-4-7-5/h3-4H,1-2,6H2",pKaH2,1.68,20,c and I not stated,O5,Uncertain,H55,,,"thiazole, 4-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1798,NC(=O)c1cncs1,"InChI=1S/C4H4N2OS/c5-4(7)3-1-6-2-8-3/h1-2H,(H2,5,7)",pKaH1,0.6,,No details,O,Uncertain,R29,,,"thiazole, 5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1799,Cn1ccsc1=N,"InChI=1S/C4H6N2S/c1-6-2-3-7-4(6)5/h2-3,5H,1H3",pKaH1,9.61,21,"C=0.01, as hydriodide",E3bg,Approximate,A67,,,"thiazole, 2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1800,CC1=NCCS1,"InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3",pKaH1,5.22,25,"I=0.1, “mixed” constant, acid solutions slowly hydrolyse",E3bg,Approximate,M23,,,"thiazole, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,constant acid +perrin1800,CC1=NCCS1,"InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3",pKaH1,5.37,25,"I=0.1 (KCl), insufficient details",E3d,Uncertain,L48,,,"thiazole, 4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1801,Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",pKb,11.64,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"thiazole, 4-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1801,Cc1csc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",pKaH2,7.79,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"thiazole, 4-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1802,C1CSCN1,"InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2",pKaH1,6.22,Not stated,C=0.1,E3bg,Uncertain,R5,,,Thiazolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1803,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKaH1,1.42,Not stated,C=0.1,E3bg,Uncertain,R5,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1803,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKa1,6.3,Not stated,C=0.1,E3bg,Uncertain,R5,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1804,COC(=O)C1CSCN1,"InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3",pKaH1,3.91,Not stated,C=0.1,E3bg,Uncertain,R5,,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1806,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1,"InChI=1S/C9H10N4O3S/c1-6-11-9(12-16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKb,12.3,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"1,2,4-Oxadiazole, 5-methyl-3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1806,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)no1,"InChI=1S/C9H10N4O3S/c1-6-11-9(12-16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKaH2,4.4,,Corrected from 50% ethanol using calibration curve,E3bg,Uncertain,B47,,,"1,2,4-Oxadiazole, 5-methyl-3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,,50% ethanol +perrin1807,Cc1nonc1NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C9H10N4O3S/c1-6-9(12-16-11-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKb,12.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"1,2,5-Oxadiazole, 4-methyl-3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1807,Cc1nonc1NS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C9H10N4O3S/c1-6-9(12-16-11-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKaH2,4.1,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"1,2,5-Oxadiazole, 4-methyl-3-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1809,Nc1nsc(-c2ccccc2)n1,"InChI=1S/C8H7N3S/c9-8-10-7(12-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)",pKaH1,0.1,not_stated,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,G24,,,"1,2,4-Thiadiazole, 3-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1810,Nc1nc(-c2ccccc2)ns1,"InChI=1S/C8H7N3S/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)",pKaH1,1.4,not_stated,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,G24,,,"1,2,4-Thiadiazole, 5-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1811,Nc1nnc(-c2ccccc2)s1,"InChI=1S/C8H7N3S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,11)",pKaH1,2.9,not_stated,"C=5x10-5, in acetate buffers",O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 2-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1812,c1ccc(CNc2nnc(-c3ccccc3)s2)cc1,"InChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pKaH1,2.5,not_stated,,O,Uncertain,T6,,,"1,3,4-Thiadiazole, 2-benzylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1813,CCNc1nnc(-c2ccccc2)s1,"InChI=1S/C10H11N3S/c1-2-11-10-13-12-9(14-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,13)",pKaH1,3.05,not_stated,"C=5x10-5, in acetate buffers",O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 2-ethylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1814,CCn1nc(-c2ccccc2)sc1=N,"InChI=1S/C10H11N3S/c1-2-13-10(11)14-9(12-13)8-6-4-3-5-7-8/h3-7,11H,2H2,1H3",pKaH1,7.9,not_stated,C=5x10-5,O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 3-ethyl-2,3-dihydro-2-imino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1815,CCNC1SC(c2ccccc2)=NN1CC,"InChI=1S/C12H17N3S/c1-3-13-12-15(4-2)14-11(16-12)10-8-6-5-7-9-10/h5-9,12-13H,3-4H2,1-2H3",pKaH1,7.3,not_stated,C=5x10-5,O5,Uncertain,T7,,,"1,3,4-Thiadiazole, 3-ethyl-2-ethylamino-2,3-dihydro-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1816,CNc1nnc(-c2ccccc2)s1,"InChI=1S/C9H9N3S/c1-10-9-12-11-8(13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,12)",pKaH1,2.8,not_stated,,O,Uncertain,T6,,,"1,3,4-Thiadiazole, 2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1817,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKb,11.8,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"1,3,4-Thiadiazole, 5-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1817,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",pKaH2,5.45,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"1,3,4-Thiadiazole, 5-methyl-2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1818,Nc1ccc(S(=O)(=O)Nc2nncs2)cc1,"InChI=1S/C8H8N4O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,9H2,(H,11,12)",pKb,11.85,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3b,Uncertain,B47,,,"1,3,4-Thiadiazole, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,B,, +perrin1818,Nc1ccc(S(=O)(=O)Nc2nncs2)cc1,"InChI=1S/C8H8N4O2S2/c9-6-1-3-7(4-2-6)16(13,14)12-8-11-10-5-15-8/h1-5H,9H2,(H,11,12)",pKaH2,4.77,,"I=0.2, corrected from glacial acetic acid using calibration curve, chloranil electrode",E3bh,Uncertain,B47,,,"1,3,4-Thiadiazole, 2-sulphanilamido-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1819,Nc1nccnn1,"InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)",pKaH1,4,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1819,Nc1nccnn1,"InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)",pKaH1,3.09,,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1820,Cc1nnc(C)c(C)n1,InChI=1S/C6H9N3/c1-4-5(2)8-9-6(3)7-4/h1-3H3,pKaH1,2.85,not_stated,C=0.01 to 0.1,E3bg,Uncertain,M30,,,"1,2,4-Triazine, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1821,C=CCOc1nc(N)nc(N)n1,"InChI=1S/C6H9N5O/c1-2-3-12-6-10-4(7)9-5(8)11-6/h2H,1,3H2,(H4,7,8,9,10,11)",pKaH1,3.43,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-allyloxy-4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1822,CCN(CC)c1nc(N)nc(N(CC)CC)n1,"InChI=1S/C11H22N6/c1-5-16(6-2)10-13-9(12)14-11(15-10)17(7-3)8-4/h5-8H2,1-4H3,(H2,12,13,14,15)",pKaH1,6.18,25,C=007,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1823,Nc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1,"InChI=1S/C11H22N6O4/c12-9-13-10(16(1-5-18)2-6-19)15-11(14-9)17(3-7-20)4-8-21/h18-21H,1-8H2,(H2,12,13,14,15)",pKaH1,5.15,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bisdi(2-hydroxy)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1824,CCNc1nc(N)nc(NCC)n1,"InChI=1S/C7H14N6/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H4,8,9,10,11,12,13)",pKaH1,5.53,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1825,N=C(N)Nc1nc(N)nc(NC(=N)N)n1,"InChI=1S/C5H10N10/c6-1(7)11-4-13-3(10)14-5(15-4)12-2(8)9/h(H10,6,7,8,9,10,11,12,13,14,15)",pKaH1,9.8,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2-amino-4,6-bisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1825,N=C(N)Nc1nc(N)nc(NC(=N)N)n1,"InChI=1S/C5H10N10/c6-1(7)11-4-13-3(10)14-5(15-4)12-2(8)9/h(H10,6,7,8,9,10,11,12,13,14,15)",pKaH2,7.1,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2-amino-4,6-bisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1826,Nc1nc(NCCO)nc(NCCO)n1,"InChI=1S/C7H14N6O2/c8-5-11-6(9-1-3-14)13-7(12-5)10-2-4-15/h14-15H,1-4H2,(H4,8,9,10,11,12,13)",pKaH1,5.18,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2-amino-4,6-bis(2-hydroxy)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1827,Nc1nc(NCO)nc(NCO)n1,"InChI=1S/C5H10N6O2/c6-3-9-4(7-1-12)11-5(10-3)8-2-13/h12-13H,1-2H2,(H4,6,7,8,9,10,11)",pKaH1,4.8,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2-amino-4,6-bishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1827,Nc1nc(NCO)nc(NCO)n1,"InChI=1S/C5H10N6O2/c6-3-9-4(7-1-12)11-5(10-3)8-2-13/h12-13H,1-2H2,(H4,6,7,8,9,10,11)",pKaH1,4.5,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2-amino-4,6-bishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1828,Cc1nc(C)nc(N)n1,"InChI=1S/C5H8N4/c1-3-7-4(2)9-5(6)8-3/h1-2H3,(H2,6,7,8,9)",pKaH1,3.56,20,C=0.017,E3bg,Approximate,A39,,,"1,3,5-Triazine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1829,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)",pKaH1,9.3,25,I~0.01,E3bg,Uncertain,G2,,,"1,3,5-Triazine, 2-(4-chloroanilino)-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1829,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)",pKaH2,4.05,25,I~0.01,E3bg,Uncertain,G2,,,"1,3,5-Triazine, 2-(4-chloroanilino)-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1829,CCN(CC)CCNc1nc(C)nc(Nc2ccc(Cl)cc2)n1,"InChI=1S/C16H23ClN6/c1-4-23(5-2)11-10-18-15-19-12(3)20-16(22-15)21-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H2,18,19,20,21,22)",pKaH2,4,25,I variable,O5,Uncertain,G2,,,"1,3,5-Triazine, 2-(4-chloroanilino)-4-(2-diethylamino)ethylamino-6-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,25 (assumed), +perrin1830,Nc1ncnc(N)n1,"InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)",pKaH1,5.88,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1831,CCN(CC)c1nc(N)nc(N)n1,"InChI=1S/C7H14N6/c1-3-13(4-2)7-11-5(8)10-6(9)12-7/h3-4H2,1-2H3,(H4,8,9,10,11,12)",pKaH1,5.62,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1832,Nc1nc(N)nc(N(CCO)CCO)n1,"InChI=1S/C7H14N6O2/c8-5-10-6(9)12-7(11-5)13(1-3-14)2-4-15/h14-15H,1-4H2,(H4,8,9,10,11,12)",pKaH1,5.11,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-di(2-hydroxyl)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1833,CCNc1nc(N)nc(N)n1,"InChI=1S/C5H10N6/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H5,6,7,8,9,10,11)",pKaH1,5.23,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1834,CCn1c(N)nc(N)nc1=N,"InChI=1S/C5H10N6/c1-2-11-4(7)9-3(6)10-5(11)8/h2H2,1H3,(H5,6,7,8,9,10)",pKaH1,10.54,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-5-ethyl-5,6-dihydro-6-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1835,N=C(N)Nc1nc(N)nc(N)n1,"InChI=1S/C4H8N8/c5-1(6)9-4-11-2(7)10-3(8)12-4/h(H8,5,6,7,8,9,10,11,12)",pKaH1,9.4,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4-diamino-6-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1836,Cc1nc(N)nc(N)n1,"InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)",pKaH1,4.6,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1837,Nc1nc(N)nc(Nc2ccccc2)n1,"InChI=1S/C9H10N6/c10-7-13-8(11)15-9(14-7)12-6-4-2-1-3-5-6/h1-5H,(H5,10,11,12,13,14,15)",pKaH1,4.65,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4-diamino-6-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1838,NC(=Nc1ccccc1)Nc1nc(N)nc(N)n1,"InChI=1S/C10H12N8/c11-7(14-6-4-2-1-3-5-6)16-10-17-8(12)15-9(13)18-10/h1-5H,(H7,11,12,13,14,15,16,17,18)",pKaH1,8.2,not_stated,Insufficient details,O5,Uncertain,H51,,,"1,3,5-Triazine, 2,4-diamino-6-phenylguanidino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5.13,20,C=0.007,E3bg,Approximate,A39,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5.1,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1839,Nc1nc(N)nc(N)n1,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",pKaH1,5,not_stated,Insufficient details,O5,Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1840,OCCN(CCO)c1nc(N(CCO)CCO)nc(N(CCO)CCO)n1,"InChI=1S/C15H30N6O6/c22-7-1-19(2-8-23)13-16-14(20(3-9-24)4-10-25)18-15(17-13)21(5-11-26)6-12-27/h22-27H,1-12H2",pKaH1,4.7,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-trisdi(2-hydroxy)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1841,COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC,"InChI=1S/C12H24N6O6/c1-19-10(20-2)16-7-13-8(17-11(21-3)22-4)15-9(14-7)18-12(23-5)24-6/h10-12H,1-6H3,(H3,13,14,15,16,17,18)",pKaH1,1.7,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trisdi(methoxy)methylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1841,COC(Nc1nc(NC(OC)OC)nc(NC(OC)OC)n1)OC,"InChI=1S/C12H24N6O6/c1-19-10(20-2)16-7-13-8(17-11(21-3)22-4)15-9(14-7)18-12(23-5)24-6/h10-12H,1-6H3,(H3,13,14,15,16,17,18)",pKaH1,2.2,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trisdi(methoxy)methylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1842,CCNc1nc(NCC)nc(NCC)n1,"InChI=1S/C9H18N6/c1-4-10-7-13-8(11-5-2)15-9(14-7)12-6-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)",pKaH1,5.84,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-trisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1843,N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1,"InChI=1S/C6H12N12/c7-1(8)13-4-16-5(14-2(9)10)18-6(17-4)15-3(11)12/h(H12,7,8,9,10,11,12,13,14,15,16,17,18)",pKaH1,10.3,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1843,N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1,"InChI=1S/C6H12N12/c7-1(8)13-4-16-5(14-2(9)10)18-6(17-4)15-3(11)12/h(H12,7,8,9,10,11,12,13,14,15,16,17,18)",pKaH2,7.6,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1843,N=C(N)Nc1nc(NC(=N)N)nc(NC(=N)N)n1,"InChI=1S/C6H12N12/c7-1(8)13-4-16-5(14-2(9)10)18-6(17-4)15-3(11)12/h(H12,7,8,9,10,11,12,13,14,15,16,17,18)",pKaH3,4.6,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"1,3,5-Triazine, 2,4,6-trisguanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1844,OCCNc1nc(NCCO)nc(NCCO)n1,"InChI=1S/C9H18N6O3/c16-4-1-10-7-13-8(11-2-5-17)15-9(14-7)12-3-6-18/h16-18H,1-6H2,(H3,10,11,12,13,14,15)",pKaH1,5.2,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-tris(2-hydroxy)ethylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1845,OCNc1nc(NCO)nc(NCO)n1,"InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)",pKaH1,4,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1845,OCNc1nc(NCO)nc(NCO)n1,"InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)",pKaH1,4,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1845,OCNc1nc(NCO)nc(NCO)n1,"InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)",pKaH1,4.1,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-trishydroxymethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1846,OCCCNc1nc(NCCCO)nc(NCCCO)n1,"InChI=1S/C12H24N6O3/c19-7-1-4-13-10-16-11(14-5-2-8-20)18-12(17-10)15-6-3-9-21/h19-21H,1-9H2,(H3,13,14,15,16,17,18)",pKaH1,5.48,25,C=0.07,E3bg,Approximate,D38,,,"1,3,5-Triazine, 2,4,6-tris(3-hydroxy)propylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1847,COCNc1nc(NCOC)nc(NCOC)n1,"InChI=1S/C9H18N6O3/c1-16-4-10-7-13-8(11-5-17-2)15-9(14-7)12-6-18-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)",pKaH1,3.6,25,C=0.07,E3bg,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-tris(methoxy)methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1847,COCNc1nc(NCOC)nc(NCOC)n1,"InChI=1S/C9H18N6O3/c1-16-4-10-7-13-8(11-5-17-2)15-9(14-7)12-6-18-3/h4-6H2,1-3H3,(H3,10,11,12,13,14,15)",pKaH1,3.6,25,C=0.003,O5,Uncertain,D35,,,"1,3,5-Triazine, 2,4,6-tris(methoxy)methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1848,c1c[nH]nn1,"InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)",pKaH1,1.17,20,C=0.1,E3bg,Uncertain,A49,,,"1,2,3-Triazole",['manual_inconsistent'],1,,perrin,,AH,, +perrin1848,c1c[nH]nn1,"InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)",pKa1,9.51,20,C=0.1,E3bg,Approximate,A49,,,"1,2,3-Triazole",['manual_inconsistent'],1,,perrin,,A,, +perrin1849,Cn1ccnn1,"InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3",pKaH1,1.25,20,C=0.1,E3bg,Approximate,A49,,,"1,2,3-Triazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1850,Cn1nccn1,"InChI=1S/C3H5N3/c1-6-4-2-3-5-6/h2-3H,1H3",pKaH1,<1,20,C=0.1,E3bg,Uncertain,A49,,,"1,2,3-Triazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1851,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKaH1,2.3,25,,Kin.,Uncertain,D22,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1852,CCc1n[nH]c(CC)n1,"InChI=1S/C6H11N3/c1-3-5-7-6(4-2)9-8-5/h3-4H2,1-2H3,(H,7,8,9)",pKaH1,3.75,25,,Kin.,Uncertain,D22,,,"1,2,4-Triazole, 3,5-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1853,Cc1n[nH]c(C)n1,"InChI=1S/C4H7N3/c1-3-5-4(2)7-6-3/h1-2H3,(H,5,6,7)",pKaH1,3.79,25,,Kin.,Uncertain,D22,,,"1,2,4-Triazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1855,O=[N+]([O-])Nc1nnc[nH]1,"InChI=1S/C2H3N5O2/c8-7(9)6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)",pKaH1,-2.5,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B83,,,"1,3,4-Thiazole, 2-nitramino-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 +perrin1856,c1nncnn1,InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H,pKaH1,<0,not_stated,C=10-4,O,Uncertain,M30,,,"1,2,4,5-Tetrazine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1857,CCC1=NNC(CC)=NN1,"InChI=1S/C6H12N4/c1-3-5-7-9-6(4-2)10-8-5/h3-4H2,1-2H3,(H,7,8)(H,9,10)",pKaH1,4.23,25,,Solubility,Uncertain,D22,,,"1,2,4,5-Tetrazine, 3,6-diethyl-1,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1858,C1=NNC=NN1,"InChI=1S/C2H4N4/c1-3-5-2-6-4-1/h1-2H,(H,3,4)(H,5,6)",pKaH1,2.25,25,,Kin.,Uncertain,D22,,,"1,2,4,5-Tetrazine, 1,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1859,CC1=NNC(C)=NN1,"InChI=1S/C4H8N4/c1-3-5-7-4(2)8-6-3/h1-2H3,(H,5,6)(H,7,8)",pKaH1,4.15,25,,Solubility,Uncertain,D22,,,"1,2,4,5-Tetrazine, 1,4-dihydro-3,6-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1860,Nc1nnn[nH]1,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",pKaH1,1.76,20,C=0.013,E3bg,Uncertain,A39,,,"tetrazole, 5-amino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin1860,Nc1nnn[nH]1,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",pKa1,6.07,20,C=0.013,E3bg,Approximate,A39,,,"tetrazole, 5-amino-",['manual_inconsistent'],1,,perrin,,A,, +perrin1860,Nc1nnn[nH]1,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",pKaH1,1.82,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-",['manual_inconsistent'],1,,perrin,,AH,25+2, +perrin1860,Nc1nnn[nH]1,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",pKa1,6,not_stated,Estimated from results in glacial acetic acid,E3bg,Uncertain,L46,,,"tetrazole, 5-amino-",['manual_inconsistent'],1,,perrin,,A,, +perrin1861,Nc1nnnn1Cc1ccccc1,"InChI=1S/C8H9N5/c9-8-10-11-12-13(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,12)",pKaH1,1.44,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1862,Nc1nnnn1-c1cccc(Cl)c1,"InChI=1S/C7H6ClN5/c8-5-2-1-3-6(4-5)13-7(9)10-11-12-13/h1-4H,(H2,9,10,12)",pKaH1,0.7,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(m-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1863,Nc1nnnn1-c1ccc(Cl)cc1,"InChI=1S/C7H6ClN5/c8-5-1-3-6(4-2-5)13-7(9)10-11-12-13/h1-4H,(H2,9,10,12)",pKaH1,0.78,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1864,CC(C)n1nnnc1N,"InChI=1S/C4H9N5/c1-3(2)9-4(5)6-7-8-9/h3H,1-2H3,(H2,5,6,8)",pKaH1,1.91,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1865,Cn1nnnc1N,"InChI=1S/C2H5N5/c1-7-2(3)4-5-6-7/h1H3,(H2,3,4,6)",pKaH1,1.82,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1866,Nc1nnnn1-c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N6O2/c8-7-9-10-11-12(7)5-2-1-3-6(4-5)13(14)15/h1-4H,(H2,8,9,11)",pKaH1,0.47,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(m-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1867,Nc1nnnn1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N6O2/c8-7-9-10-11-12(7)5-1-3-6(4-2-5)13(14)15/h1-4H,(H2,8,9,11)",pKaH1,0.34,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1868,Nn1nnnc1-c1ccccc1,"InChI=1S/C7H7N5/c8-12-7(9-10-11-12)6-4-2-1-3-5-6/h1-5H,8H2",pKaH1,-0.62,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 1-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1868a,Nc1nnnn1-c1ccccc1,"InChI=1S/C7H7N5/c8-7-9-10-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2,8,9,11)",pKaH1,1.12,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1869,CCCn1nnnc1N,"InChI=1S/C4H9N5/c1-2-3-9-4(5)6-7-8-9/h2-3H2,1H3,(H2,5,6,8)",pKaH1,1.8,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1870,Cc1ccccc1-n1nnnc1N,"InChI=1S/C8H9N5/c1-6-4-2-3-5-7(6)13-8(9)10-11-12-13/h2-5H,1H3,(H2,9,10,12)",pKaH1,1.23,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1871,Cc1cccc(-n2nnnc2N)c1,"InChI=1S/C8H9N5/c1-6-3-2-4-7(5-6)13-8(9)10-11-12-13/h2-5H,1H3,(H2,9,10,12)",pKaH1,1.08,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-amino-1-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1872,N=C(N)Nc1nnn[nH]1,"InChI=1S/C2H5N7/c3-1(4)5-2-6-8-9-7-2/h(H5,3,4,5,6,7,8,9)",pKaH1,3.26,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,"tetrazole, 5-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin1873,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-2.4,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1874,Nc1cc2ccccc2[nH]1,"InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2",pKaH1,8.15,not_stated,"As hydrochloride, substance is probably 2-iminoindolenine",E3b,Uncertain,K8,,,"indole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1875,NCCc1c[nH]c2ccccc12,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",pKaH2,10.2,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH1,4.9,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKa1,9.8,,"C=0.01, as sulphate",E3bg,Uncertain,R4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKaH1,4.9,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKa1,10,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1876,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pKa2,11.1,26,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminoethyl)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,26 (assumed), +perrin1877,Cn1c(N)cc2ccccc21,"InChI=1S/C9H10N2/c1-11-8-5-3-2-4-7(8)6-9(11)10/h2-6H,10H2,1H3",pKaH1,9.6,not_stated,As hydrochloride,E3b,Uncertain,K8,,,"indole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1878,COc1ccc2[nH]cc(CC(C)N)c2c1,"InChI=1S/C12H16N2O/c1-8(13)5-9-7-14-12-4-3-10(15-2)6-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3",pKaH2,10.3,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-aminopropyl)-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1879,CN1C(=N)C(C)(C)c2ccccc21,"InChI=1S/C11H14N2/c1-11(2)8-6-4-5-7-9(8)13(3)10(11)12/h4-7,12H,1-3H3",pKaH1,9.25,not_stated,As hydrochloride,E3b,Uncertain,K8,,,"indole, 2,3-dihydro-2-imino-1,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1880,Cc1cc2ccccc2n1C,"InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3",pKaH1,0.34,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1881,Cc1[nH]c2ccccc2c1C,"InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3",pKaH1,-1.1,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1883,CCCN(CCC)CCc1c[nH]c2ccccc12,"InChI=1S/C16H24N2/c1-3-10-18(11-4-2)12-9-14-13-17-16-8-6-5-7-15(14)16/h5-8,13,17H,3-4,9-12H2,1-2H3",pKaH2,8.6,not_stated,"C=0.02, as hydrochloride",E3b,Uncertain,V4,,,"indole, 3-(2-dipropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1884,Cn1ccc2ccccc21,"InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3",pKaH1,-1.8,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1885,Cc1cc2ccccc2[nH]1,"InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3",pKaH1,-0.1,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1886,Cc1c[nH]c2ccccc12,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",pKaH1,-3.35,25,In aq. H2SO4 solutions,O6,Uncertain,B61,,,"indole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin1887,c1ccc2cnccc2c1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,pKaH1,5.42,20,"C=0.002, buffer concn. 0.01M",O5,Approximate,A50,," Other measurements: G33, K47",Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1887,c1ccc2cnccc2c1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,pKaH1,5.38,20,C=0.003,E3bg,Approximate,O7,," Other measurements: G33, K47",Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1887,c1ccc2cnccc2c1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,pKaH1,5.36,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,," Other measurements: G33, K47",Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1888,Nc1nccc2ccccc12,"InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)",pKaH1,7.59,20,C=0.006,E3bg,Approximate,A39,,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1888,Nc1nccc2ccccc12,"InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)",pKaH1,8.16,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1888,Nc1nccc2ccccc12,"InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)",pKaH1,7.37,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1889,Nc1cc2ccccc2cn1,"InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)",pKaH1,5.23,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1889,Nc1cc2ccccc2cn1,"InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)",pKaH1,4.85,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1889,Nc1cc2ccccc2cn1,"InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)",pKaH1,5.03,20,C=0.002,E3bg,Approximate,O7,,,"isoquinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1890,Nc1cncc2ccccc12,"InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2",pKaH1,6.26,20,C=0.0025,E3bg,Approximate,O7,,,"isoquinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1891,Nc1cccc2cnccc12,"InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2",pKaH1,5.57,20,C=0.0025,E3bg,Approximate,O7,,,"isoquinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1892,Nc1ccc2cnccc2c1,"InChI=1S/C9H8N2/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H,10H2",pKaH1,7.16,20,C=0.001,E3bg,Approximate,O7,,,"isoquinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1893,Nc1ccc2ccncc2c1,"InChI=1S/C9H8N2/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H,10H2",pKaH1,6.19,20,C=0.001,E3bg,Approximate,O7,,,"isoquinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1894,Nc1cccc2ccncc12,"InChI=1S/C9H8N2/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H,10H2",pKaH1,6.04,20,C=0.0025,E3bg,Approximate,O7,,,"isoquinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1895,Brc1cncc2ccccc12,InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,pKaH1,3.31,25,In chloroacetate buffers,O5,Approximate,B144,,,"isoquinoline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1896,Cn1ccc2ccccc2c1=O,"InChI=1S/C10H9NO/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-7H,1H3",pKaH1,-1.8,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"isoquinoline, 1,2-dihydro-2-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1897,Cn1ccc2cc(=O)ccc-2c1,"InChI=1S/C10H9NO/c1-11-5-4-8-6-10(12)3-2-9(8)7-11/h2-7H,1H3",pKaH1,5.99,20,C=0.01,E3bg,Approximate,M29,,,"isoquinoline, 2,6-dihydro-2-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1898,Cn1ccc2cccc(=O)c-2c1,"InChI=1S/C10H9NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h2-7H,1H3",pKaH1,5.78,20,C=0.01,E3bg,Approximate,M29,,,"isoquinoline, 2,8-dihydro-2-methyl-8-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1899,Oc1nccc2ccccc12,"InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",pKaH1,-1.2,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"isoquinoline, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1900,Oc1cc2ccccc2cn1,"InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)",pKaH1,2.18,not_stated,c not stated,E3bg,Approximate,B35,,,"isoquinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1900,Oc1cc2ccccc2cn1,"InChI=1S/C9H7NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)",pKa1,9.62,not_stated,c not stated,E3bg,Approximate,B35,,,"isoquinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1901,Oc1cncc2ccccc12,"InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H",pKaH1,4.7,25,In acetate buffers,O5,Approximate,B144,,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1901,Oc1cncc2ccccc12,"InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H",pKaH1,4.78,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1901,Oc1cncc2ccccc12,"InChI=1S/C9H7NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-6,11H",pKa1,8.7,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1902,Oc1cccc2cnccc12,"InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H",pKaH1,5.38,20,C=0.004,E3bg,Approximate,M199,,,"isoquinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1902,Oc1cccc2cnccc12,"InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H",pKa1,8.47,20,C=0.004,E3bg,Approximate,M199,,,"isoquinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1903,Oc1ccc2cnccc2c1,"InChI=1S/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H",pKaH1,5.83,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1903,Oc1ccc2cnccc2c1,"InChI=1S/C9H7NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-6,11H",pKa1,9.17,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1904,Oc1ccc2ccncc2c1,"InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H",pKaH1,5.68,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1904,Oc1ccc2ccncc2c1,"InChI=1S/C9H7NO/c11-9-2-1-7-3-4-10-6-8(7)5-9/h1-6,11H",pKa1,8.9,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1905,Oc1cccc2ccncc12,"InChI=1S/C9H7NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-6,11H",pKaH1,5.64,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1905,Oc1cccc2ccncc12,"InChI=1S/C9H7NO/c11-9-3-1-2-7-4-5-10-6-8(7)9/h1-6,11H",pKa1,8.42,20,C=0.004,E3bg,Approximate,M29,,,"isoquinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1906,Sc1nccc2ccccc12,"InChI=1S/C9H7NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",pKaH1,-1.9,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"isoquinoline, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1906,Sc1nccc2ccccc12,"InChI=1S/C9H7NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",pKa1,10.86,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1907,Sc1cc2ccccc2cn1,"InChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)",pKaH1,0.39,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"isoquinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1907,Sc1cc2ccccc2cn1,"InChI=1S/C9H7NS/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-6H,(H,10,11)",pKa1,8.62,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1908,CN1C=Cc2ccccc2C1S,"InChI=1S/C10H11NS/c1-11-7-6-8-4-2-3-5-9(8)10(11)12/h2-7,10,12H,1H3",pKaH1,-2.13,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"isoquinoline, 1-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1909,COc1nccc2ccccc12,"InChI=1S/C10H9NO/c1-12-10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3",pKaH1,3.01,20,C=10-4; buffer concn. 0.01M,O5,Approximate,A50,,,"isoquinoline, 1-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1910,Cc1cc2ccccc2cn1,"InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3",pKaH1,5.64,25,Quoted without details,,,H42,,,"isoquinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1911,CSc1nccc2ccccc12,"InChI=1S/C10H9NS/c1-12-10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3",pKaH1,3.89,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 1-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1912,CSc1cc2ccccc2cn1,"InChI=1S/C10H9NS/c1-12-10-6-8-4-2-3-5-9(8)7-11-10/h2-7H,1H3",pKaH1,3.37,20,C=2.5x10-5,O5,Approximate,A28,,,"isoquinoline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1913,O=[N+]([O-])c1cncc2ccccc12,InChI=1S/C9H6N2O2/c12-11(13)9-6-10-5-7-3-1-2-4-8(7)9/h1-6H,pKaH1,1.35,25,In aq. H2SO4 solutions,O6,Approximate,B144,,,"isoquinoline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 +perrin1914,O=[N+]([O-])c1cccc2cnccc12,InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,pKaH1,3.49,20,,O5,Approximate,A72,,,"isoquinoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1915,O=[N+]([O-])c1ccc2cnccc2c1,InChI=1S/C9H6N2O2/c12-11(13)9-2-1-8-6-10-4-3-7(8)5-9/h1-6H,pKaH1,3.43,20,,O5,Approximate,A72,,,"isoquinoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1916,O=[N+]([O-])c1ccc2ccncc2c1,InChI=1S/C9H6N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-6H,pKaH1,3.57,20,,O5,Approximate,A72,,,"isoquinoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1917,O=[N+]([O-])c1cccc2ccncc12,InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-4-5-10-6-8(7)9/h1-6H,pKaH1,3.55,20,,O5,Approximate,A72,,,"isoquinoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1918,c1ccc2c(c1)CCNC2,"InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2",pKaH1,9.41,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,,,"isoquinoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1919,CN1CC(=O)c2ccccc2C1,"InChI=1S/C10H11NO/c1-11-6-8-4-2-3-5-9(8)10(12)7-11/h2-5H,6-7H2,1H3",pKaH1,4.9,20,C=0.01,E3bg,Approximate,M29,,,2-Methyl-4-isoquinolone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1922,[O-][n+]1ccc2ccccc2c1,InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,pKaH1,1.01,24,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,J3,,,Isoquinoline-2-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.9,20,C=0.017,E3bg,Approximate,A39,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.89,20,C=2x10-4; buffer concentration 0.01M,O5,Approximate,A50,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.81,25,I=0.18,O5,Approximate,B2,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.96,20,Acetate buffers,O5,Approximate,R15,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.89,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.8,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.95,25,"""Mixed"" constant, ionic strength unknown",O5,Uncertain,M46,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,4.93,25,"From hydrolysis of hydrochloride, ""mixed"" constant",E3ag,Uncertain,M46,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1923,c1ccc2ncccc2c1,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,pKaH1,3.97,55,Rate of inversion of sucrose,Cat.,Uncertain,A73,," For pKs of some 4-substituted quinolines in 50% ethanol see ref. K11. + - Other measurements: G33, H3",Quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1925,Nc1ccc2ccccc2n1,"InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)",pKaH1,7.3,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1925,Nc1ccc2ccccc2n1,"InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)",pKaH1,7.78,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1925,Nc1ccc2ccccc2n1,"InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)",pKaH1,7.04,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1926,Nc1cnc2ccccc2c1,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",pKaH1,4.91,20,C=0.017,E3bg,Approximate,A39,, Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1926,Nc1cnc2ccccc2c1,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",pKaH1,5.13,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results, Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1926,Nc1cnc2ccccc2c1,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",pKaH1,4.73,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results, Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1926,Nc1cnc2ccccc2c1,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",pKaH1,4.94,20,C=0.002,E3bg,Approximate,A57,, Other measurements: G33,"quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH1,9.13,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH1,9.58,5.4,C=0.01,E3bg,Approximate,E23,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH1,8.68,35,C=0.01,E3bg,Approximate,E23,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH1,9.17,20,C=0.002,O,,H50,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1927,Nc1ccnc2ccccc12,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",pKaH2,-7.11,20,C=0.002,O,,H50,,,"quinoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1928,Nc1cccc2ncccc12,"InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2",pKaH1,5.42,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1928,Nc1cccc2ncccc12,"InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2",pKaH1,5.69,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1928,Nc1cccc2ncccc12,"InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2",pKaH1,5.27,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1928,Nc1cccc2ncccc12,"InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2",pKaH2,0.97,not_stated,"In aq. HCl solutions, values range from 0.6 to 1.5",O5,Approximate,H41,,,"quinoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin1929,Nc1ccc2ncccc2c1,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",pKaH1,5.59,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1929,Nc1ccc2ncccc2c1,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",pKaH1,5.91,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1929,Nc1ccc2ncccc2c1,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",pKaH1,5.45,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1929,Nc1ccc2ncccc2c1,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",pKaH2,1.63,not_stated,"In aq. HCl solutions, values range from 1.2 to 2.1",O5,Approximate,H41,,,"quinoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin1930,Nc1ccc2cccnc2c1,"InChI=1S/C9H8N2/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,10H2",pKaH1,6.61,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1931,Nc1cccc2cccnc12,"InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2",pKaH1,3.95,20,C=0.017,E3bg,Approximate,A39,,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1931,Nc1cccc2cccnc12,"InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2",pKaH1,4.21,5.4,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1931,Nc1cccc2cccnc12,"InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2",pKaH1,3.83,35,C=0.01,E3bg,Approximate,E23,Thermodynamic quantities are derived from the results,,"quinoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1931a,Nc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1,"InChI=1S/C17H15N3/c18-13-8-5-12(6-9-13)7-10-14-11-16(19)15-3-1-2-4-17(15)20-14/h1-11H,18H2,(H2,19,20)",pKaH1,~9.5,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-2-(p-aminostyryl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1932,Nc1ccnc2cc(Cl)ccc12,"InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)",pKaH1,8.23,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1932a,CCOc1ccc2nc(C=CC=Cc3ccccc3)cc(N)c2c1,"InChI=1S/C21H20N2O/c1-2-24-18-12-13-21-19(15-18)20(22)14-17(23-21)11-7-6-10-16-8-4-3-5-9-16/h3-15H,2H2,1H3,(H2,22,23)",pKaH1,~9.5,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-6-ethoxy-2-(δ-phenylbutadienyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1932b,CCOc1ccc2nc(C=Cc3ccccc3)cc(N)c2c1,"InChI=1S/C19H18N2O/c1-2-22-16-10-11-19-17(13-16)18(20)12-15(21-19)9-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,20,21)",pKaH1,~9.5,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-6-ethoxy-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1933,Nc1ccnc2c(O)cccc12,"InChI=1S/C9H8N2O/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h1-5,12H,(H2,10,11)",pKaH1,6.91,20,,No details,Uncertain,A44,,,"quinoline, 4-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1933,Nc1ccnc2c(O)cccc12,"InChI=1S/C9H8N2O/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h1-5,12H,(H2,10,11)",pKa1,10.71,20,,No details,Uncertain,A44,,,"quinoline, 4-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1934,Nc1ccc(O)c2ncccc12,"InChI=1S/C9H8N2O/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H,10H2",pKaH1,5.67,20,,No details,Uncertain,A44,,,"quinoline, 5-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1934,Nc1ccc(O)c2ncccc12,"InChI=1S/C9H8N2O/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H,10H2",pKa1,11.24,20,,No details,Uncertain,A44,,,"quinoline, 5-amino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1935,COc1ccc2nccc(N)c2c1,"InChI=1S/C10H10N2O/c1-13-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3,(H2,11,12)",pKaH1,8.93,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1936,COc1cc(N)c2ncccc2c1,"InChI=1S/C10H10N2O/c1-13-8-5-7-3-2-4-12-10(7)9(11)6-8/h2-6H,11H2,1H3",pKaH1,3.38,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1937,Cc1cc(N)c2ccccc2n1,"InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)",pKaH1,9.42,20,C=0.004,E3bg,Approximate,A39,,,"quinoline, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1937a,Cc1cc(C)c2nc(C)cc(N)c2c1,"InChI=1S/C12H14N2/c1-7-4-8(2)12-10(5-7)11(13)6-9(3)14-12/h4-6H,1-3H3,(H2,13,14)",pKaH1,10.4,20,No details,,Uncertain,A53a,,,"quinoline, 4-amino-2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1939,Brc1ccc2ccccc2n1,InChI=1S/C9H6BrN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,pKaH1,1.05,25,Corrected from results in 10% ethanol,O5,Uncertain,K43,,,"quinoline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,10% ethanol +perrin1940,Brc1cnc2ccccc2c1,InChI=1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.69,25,Chloroacetate buffers,O5,Approximate,B144,,,"quinoline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1940,Brc1cnc2ccccc2c1,InChI=1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.75,25,Corrected from results in 10% ethanol,O5,Uncertain,K43,,,"quinoline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1941,Brc1cccc2ncccc12,InChI=1S/C9H6BrN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,pKaH1,3.62,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,10% ethanol +perrin1942,Brc1ccc2ncccc2c1,InChI=1S/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,3.91,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 6-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1943,Brc1ccc2cccnc2c1,InChI=1S/C9H6BrN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,pKaH1,3.87,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 7-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1944,Brc1cccc2cccnc12,InChI=1S/C9H6BrN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,pKaH1,3.13,25,Corrected from results in 10% ethanol,O5,Uncertain,K37,,,"quinoline, 8-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1945,Clc1ccnc2ccc(Br)cc12,InChI=1S/C9H5BrClN/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H,pKaH1,2.83,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 6-bromo-4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol +perrin1946,Clc1ccnc2cc(Br)ccc12,InChI=1S/C9H5BrClN/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,pKaH1,2.83,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 7-bromo-4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol +perrin1947,CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12,"InChI=1S/C18H26BrN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",pKaH1,10.15,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 7-bromo-4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1947,CCN(CC)CCCC(C)Nc1ccnc2cc(Br)ccc12,"InChI=1S/C18H26BrN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",pKaH2,8.12,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 7-bromo-4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1948,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKb,11.49,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-bromo-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1948,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKaH2,6.7,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-bromo-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1949,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,"InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)",pKaH1,8.85,25,C=0.001,E3dg,Uncertain,K58,," For pKs of carboxyquinolines in 50% methanol at 25 deg. C, see ref. E21","quinoline, 2-butoxy-4-(2-diethylaminoethylcarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKaH1,1.9,18,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,HCl +perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.98,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.87,20,"C=0.03, I=0.055",E3bg,Approximate,W18,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKaH1,0.1,25,No details,,Uncertain,L65,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1950,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.97,25,No details,,Probably approximate,L65,,,"quinoline, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1951,O=C(O)c1ccc2ncccc2c1,"InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)",pKaH1,0.1,25,No details,,Uncertain,L65,,,"quinoline, 6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1951,O=C(O)c1ccc2ncccc2c1,"InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)",pKa1,4.82,25,No details,,Probably approximate,L65,,,"quinoline, 6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,2,18,"In aq. HCl solutions, I=0.5(NaCl)",O6,Uncertain,H54,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,HCl +perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKa1,6.77,25,"C=0.001, I=0.02",E3b,Approximate,H54,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,1.82,25,I=0.01 to 0.5,"E1cg, R4",Approximate,L64,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,1.82,25,I=0.01 to 0.5,,,L62,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1952,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKa1,6.87,25,I=0.01 to 0.5,,,L62,,,"quinoline, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1953,O=C(O)c1ccc(O)c2ncccc12,"InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)",pKaH1,4,20,pk1 and pk2 estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol +perrin1953,O=C(O)c1ccc(O)c2ncccc12,"InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)",pKa1,4.8,20,pk1 and pk2 estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol +perrin1953,O=C(O)c1ccc(O)c2ncccc12,"InChI=1S/C10H7NO3/c12-8-4-3-7(10(13)14)6-2-1-5-11-9(6)8/h1-5,12H,(H,13,14)",pKa2,9.32,20,pk1 and pk2 estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-carboxy-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol +perrin1954,Clc1cnc2ccccc2c1,InChI=1S/C9H6ClN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.63,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1955,Clc1ccnc2ccccc12,InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,pKaH1,3.72,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,8% ethanol +perrin1955,Clc1ccnc2ccccc12,InChI=1S/C9H6ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,pKaH1,3.68,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1956,Clc1cccc2ncccc12,InChI=1S/C9H6ClN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,pKaH1,3.65,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1957,Clc1ccc2ncccc2c1,InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,3.99,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1957,Clc1ccc2ncccc2c1,InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,4.1,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1957,Clc1ccc2ncccc2c1,InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,3.27,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1958,Clc1ccc2cccnc2c1,InChI=1S/C9H6ClN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,pKaH1,3.85,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 7-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1959,Clc1cccc2cccnc12,InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,pKaH1,3.12,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 8-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin1960,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,"InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",pKaH1,10.16,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1960,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,"InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",pKaH2,8.08,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1961,CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12,"InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-14(3)21-18-12-15(4)22-19-13-16(20)9-10-17(18)19/h9-10,12-14H,5-8,11H2,1-4H3,(H,21,22)",pKaH1,10.18,30,"I=0.1(NaCl), extrapolation from results in aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-2-methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1961,CCN(CC)CCCC(C)Nc1cc(C)nc2cc(Cl)ccc12,"InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-14(3)21-18-12-15(4)22-19-13-16(20)9-10-17(18)19/h9-10,12-14H,5-8,11H2,1-4H3,(H,21,22)",pKaH2,8.54,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-2-methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1962,CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12,"InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-15(4)22-19-14(3)13-21-18-12-16(20)9-10-17(18)19/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,21,22)",pKaH1,10.15,30,"I=0.1(NaCl), extrapolation from results in aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-3-methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1962,CCN(CC)CCCC(C)Nc1c(C)cnc2cc(Cl)ccc12,"InChI=1S/C19H28ClN3/c1-5-23(6-2)11-7-8-15(4)22-19-14(3)13-21-18-12-16(20)9-10-17(18)19/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,21,22)",pKaH2,7.28,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 7-chloro-4-(4-diethylamino-1-methyl)butylamino-3-methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1963,CCOc1ccc2nccc(Cl)c2c1,"InChI=1S/C11H10ClNO/c1-2-14-8-3-4-11-9(7-8)10(12)5-6-13-11/h3-7H,2H2,1H3",pKaH1,3.82,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol +perrin1964,Fc1ccc2nccc(Cl)c2c1,InChI=1S/C9H5ClFN/c10-8-3-4-12-9-2-1-6(11)5-7(8)9/h1-5H,pKaH1,2.95,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol +perrin1965,Fc1ccc2c(Cl)ccnc2c1,InChI=1S/C9H5ClFN/c10-8-3-4-12-9-5-6(11)1-2-7(8)9/h1-5H,pKaH1,3.04,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 4-chloro-7-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol +perrin1966,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,3.8,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol +perrin1966,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,8.7,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol +perrin1967,Oc1c(Cl)ccc2cccnc12,"InChI=1S/C9H6ClNO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H",pKaH1,4,20,pk1 estimated from results for ethanol solutions,,Uncertain,A44,,,"quinoline, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol +perrin1967,Oc1c(Cl)ccc2cccnc12,"InChI=1S/C9H6ClNO/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H",pKa1,7.7,20,pk1 estimated from results for ethanol solutions,,Uncertain,A44,,,"quinoline, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol +perrin1968,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKb,11.1,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-chloro-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin1968,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKaH2,6.8,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 7-chloro-8-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1969,COc1ccc2nccc(Cl)c2c1,"InChI=1S/C10H8ClNO/c1-13-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3",pKaH1,3.93,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol +perrin1970,COc1ccc2c(Cl)ccnc2c1,"InChI=1S/C10H8ClNO/c1-13-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3",pKaH1,4.32,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 4-chloro-7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol +perrin1971,Cc1ccc2nccc(Cl)c2c1,"InChI=1S/C10H8ClN/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3",pKaH1,3.96,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4-chloro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol +perrin1972,Cc1ccc2c(Cl)ccnc2c1,"InChI=1S/C10H8ClN/c1-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3",pKaH1,4,25,Predicted from additivity of substituent effects,,Uncertain,B3,,,"quinoline, 4-chloro-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin1973,Nc1cc(N)c2ccccc2n1,"InChI=1S/C9H9N3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,(H4,10,11,12)",pKaH1,9.4,20,C=0.025,E3bg,Approximate,A39,,,"quinoline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1974,Nc1cc(N)c2cccnc2c1O,"InChI=1S/C9H9N3O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,10-11H2",pKaH1,6.96,20,No details,,Uncertain,A44,,,"quinoline, 5,7-diamino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1974,Nc1cc(N)c2cccnc2c1O,"InChI=1S/C9H9N3O/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H,10-11H2",pKa1,10.83,20,No details,,Uncertain,A44,,,"quinoline, 5,7-diamino-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1975,Clc1ccc2nccc(Cl)c2c1,InChI=1S/C9H5Cl2N/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H,pKaH1,2.81,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B2,,,"quinoline, 4,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,8% ethanol +perrin1976,Clc1ccc2c(Cl)ccnc2c1,InChI=1S/C9H5Cl2N/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,pKaH1,2.8,25,Corrected from I=0.18 and 8% ethanol,O5,Approximate,B3,,,"quinoline, 4,7-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,8% ethanol +perrin1977,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKaH1,1.89,,,O,,N6,,,"quinoline, 5,7-dichloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1977,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKa1,7.62,,,O,,N6,,,"quinoline, 5,7-dichloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1978,CCN(CC)CCCCNc1ccnc2ccccc12,"InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)",pKaH1,10.25,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(4-diethylamino)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1978,CCN(CC)CCCCNc1ccnc2ccccc12,"InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)",pKaH2,8.8,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(4-diethylamino)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1978,CCN(CC)CCCCNc1ccnc2ccccc12,"InChI=1S/C17H25N3/c1-3-20(4-2)14-8-7-12-18-17-11-13-19-16-10-6-5-9-15(16)17/h5-6,9-11,13H,3-4,7-8,12,14H2,1-2H3,(H,18,19)",pKaH2,9.1,25,I variable,O5,Uncertain,G3,,,"quinoline, 4-(4-diethylamino)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1979,CCN(CC)CCNc1ccnc2ccccc12,"InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)",pKaH1,8.95,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1979,CCN(CC)CCNc1ccnc2ccccc12,"InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)",pKaH2,7.9,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1979,CCN(CC)CCNc1ccnc2ccccc12,"InChI=1S/C15H21N3/c1-3-18(4-2)12-11-17-15-9-10-16-14-8-6-5-7-13(14)15/h5-10H,3-4,11-12H2,1-2H3,(H,16,17)",pKaH2,8.1,25,I variable,O5,Uncertain,G3,,,"quinoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH1,10.25,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH2,8.85,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH2,9.05,25,I variable,O5,Uncertain,G3,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH1,10.2,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1980,CCN(CC)CCCC(C)Nc1ccnc2ccccc12,"InChI=1S/C18H27N3/c1-4-21(5-2)14-8-9-15(3)20-18-12-13-19-17-11-7-6-10-16(17)18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)",pKaH2,8.82,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-(4-diethylamino-1-methyl)butylamino-",['manual_no_smiles'],1,,perrin,,AH,, +perrin1981,CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)13-7-8-15(3)21-19-11-12-20-18-10-9-16(23-4)14-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)",pKaH1,10.2,30,"I=0.1(NaCl), extrapolation from aq. ethanol solutions",O5,Uncertain,I5,,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1981,CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)13-7-8-15(3)21-19-11-12-20-18-10-9-16(23-4)14-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)",pKaH2,8.73,30,I=0.1(NaCl),O5,Approximate,I5,,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1981,CCN(CC)CCCC(C)Nc1ccnc2ccc(OC)cc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)13-7-8-15(3)21-19-11-12-20-18-10-9-16(23-4)14-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,20,21)",pKaH2,-7.83,30,In aq. H2SO4 solutions,O6,Uncertain,I6,,,"quinoline, 4-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH1,10.2,30,"I=0.1, ""mixed"" constants",E3bg,Uncertain,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH2,3.48,30,"I=0.1, ""mixed"" constants",E3bg,Approximate,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH2,3.49,30,"I=0.1, ""mixed"" constant",O5,Approximate,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH3,-1.33,30,In aq. H2SO4 solutions,O6,Uncertain,I6,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH1,10.13,20,"I=0.0002 (K1), 0.009 (K2)",E3b,Approximate,C31,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1982,CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12,"InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3",pKaH2,3.39,20,"I=0.0002 (K1), 0.009 (K2)",E3b,Approximate,C31,,,"quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1983,CCN(CC)Cc1ccc2cccnc2c1O,"InChI=1S/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3",pKaH2,2.9,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1983,CCN(CC)Cc1ccc2cccnc2c1O,"InChI=1S/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3",pKaH1,7.2,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1983,CCN(CC)Cc1ccc2cccnc2c1O,"InChI=1S/C14H18N2O/c1-3-16(4-2)10-12-8-7-11-6-5-9-15-13(11)14(12)17/h5-9,17H,3-4,10H2,1-2H3",pKa1,11.3,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-diethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1984,CCN(CC)CCCNc1ccnc2ccccc12,"InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)",pKaH1,10,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(3-diethylamino)propylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1984,CCN(CC)CCCNc1ccnc2ccccc12,"InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)",pKaH2,8.55,25,"C=0.0004, equation for calculating pKs is only approximate",E3bg,Uncertain,G3,,,"quinoline, 4-(3-diethylamino)propylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1984,CCN(CC)CCCNc1ccnc2ccccc12,"InChI=1S/C16H23N3/c1-3-19(4-2)13-7-11-17-16-10-12-18-15-9-6-5-8-14(15)16/h5-6,8-10,12H,3-4,7,11,13H2,1-2H3,(H,17,18)",pKaH2,8.75,25,I variable,O5,Uncertain,G3,,,"quinoline, 4-(3-diethylamino)propylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1986,Cn1ccc(=N)c2ccccc21,"InChI=1S/C10H10N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h2-7,11H,1H3",pKaH1,12.4,21,"C=0.01, as hydriodide, ""mixed"" constant",E3bg,Uncertain,A67,,,"quinoline, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1987,Cn1c(=O)ccc2ccccc21,"InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3",pKaH1,-0.71,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"quinoline, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1988,Cn1ccc(=O)c2ccccc21,"InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3",pKaH1,2.36,30,"I=0.1, ""mixed"" constant",O5,Approximate,T14,,,"quinoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1989,Cn1cccc2c(=O)cccc1-2,"InChI=1S/C10H9NO/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h2-7H,1H3",pKaH1,6.09,20,C=0.01,E3bg,Approximate,M29,,,"quinoline, 1,5-dihydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1990,Cn1cccc2ccc(=O)cc1-2,"InChI=1S/C10H9NO/c1-11-6-2-3-8-4-5-9(12)7-10(8)11/h2-7H,1H3",pKaH1,5.53,20,C=0.01,E3bg,Approximate,M29,,,"quinoline, 1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1991,Cn1c(=S)ccc2ccccc21,"InChI=1S/C10H9NS/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3",pKaH1,-1.6,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"quinoline, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin1992,Cn1ccc(=S)c2ccccc21,"InChI=1S/C10H9NS/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3",pKaH1,0.56,20,C=2.5x10-5,O6,Uncertain,A28,,,"quinoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin1993,Oc1cc(O)c2ccccc2n1,"InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)",pKaH1,0.76,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,A50,,,"quinoline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin1993,Oc1cc(O)c2ccccc2n1,"InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)",pKa1,5.9,20,"C=10-4, buffer concn. 0.01M",O5,Approximate,A50,,,"quinoline, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin1994,Cc1cc2ccccc2nc1C,"InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)12-9(8)2/h3-7H,1-2H3",pKaH1,4.94,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1995,Cc1cc(C)c2ccccc2n1,"InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3",pKaH1,5.12,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1996,Cc1ccc2nc(C)ccc2c1,"InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3",pKaH1,6.1,25,pH-dependence of distribution between water and org. solvent,,Uncertain,G33,,,"quinoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1996,Cc1ccc2nc(C)ccc2c1,"InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3",pKaH1,5.46,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1997,Cc1ccc2ccc(C)nc2c1,"InChI=1S/C11H11N/c1-8-3-5-10-6-4-9(2)12-11(10)7-8/h3-7H,1-2H3",pKaH1,5.02,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1998,Cc1ccc2cccc(C)c2n1,"InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3",pKaH1,4.11,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin1999,CN(C)Cc1ccc2cccnc2c1O,"InChI=1S/C12H14N2O/c1-14(2)8-10-6-5-9-4-3-7-13-11(9)12(10)15/h3-7,15H,8H2,1-2H3",pKaH2,2.4,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1999,CN(C)Cc1ccc2cccnc2c1O,"InChI=1S/C12H14N2O/c1-14(2)8-10-6-5-9-4-3-7-13-11(9)12(10)15/h3-7,15H,8H2,1-2H3",pKaH1,7.8,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin1999,CN(C)Cc1ccc2cccnc2c1O,"InChI=1S/C12H14N2O/c1-14(2)8-10-6-5-9-4-3-7-13-11(9)12(10)15/h3-7,15H,8H2,1-2H3",pKa1,11,not_stated,,O5,Uncertain,P35,,,"quinoline, 7-dimethylaminomethyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2000,Fc1cnc2ccccc2c1,InChI=1S/C9H6FN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.64,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2000,Fc1cnc2ccccc2c1,InChI=1S/C9H6FN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,pKaH1,2.75,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2001,Fc1cccc2ncccc12,InChI=1S/C9H6FN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,pKaH1,3.95,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2001,Fc1cccc2ncccc12,InChI=1S/C9H6FN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,pKaH1,3.96,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2002,Fc1ccc2ncccc2c1,InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,4.31,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2002,Fc1ccc2ncccc2c1,InChI=1S/C9H6FN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,pKaH1,4.25,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2003,Fc1ccc2cccnc2c1,InChI=1S/C9H6FN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H,pKaH1,4.31,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 7-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2004,Fc1cccc2cccnc12,InChI=1S/C9H6FN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,pKaH1,3.34,25,Corrected from results in 10% ethanol,O5,Uncertain,M46,,,"quinoline, 8-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2004,Fc1cccc2cccnc12,InChI=1S/C9H6FN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,pKaH1,3.41,25,"From hydrolysis of hydrochloride, corrected from results in 10% ethanol",E3ag,Uncertain,M46,,,"quinoline, 8-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2005,Oc1ccc2ccccc2n1,"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",pKaH1,-0.31,20,C=5x10-4 in aq. H2SO4 solutions,O6,Approximate,A50,,,"quinoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2005,Oc1ccc2ccccc2n1,"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",pKa1,11.76,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2006,Oc1cnc2ccccc2c1,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKaH1,4.28,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2006,Oc1cnc2ccccc2c1,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKa1,8.08,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2006,Oc1cnc2ccccc2c1,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKaH1,4.18,25,In acetate buffers,O5,Approximate,B144,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2006,Oc1cnc2ccccc2c1,"InChI=1S/C9H7NO/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKa1,8.09,20,C=0.002,E3bg,Approximate,A57,,,"quinoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKaH1,2.23,20,"C=0.02 (pK1), 0.01 (pK2)",E3bg,Approximate,A50,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKa1,11.28,20,"C=0.02 (pK1), 0.01 (pK2)",E3bg,Approximate,A50,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, +perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKaH1,2.21,20,C=0.1,E3bg,Approximate,A31,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKaH1,2.34,20,"C=0.1, ""mixed"" constants",O5,Approximate,T14,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2007,Oc1ccnc2ccccc12,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKa1,11.06,20,"C=0.1, ""mixed"" constants",O5,Approximate,T14,,,"quinoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, +perrin2008,Oc1cccc2ncccc12,"InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H",pKaH1,5.18,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2008,Oc1cccc2ncccc12,"InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H",pKa1,8.56,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2009,Oc1ccc2ncccc2c1,"InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H",pKaH1,5.15,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2009,Oc1ccc2ncccc2c1,"InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H",pKa1,8.9,20,C=0.005,E3bg,Approximate,A50,,,"quinoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2010,Oc1ccc2cccnc2c1,"InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H",pKaH1,5.46,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2010,Oc1ccc2cccnc2c1,"InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H",pKa1,8.87,20,C=0.0025,E3bg,Approximate,A50,,,"quinoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.017,20,(c) I=0.009 to 1.3,"E3c, E3bg, R4",Reliable,N11,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.812,25,I=0.009 to 1.3,"E3c, E3bg, R4",Reliable,N11,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,4.91,25,"(c), I=0.002 to 4.0","O5, R4",Reliable,N11,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.814,25,"(c), I=0.002 to 4.0","O5, R4",Reliable,N11,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.11,20,C=0.004,E3bg,Approximate,A40,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.91,20,C=0.004,E3bg,Approximate,A40,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.09,20,I=0.02,E3bg,Approximate,L1,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.82,20,I=0.02,E3bg,Approximate,L1,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKb1,9.09,not_stated,I=0.02,O5,Uncertain,P36,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.71,not_stated,I=0.02,O5,Uncertain,P36,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,4.88,20,I=0.1,O5,Uncertain,I4,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+3, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.89,20,I=0.1,O5,Uncertain,I4,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20+3, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.13,20,I=0.1,Solubility,Uncertain,I4,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.82,20,I=0.1,Solubility,Uncertain,I4,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,4.5,18,Insufficient details,O,Uncertain,K49,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2011,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.7,18,Insufficient details,O,Uncertain,K49,," Other measurements: B43, D41","quinoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2012,Cc1cc2cccc(O)c2nc1C,"InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)12-8(7)2/h3-6,13H,1-2H3",pKaH1,5.87,25,"I=0.1, ""mixed"" constants",O5,Uncertain,P34,,,"quinoline, 8-hydroxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, +perrin2012,Cc1cc2cccc(O)c2nc1C,"InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)12-8(7)2/h3-6,13H,1-2H3",pKa1,10.2,25,"I=0.1, ""mixed"" constants",O5,Uncertain,P34,,,"quinoline, 8-hydroxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3, +perrin2013,Cc1cc(C)c2cccc(O)c2n1,"InChI=1S/C11H11NO/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3",pKb,7.8,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2013,Cc1cc(C)c2cccc(O)c2n1,"InChI=1S/C11H11NO/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3",pKaH2,10.6,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2014,Cc1cnc2c(O)cccc2c1C,"InChI=1S/C11H11NO/c1-7-6-12-11-9(8(7)2)4-3-5-10(11)13/h3-6,13H,1-2H3",pKb,8.2,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2014,Cc1cnc2c(O)cccc2c1C,"InChI=1S/C11H11NO/c1-7-6-12-11-9(8(7)2)4-3-5-10(11)13/h3-6,13H,1-2H3",pKaH2,10.05,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.514,25,I=0.009 to 1.2,"E3bg, R4",Approximate,N10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.417,25,I=0.009 to 1.2,"E3bg, R4",Approximate,N10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.61,,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.768,,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.42,50,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.267,50,I=0.009 to 1.2,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKb(conjugate),11.55,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2016,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.15,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-7-iodo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2017,Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKb1,8.45,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2017,Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKa1,10.31,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2017,Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKaH1,5.608,25,,E,,N7,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2017,Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKa1,10.161,25,,E,,N7,,,"quinoline, 8-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2018,Cc1cnc2c(O)cccc2c1,"InChI=1S/C10H9NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h2-6,12H,1H3",pKaH1,4.94,25,"I=0.1, ""mixed"" constant",O5,Uncertain,P34,,,"quinoline, 8-hydroxyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, +perrin2018,Cc1cnc2c(O)cccc2c1,"InChI=1S/C10H9NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h2-6,12H,1H3",pKa1,9.75,25,"I=0.1, ""mixed"" constant",O5,Uncertain,P34,,,"quinoline, 8-hydroxyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25+3, +perrin2019,Cc1ccnc2c(O)cccc12,"InChI=1S/C10H9NO/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3",pKb,8.44,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2019,Cc1ccnc2c(O)cccc12,"InChI=1S/C10H9NO/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3",pKaH2,9.99,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2022,Cc1cc(O)c2ncccc2c1S(=O)(=O)O,"InChI=1S/C10H9NO4S/c1-6-5-8(12)9-7(3-2-4-11-9)10(6)16(13,14)15/h2-5,12H,1H3,(H,13,14,15)",pKb,9.8,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-6-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2022,Cc1cc(O)c2ncccc2c1S(=O)(=O)O,"InChI=1S/C10H9NO4S/c1-6-5-8(12)9-7(3-2-4-11-9)10(6)16(13,14)15/h2-5,12H,1H3,(H,13,14,15)",pKaH2,8.7,not_stated,Visual comparisons,O5,Uncertain,F10,,,"quinoline, 8-hydroxy-6-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKaH1,3.41,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKa1,7.82,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKaH1,3.14,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKa1,7.494,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKaH1,2.98,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2023,O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1,"InChI=1S/C15H10N4O6S/c20-15-12(18-17-9-3-5-10(6-4-9)19(21)22)8-13(26(23,24)25)11-2-1-7-16-14(11)15/h1-8,20H,(H,23,24,25)",pKa1,7.254,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-(4-nitrophenylazo)-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2024,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKaH1,2.4,14,"I=0.1, solution was 2% in ethanol",O5,Uncertain,I12,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3,I=0.1 +perrin2024,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKa1,7.75,14,"I=0.1, solution was 2% in ethanol",O5,Uncertain,I12,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3,I=0.1 +perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKaH1,1.95,25,,"E, g",,N13,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKa1,5.75,25,,"E, g",,N13,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKaH1,1.93,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKa1,5.919,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKaH1,1.94,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2025,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKa1,5.605,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKaH1,3.65,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKa1,8.18,0,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKaH1,3.41,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKa1,7.845,25,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKaH1,3.27,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2026,O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12,"InChI=1S/C15H11N3O4S/c19-15-12(18-17-10-5-2-1-3-6-10)9-13(23(20,21)22)11-7-4-8-16-14(11)15/h1-9,19H,(H,20,21,22)",pKa1,7.61,50,,E,,U3,Thermodynamic quantities are derived from the results,,"quinoline, 8-hydroxy-7-phenylazo-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2027,Oc1c(CN2CCCCC2)ccc2cccnc12,"InChI=1S/C15H18N2O/c18-15-13(11-17-9-2-1-3-10-17)7-6-12-5-4-8-16-14(12)15/h4-8,18H,1-3,9-11H2",pKaH1,1.7,not_stated,,O5,Uncertain,P35,,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2027,Oc1c(CN2CCCCC2)ccc2cccnc12,"InChI=1S/C15H18N2O/c18-15-13(11-17-9-2-1-3-10-17)7-6-12-5-4-8-16-14(12)15/h4-8,18H,1-3,9-11H2",pKa1,6.6,not_stated,,O5,Uncertain,P35,,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2027,Oc1c(CN2CCCCC2)ccc2cccnc12,"InChI=1S/C15H18N2O/c18-15-13(11-17-9-2-1-3-10-17)7-6-12-5-4-8-16-14(12)15/h4-8,18H,1-3,9-11H2",pKaH2,10.9,not_stated,,O5,Uncertain,P35,,,"quinoline, 8-hydroxy-7-(1-piperidyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2028,COc1ccc2nccc(CC3CCCCN3O)c2c1,"InChI=1S/C16H20N2O2/c1-20-14-5-6-16-15(11-14)12(7-8-17-16)10-13-4-2-3-9-18(13)19/h5-8,11,13,19H,2-4,9-10H2,1H3",pKaH1,9.3,30,"I=0.1, ""mixed"" constants",E3bg,Uncertain,I6,,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2028,COc1ccc2nccc(CC3CCCCN3O)c2c1,"InChI=1S/C16H20N2O2/c1-20-14-5-6-16-15(11-14)12(7-8-17-16)10-13-4-2-3-9-18(13)19/h5-8,11,13,19H,2-4,9-10H2,1H3",pKaH2,4.36,30,"I=0.1, ""mixed"" constants",E3bg,Approximate,I6,,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2028,COc1ccc2nccc(CC3CCCCN3O)c2c1,"InChI=1S/C16H20N2O2/c1-20-14-5-6-16-15(11-14)12(7-8-17-16)10-13-4-2-3-9-18(13)19/h5-8,11,13,19H,2-4,9-10H2,1H3",pKaH2,4.34,30,"I=0.1, ""mixed"" constants",O5,Approximate,I6,,,"quinoline, 4-(hydroxy-2-piperidyl)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2029,CCCc1ccc(O)c2ncccc12,"InChI=1S/C12H13NO/c1-2-4-9-6-7-11(14)12-10(9)5-3-8-13-12/h3,5-8,14H,2,4H2,1H3",pKaH1,5,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 8-hydroxy-5-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol +perrin2029,CCCc1ccc(O)c2ncccc12,"InChI=1S/C12H13NO/c1-2-4-9-6-7-11(14)12-10(9)5-3-8-13-12/h3,5-8,14H,2,4H2,1H3",pKa1,9.7,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 8-hydroxy-5-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol +perrin2031,Oc1ccc(C(F)(F)F)c2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-3-4-8(15)9-6(7)2-1-5-14-9/h1-5,15H",pKaH1,1.8,25,"Corrected from results in 50% ethanol, pK2 could not be measured because of decomposition",E3bg,Uncertain,B43,,,"quinoline, 8-hydroxy-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2032,Oc1cc(C(F)(F)F)cc2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-4-6-2-1-3-14-9(6)8(15)5-7/h1-5,15H",pKaH1,2.6,25,Corrected from results in 50% ethanol,E3bg,Uncertain,B43,,,"quinoline, 8-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2032,Oc1cc(C(F)(F)F)cc2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-4-6-2-1-3-14-9(6)8(15)5-7/h1-5,15H",pKa1,10.1,25,I=0.05,E3bg,Uncertain,B43,,,"quinoline, 8-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2033,Oc1c(C(F)(F)F)ccc2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-4-3-6-2-1-5-14-8(6)9(7)15/h1-5,15H",pKaH1,2.4,25,Corrected from results in 50% ethanol,E3bg,Uncertain,B43,," For pKs of some 5-substituted 8-hydroxyquinolines in 50 and 75% dioxan, see ref. T11","quinoline, 8-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2033,Oc1c(C(F)(F)F)ccc2cccnc12,"InChI=1S/C10H6F3NO/c11-10(12,13)7-4-3-6-2-1-5-14-8(6)9(7)15/h1-5,15H",pKa1,9.08,25,I=0.05,E3bg,Uncertain,B43,," For pKs of some 5-substituted 8-hydroxyquinolines in 50 and 75% dioxan, see ref. T11","quinoline, 8-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2034,COc1cc(NC(C)CCCNC(C)C)c2ncccc2c1,"InChI=1S/C18H27N3O/c1-13(2)19-9-5-7-14(3)21-17-12-16(22-4)11-15-8-6-10-20-18(15)17/h6,8,10-14,19,21H,5,7,9H2,1-4H3",pKaH1,8.29,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-(4-isopropylamino-1-methyl)butylamino-6-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2035,COc1cc(NCCCCC(C)NC(C)C)c2ncccc2c1,"InChI=1S/C19H29N3O/c1-14(2)22-15(3)8-5-6-10-20-18-13-17(23-4)12-16-9-7-11-21-19(16)18/h7,9,11-15,20,22H,5-6,8,10H2,1-4H3",pKaH1,8.13,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-(5-isopropylamino-5-methylpentylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2036,COc1cc(NCCCCCNC(C)C)c2ncccc2c1,"InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3",pKaH1,8.22,70.1,"I=1.91(K2SO4), ""mixed"" constant",E3bg,Uncertain,E20,,,"quinoline, 8-(5-isopropylamino)pentylamino-6-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2037,Sc1ccc2ccccc2n1,"InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",pKaH1,-1.44,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A28,,,"quinoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2037,Sc1ccc2ccccc2n1,"InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",pKa1,10.25,20,C=10-4,O5,Approximate,A28,,,"quinoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2038,Sc1cnc2ccccc2c1,"InChI=1S/C9H7NS/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKaH1,2.29,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2038,Sc1cnc2ccccc2c1,"InChI=1S/C9H7NS/c11-8-5-7-3-1-2-4-9(7)10-6-8/h1-6,11H",pKa1,6.17,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2039,Sc1ccnc2ccccc12,"InChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKaH1,0.77,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A28,,,"quinoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2039,Sc1ccnc2ccccc12,"InChI=1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",pKa1,8.87,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2040,Sc1cccc2ncccc12,"InChI=1S/C9H7NS/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H",pKaH1,3.27,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2040,Sc1cccc2ncccc12,"InChI=1S/C9H7NS/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H",pKa1,6.52,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2041,Sc1ccc2ncccc2c1,"InChI=1S/C9H7NS/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H",pKaH1,3.91,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2041,Sc1ccc2ncccc2c1,"InChI=1S/C9H7NS/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H",pKa1,6.5,20,C=2.5x10-5,O5,Uncertain,A28,,,"quinoline, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2042,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2.01,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2042,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.33,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2043,CN1CC(S)=Cc2ccccc21,"InChI=1S/C10H11NS/c1-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-6,12H,7H2,1H3",pKaH1,2.36,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2044,CN1CC=Cc2c(S)cccc21,"InChI=1S/C10H11NS/c1-11-7-3-4-8-9(11)5-2-6-10(8)12/h2-6,12H,7H2,1H3",pKaH1,3.18,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2045,CN1CC=Cc2cc(S)ccc21,"InChI=1S/C10H11NS/c1-11-6-2-3-8-7-9(12)4-5-10(8)11/h2-5,7,12H,6H2,1H3",pKaH1,4.08,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 6-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2046,COc1ccc2ccccc2n1,"InChI=1S/C10H9NO/c1-12-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3",pKaH1,3.16,20,C=0.001,E3bg,Approximate,A50,,,"quinoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2047,COc1ccnc2ccccc12,"InChI=1S/C10H9NO/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3",pKaH1,6.45,30,"I=0.1, ""mixed"" constant",O5,Approximate,T14,,,"quinoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2048,COc1ccc2ncccc2c1,"InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3",pKaH1,5.03,20,C=0.01,E3bg,Approximate,M29,,,"quinoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2049,COc1cccc2cccnc12,"InChI=1S/C10H9NO/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKb,8.99,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin2050,COc1cccc2ccc(C)nc12,"InChI=1S/C11H11NO/c1-8-6-7-9-4-3-5-10(13-2)11(9)12-8/h3-7H,1-2H3",pKb,8.3,not_stated,,O5,Uncertain,P36,,,"quinoline, 8-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, +perrin2051,COC(=O)c1ccc2ccccc2n1,"InChI=1S/C11H9NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3",pKaH1,1.748,25,,E3bg,Reliable,L65,,,"quinoline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2051,COC(=O)c1ccc2ccccc2n1,"InChI=1S/C11H9NO2/c1-14-11(13)10-7-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3",pKaH1,1.761,25,,O5,Reliable,L65,,,"quinoline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2052,COC(=O)c1ccc2ncccc2c1,"InChI=1S/C11H9NO2/c1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3",pKaH1,3.8,25,,O5,Approximate,L65,,,"quinoline, 6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.71,22,"C=0.005, I=0.005",E3dg,Approximate,P57,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+2, +perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.83,20,Acetate buffers,O5,Approximate,R15,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.65,25,Insufficient details,E3b,Uncertain,P9,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.42,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2053,Cc1ccc2ccccc2n1,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",pKaH1,5.69,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,, Other measurement: G33,"quinoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2054,Cc1cnc2ccccc2c1,"InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3",pKaH1,5.17,20,Acetate buffers,O5,Approximate,R15,,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2054,Cc1cnc2ccccc2c1,"InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3",pKaH1,5.14,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2054,Cc1cnc2ccccc2c1,"InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3",pKaH1,4.54,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2055,Cc1ccnc2ccccc12,"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3",pKaH1,5.67,20,Acetate buffers,O5,Approximate,R15,, Other measurement: G33,"quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2055,Cc1ccnc2ccccc12,"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3",pKaH1,5.2,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,, Other measurement: G33,"quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2055,Cc1ccnc2ccccc12,"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3",pKaH1,5.59,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,, Other measurement: G33,"quinoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2056,Cc1cccc2ncccc12,"InChI=1S/C10H9N/c1-8-4-2-6-10-9(8)5-3-7-11-10/h2-7H,1H3",pKaH1,5.2,20,Acetate buffers,O5,Approximate,R15,,,"quinoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2056,Cc1cccc2ncccc12,"InChI=1S/C10H9N/c1-8-4-2-6-10-9(8)5-3-7-11-10/h2-7H,1H3",pKaH1,4.62,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2057,Cc1ccc2ncccc2c1,"InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3",pKaH1,5.22,20,Acetate buffers,O5,Approximate,R15,, Other measurement: G33,"quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2057,Cc1ccc2ncccc2c1,"InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3",pKaH1,4.92,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,, Other measurement: G33,"quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2057,Cc1ccc2ncccc2c1,"InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3",pKaH1,5.15,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,, Other measurement: G33,"quinoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2058,Cc1ccc2cccnc2c1,"InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3",pKaH1,5.34,20,Acetate buffers,O5,Approximate,R15,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2058,Cc1ccc2cccnc2c1,"InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3",pKaH1,5.08,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2058,Cc1ccc2cccnc2c1,"InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3",pKaH1,5.29,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2058,Cc1ccc2cccnc2c1,"InChI=1S/C10H9N/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3",pKaH1,8.72,not_stated,Corrected from results in 10% ethanol,"E, quinh.",Uncertain,P45,,,"quinoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2059,Cc1cccc2cccnc12,"InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3",pKaH1,5.05,20,Acetate buffers,O5,Approximate,R15,, Other measurement: G33,"quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2059,Cc1cccc2cccnc12,"InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3",pKaH1,4.6,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,, Other measurement: G33,"quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2059,Cc1cccc2cccnc12,"InChI=1S/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3",pKaH1,4.91,25,Corrected from results in 10% ethanol,O5,Uncertain,K42,, Other measurement: G33,"quinoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,10% ethanol +perrin2060,CSc1ccc2ccccc2n1,"InChI=1S/C10H9NS/c1-12-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3",pKaH1,3.67,20,C=5x10-5,O5,Approximate,A28,,,"quinoline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2061,CSc1cnc2ccccc2c1,"InChI=1S/C10H9NS/c1-12-9-6-8-4-2-3-5-10(8)11-7-9/h2-7H,1H3",pKaH1,3.84,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2062,CSc1ccnc2ccccc12,"InChI=1S/C10H9NS/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3",pKaH1,5.85,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2063,CSc1cccc2ncccc12,"InChI=1S/C10H9NS/c1-12-10-6-2-5-9-8(10)4-3-7-11-9/h2-7H,1H3",pKaH1,4.46,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2064,CSc1ccc2ncccc2c1,"InChI=1S/C10H9NS/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3",pKaH1,4.71,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2065,CSc1cccc2cccnc12,"InChI=1S/C10H9NS/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKaH1,3.46,20,C=2.5x10-5,O5,Approximate,A28,,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2066,O=[N+]([O-])c1cnc2ccccc2c1,InChI=1S/C9H6N2O2/c12-11(13)8-5-7-3-1-2-4-9(7)10-6-8/h1-6H,pKaH1,1.03,25,In aq. H2SO4 solutions,O6,Approximate,B144,,,"quinoline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin2067,O=[N+]([O-])c1cccc2ncccc12,InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H,pKaH1,2.69,20,C=4x10-5,O5,Approximate,A72,,,"quinoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2068,O=[N+]([O-])c1ccc2ncccc2c1,InChI=1S/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6H,pKaH1,2.72,20,C=4x10-5,O5,Approximate,A72,,,"quinoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2069,O=[N+]([O-])c1ccc2cccnc2c1,InChI=1S/C9H6N2O2/c12-11(13)8-4-3-7-2-1-5-10-9(7)6-8/h1-6H,pKaH1,2.4,20,C=8x10-5,O5,Approximate,A72,,,"quinoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2070,O=[N+]([O-])c1cccc2cccnc12,InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,pKaH1,2.55,20,C=1.5x10-4,O5,Approximate,A72,,,"quinoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2071,c1ccc2c(c1)CCCN2,"InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2",pKaH1,5.03,not_stated,"C=0.002, as hydrochloride",E,Uncertain,K3,,,"quinoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2072,Oc1cccc2c1NCCC2,"InChI=1S/C9H11NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKaH1,5.5,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 1,2,3,4-tetrahydro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol +perrin2072,Oc1cccc2c1NCCC2,"InChI=1S/C9H11NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKa1,9.4,20,Estimated from results for 50% ethanol solutions,,Uncertain,A44,,,"quinoline, 1,2,3,4-tetrahydro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,ethanol +perrin2073,FC(F)(F)c1cccc2ncccc12,"InChI=1S/C10H6F3N/c11-10(12,13)8-4-1-5-9-7(8)3-2-6-14-9/h1-6H",pKb,10.9,,No details,"E, quinh.",Uncertain,P45,,,"quinoline, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2074,FC(F)(F)c1ccc2cccnc2c1,"InChI=1S/C10H6F3N/c11-10(12,13)8-4-3-7-2-1-5-14-9(7)6-8/h1-6H",pKb,10.84,,No details,"E, quinh.",Uncertain,P45,,,"quinoline, 7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2075,Cc1cc2cccc(C)c2nc1C,"InChI=1S/C12H13N/c1-8-5-4-6-11-7-9(2)10(3)13-12(8)11/h4-7H,1-3H3",pKaH1,4.42,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,3,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2076,Cc1cc(C)c2cccc(C)c2n1,"InChI=1S/C12H13N/c1-8-5-4-6-11-9(2)7-10(3)13-12(8)11/h4-7H,1-3H3",pKaH1,4.48,25,"From hydrolysis of perchlorate, quinhydrone electrode",E3a,Uncertain,F11,,,"quinoline, 2,4,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2079,CN1CC(=O)Cc2ccccc21,"InChI=1S/C10H11NO/c1-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-5H,6-7H2,1H3",pKaH1,5.39,20,C=0.01,E3bg,Approximate,M29,,,1-Methyl-3-quinolone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2082,ON=Cc1ccnc2ccccc12,"InChI=1S/C10H8N2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7,13H",pKaH1,4.52,20,"C=10-4, 0.01M acetate and borate buffers",O5,Approximate,M31,,,Quinoline-4-aldoxime,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2082,ON=Cc1ccnc2ccccc12,"InChI=1S/C10H8N2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7,13H",pKa1,10.46,20,"C=10-4, 0.01M acetate and borate buffers",O5,Approximate,M31,,,Quinoline-4-aldoxime,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2084,[O-][n+]1cccc2ccccc21,InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,pKaH1,0.7,,,O,,K63,,,Quinoline 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2085,Nc1cc[n+]([O-])c2ccccc12,"InChI=1S/C9H8N2O/c10-8-5-6-11(12)9-4-2-1-3-7(8)9/h1-6H,10H2",pKaH2,-6.55,,In aq. H2SO4 solutions,O,,H50,,,"Quinoline 1-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2086,[O-][n+]1c(O)ccc2ccccc21,"InChI=1S/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11H",pKaH1,<1,20,,E3bg,Uncertain,A52,,,"Quinoline 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2086,[O-][n+]1c(O)ccc2ccccc21,"InChI=1S/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11H",pKa1,6.89,20,,E3bg,Approximate,A52,,,"Quinoline 1-oxide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2087,C1CN2CCC1CC2,"InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2",pKaH1,11.49,0,"I not given, ""mixed"" constant",E3dg,Uncertain,P10,,,Quinuclidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2087,C1CN2CCC1CC2,"InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2",pKaH1,10.65,22,No details,,Uncertain,W20,,,Quinuclidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2087,C1CN2CCC1CC2,"InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2",pKaH1,10.95,25,No details,,Uncertain,G58,,,Quinuclidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2088,NC(=O)C1CN2CCC1CC2,"InChI=1S/C8H14N2O/c9-8(11)7-5-10-3-1-6(7)2-4-10/h6-7H,1-5H2,(H2,9,11)",pKaH1,9.67,25,No details,,Uncertain,G58,,,"quinuclidine, 3-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2089,N#CC1CN2CCC1CC2,"InChI=1S/C8H12N2/c9-5-8-6-10-3-1-7(8)2-4-10/h7-8H,1-4,6H2",pKaH1,7.81,25,No details,,Uncertain,G58,,,"quinuclidine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2090,CN(C)c1ccc(C2CN3CCC2CC3)cc1,"InChI=1S/C15H22N2/c1-16(2)14-5-3-12(4-6-14)15-11-17-9-7-13(15)8-10-17/h3-6,13,15H,7-11H2,1-2H3",pKaH1,10.29,25,No details,,Uncertain,G58,,,"quinuclidine, 3-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2091,COC(=O)C1CN2CCC1CC2,"InChI=1S/C9H15NO2/c1-12-9(11)8-6-10-4-2-7(8)3-5-10/h7-8H,2-6H2,1H3",pKaH1,9.4,25,No details,,Uncertain,G58,,,"quinuclidine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2092,c1ccc(C2CN3CCC2CC3)cc1,"InChI=1S/C13H17N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-5,12-13H,6-10H2",pKaH1,10.23,25,No details,,Uncertain,G58,,,"quinuclidine, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.532,25,I=0.004 to 0.008,E3bh,Reliable,S29,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.68,20,"I=0.15, concentration constant",,Approximate,H40,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.48,20,C=0.025,E3bg,Approximate,A39,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.3,20,C=0.025,E3bg,Uncertain,A39,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.55,25,"Self buffers, I<10-4",O5,Approximate,W4,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.78,25,From hydrolytic equilibria,"O7, R4",Uncertain,W4,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.53,18,C=0.01,E3bg,Approximate,D14,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+1, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.48,25,C=0.01,E3bg,Approximate,D14,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.43,25,C=0.01,E,,P7,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,11.7,25,C=0.01,E,,P7,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKb1,8.6,,C=0.01,E,,E15,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.7,,C=0.01,E,,E15,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,6,4,I=0.16 (NaNO3) fH+ assumed equal to 0.81,E3dg,Uncertain,L5,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,4+1, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.58,25,I=0.16 (NaNO3) fH+ assumed equal to 0.81,E3dg,Uncertain,L5,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2101,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.36,35,I=0.16 (NaNO3) fH+ assumed equal to 0.81,E3dg,Uncertain,L5,," Other measurement: T5 +For pKs of substituted benzimidazoles in 50% dioxan at 25 deg. C, see refs. L3, L7, L8; for pKs in 28.5% ethanol, see ref. 136",Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2102,Nc1nc2ccccc2[nH]1,"InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)",pKaH1,7.51,20,C=0.007,E3bg,Approximate,A39,,,"benzimidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2103,Nc1cccc2[nH]cnc12,"InChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKb1,8.7,,,E,,E15,,,"benzimidazole, 4-amino-",['manual_inconsistent'],1,,perrin,,B,, +perrin2103,Nc1cccc2[nH]cnc12,"InChI=1S/C7H7N3/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKb2,12.5,,,E,,E15,,,"benzimidazole, 4-amino-",['manual_inconsistent'],1,,perrin,,B,, +perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKaH2,3.04,25,"C=0.005, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKaH1,6.07,25,"C=0.005, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKb2,10.7,,"C=0.005, as dihydrochloride",E,,E15,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,B,, +perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKb1,7.4,,"C=0.005, as dihydrochloride",E,,E15,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,B,, +perrin2104,Nc1ccc2[nH]cnc2c1,"InChI=1S/C7H7N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,8H2,(H,9,10)",pKa1,11.2,,"C=0.005, as dihydrochloride",E,,E15,,,"benzimidazole, 5-amino-",['manual_inconsistent'],1,,perrin,,A,, +perrin2105,Nc1cccc2[nH]c(Cc3ccccc3)nc12,"InChI=1S/C14H13N3/c15-11-7-4-8-12-14(11)17-13(16-12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,17)",pKb1,8.6,,,E,,E13,,,"benzimidazole, 4-amino-2-benzyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2105,Nc1cccc2[nH]c(Cc3ccccc3)nc12,"InChI=1S/C14H13N3/c15-11-7-4-8-12-14(11)17-13(16-12)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,17)",pKb2,11.9,,,E,,E13,,,"benzimidazole, 4-amino-2-benzyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2106,Nc1ccc2[nH]c(Cc3ccccc3)nc2c1,"InChI=1S/C14H13N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)",pKb1,7.6,,,E,,E13,,,"benzimidazole, 5-amino-2-benzyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2106,Nc1ccc2[nH]c(Cc3ccccc3)nc2c1,"InChI=1S/C14H13N3/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)",pKb2,10.7,,,E,,E13,,,"benzimidazole, 5-amino-2-benzyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2107,Cc1nc2cccc(N)c2n1C,"InChI=1S/C9H11N3/c1-6-11-8-5-3-4-7(10)9(8)12(6)2/h3-5H,10H2,1-2H3",pKaH1,6.66,,,E3,,E14,,,"benzimidazole, 4-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2107,Cc1nc2cccc(N)c2n1C,"InChI=1S/C9H11N3/c1-6-11-8-5-3-4-7(10)9(8)12(6)2/h3-5H,10H2,1-2H3",pKaH2,2.35,,,E3,,E14,,,"benzimidazole, 4-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2108,Cc1nc2cc(N)ccc2n1C,"InChI=1S/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3",pKaH1,7,,,E3,,E14,,,"benzimidazole, 5-amino-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2108,Cc1nc2cc(N)ccc2n1C,"InChI=1S/C9H11N3/c1-6-11-8-5-7(10)3-4-9(8)12(6)2/h3-5H,10H2,1-2H3",pKaH2,3.38,,,E3,,E14,,,"benzimidazole, 5-amino-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2109,NCCn1cnc2ccccc21,"InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2",pKaH1,8.2,20,"C=0.005, as dihydrochloride",E3bg,Approximate,A18,,,"benzimidazole, (2-aminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2109,NCCn1cnc2ccccc21,"InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2",pKaH2,4.27,20,"C=0.005, as dihydrochloride",E3bg,Approximate,A18,,,"benzimidazole, (2-aminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2110,NCc1nc2ccccc2[nH]1,"InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)",pKaH1,7.69,20,I=0.1 (KCl),E1ch,Approximate,I13,,,"benzimidazole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2110,NCc1nc2ccccc2[nH]1,"InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)",pKaH2,3.46,20,I=0.1 (KCl),E1ch,Approximate,I13,,,"benzimidazole, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2111,Cc1nc2c(N)cccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKb1,8.1,,,E,,E13,,,"benzimidazole, 4-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2111,Cc1nc2c(N)cccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-4-2-3-6(9)8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKb2,12.3,,,E,,E13,,,"benzimidazole, 4-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2112,Cn1cnc2cccc(N)c21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-2-3-6(9)8(7)11/h2-5H,9H2,1H3",pKaH1,5.79,,,E3,,E14,,,"benzimidazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2112,Cn1cnc2cccc(N)c21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-2-3-6(9)8(7)11/h2-5H,9H2,1H3",pKaH2,2.36,,,E3,,E14,,,"benzimidazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2113,Cn1cnc2cc(N)ccc21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3",pKaH1,6.31,25,"C=0.01, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2113,Cn1cnc2cc(N)ccc21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3",pKaH2,2.86,25,"C=0.01, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2113,Cn1cnc2cc(N)ccc21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3",pKaH1,6.21,,"C=0.01, as dihydrochloride",E3,,E14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2113,Cn1cnc2cc(N)ccc21,"InChI=1S/C8H9N3/c1-11-5-10-7-4-6(9)2-3-8(7)11/h2-5H,9H2,1H3",pKaH2,3.29,,"C=0.01, as dihydrochloride",E3,,E14,,,"benzimidazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2114,Cc1nc2cc(N)ccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,6.77,25,"C=0.005, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin2114,Cc1nc2cc(N)ccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKaH2,3.42,25,"C=0.005, as dihydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 5-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin2114,Cc1nc2cc(N)ccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKb1,7.1,,"C=0.005, as dihydrochloride",E,,E14,,,"benzimidazole, 5-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2114,Cc1nc2cc(N)ccc2[nH]1,"InChI=1S/C8H9N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,9H2,1H3,(H,10,11)",pKb2,11.2,,"C=0.005, as dihydrochloride",E,,E14,,,"benzimidazole, 5-amino-2-methyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2119,c1ccc(Cc2nc3ccccc3[nH]2)cc1,"InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)",pKb1,8.9,,,E,,E15,,,"benzimidazole, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin2119,c1ccc(Cc2nc3ccccc3[nH]2)cc1,"InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)",pKaH2,12.7,,,E,,E15,,,"benzimidazole, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2120,Cc1ccc2nc(Cc3ccccc3)[nH]c2c1,"InChI=1S/C15H14N2/c1-11-7-8-13-14(9-11)17-15(16-13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)",pKb1,8,,,E,,E15,,,"benzimidazole, 2-benzyl-6-methyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2120,Cc1ccc2nc(Cc3ccccc3)[nH]c2c1,"InChI=1S/C15H14N2/c1-11-7-8-13-14(9-11)17-15(16-13)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)",pKaH2,11.2,,,E,,E15,,,"benzimidazole, 2-benzyl-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2121,CCCCn1cnc2ccccc21,"InChI=1S/C11H14N2/c1-2-3-8-13-9-12-10-6-4-5-7-11(10)13/h4-7,9H,2-3,8H2,1H3",pKaH1,5.29,25,C=0.004,E3bg,Approximate,D14,,,"benzimidazole, 1-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2122,Clc1nc2ccccc2[nH]1,"InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)",pKb1,11.4,9.6,,E,,E15,,,"benzimidazole, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin2122,Clc1nc2ccccc2[nH]1,"InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)",pKaH2,9.6,9.6,,E,,E15,,,"benzimidazole, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2124,N#CCCn1cnc2ccccc21,"InChI=1S/C10H9N3/c11-6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,7H2",pKb,9.7,,,E,,E15,,,"benzimidazole, 1-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin2125,Cc1nc2ccccc2n1CCC#N,"InChI=1S/C11H11N3/c1-9-13-10-5-2-3-6-11(10)14(9)8-4-7-12/h2-3,5-6H,4,8H2,1H3",pKb,8.3,,,E,,E15,,,"benzimidazole, 1-cyanoethyl-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin2126,Cc1nc2cc(N)c(N)cc2[nH]1,"InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)",pKb1,11.9,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2126,Cc1nc2cc(N)c(N)cc2[nH]1,"InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)",pKb2,10.7,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2126,Cc1nc2cc(N)c(N)cc2[nH]1,"InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)",pKb3,6.5,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2126,Cc1nc2cc(N)c(N)cc2[nH]1,"InChI=1S/C8H10N4/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,9-10H2,1H3,(H,11,12)",pKaH4,10.9,,,E,,E15,,,"benzimidazole, 5,6-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2127,CCN(CC)CCc1nc2ccccc2[nH]1,"InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)",pKb1,11.3,,,E,,E15,,,"benzimidazole, 2-diethylaminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin2127,CCN(CC)CCc1nc2ccccc2[nH]1,"InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)",pKb2,6.2,,,E,,E15,,,"benzimidazole, 2-diethylaminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin2127,CCN(CC)CCc1nc2ccccc2[nH]1,"InChI=1S/C13H19N3/c1-3-16(4-2)10-9-13-14-11-7-5-6-8-12(11)15-13/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)",pKaH3,12.1,,,E,,E15,,,"benzimidazole, 2-diethylaminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2128,Cc1nc2ccccc2n1C,"InChI=1S/C9H10N2/c1-7-10-8-5-3-4-6-9(8)11(7)2/h3-6H,1-2H3",pKaH1,6.55,,,E3,,E14,,,"benzimidazole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2129,Cc1ccc2nc(C)[nH]c2c1,"InChI=1S/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)",pKb1,8,,,E,,E15,,,"benzimidazole, 2,6-dimethyl-",['manual_inconsistent'],1,,perrin,,B,, +perrin2129,Cc1ccc2nc(C)[nH]c2c1,"InChI=1S/C9H10N2/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3,(H,10,11)",pKaH2,11.2,,,E,,E15,,,"benzimidazole, 2,6-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2130,Cc1cc2nc[nH]c2cc1C,"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",pKaH1,5.96,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin2130,Cc1cc2nc[nH]c2cc1C,"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",pKaH1,6.09,20,C=0.002,E3bg,Approximate,B119,,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2130,Cc1cc2nc[nH]c2cc1C,"InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)",pKa1,12.52,20,No details,E3bg,Uncertain,B119,,,"benzimidazole, 5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2131,CN(C)c1nc2ccccc2[nH]1,"InChI=1S/C9H11N3/c1-12(2)9-10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H3,(H,10,11)",pKb1,6.6,,,E,,E15,,,"benzimidazole, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin2131,CN(C)c1nc2ccccc2[nH]1,"InChI=1S/C9H11N3/c1-12(2)9-10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H3,(H,10,11)",pKaH2,11.5,,,E,,E15,,,"benzimidazole, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2132,Cc1nc2cc([N+](=O)[O-])ccc2n1C,"InChI=1S/C9H9N3O2/c1-6-10-8-5-7(12(13)14)3-4-9(8)11(6)2/h3-5H,1-2H3",pKaH1,4.4,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1,2-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2133,Cc1nc2ccc([N+](=O)[O-])cc2n1C,"InChI=1S/C9H9N3O2/c1-6-10-8-4-3-7(12(13)14)5-9(8)11(6)2/h3-5H,1-2H3",pKaH1,4.2,25,"In mono-, di-, and trichloracetate buffers",O5,Approximate,R19,,,"benzimidazole, 1,2-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2134,Cc1cc2ncn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2cc1C,"InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(17)5-20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14-/m1/s1",pKaH1,4.68,25,C=0.002,E3bg,Approximate,D14,,,"5,6-dimethyl-1-β-D-ribopyranosyl, - Benzimidazole-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,25+1, +perrin2135,CCn1cnc2ccccc21,"InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3",pKaH1,5.59,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2135,CCn1cnc2ccccc21,"InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3",pKaH1,5.67,25,"C=0.008, as hydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2136,CCc1nc2ccccc2[nH]1,"InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)",pKaH1,6.18,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2136,CCc1nc2ccccc2[nH]1,"InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)",pKaH1,6.9,4,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,4+1, +perrin2136,CCc1nc2ccccc2[nH]1,"InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)",pKaH1,6.27,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2136,CCc1nc2ccccc2[nH]1,"InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)",pKaH1,6.14,35,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2137,OC[C@H]1O[C@@H](n2cnc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C13H16N2O5/c16-5-9-10(17)11(18)12(19)13(20-9)15-6-14-7-3-1-2-4-8(7)15/h1-4,6,9-13,16-19H,5H2/t9-,10-,11+,12-,13-/m1/s1",pKaH1,3.97,25,"C=0.01, as hydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-glucopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2138,Cc1cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1C,"InChI=1S/C15H20N2O5/c1-7-3-9-10(4-8(7)2)17(6-16-9)15-14(21)13(20)12(19)11(5-18)22-15/h3-4,6,11-15,18-21H,5H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1",pKaH1,4.6,25,C=0.007,E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-glucopyranosyl-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2139,Cc1ccc2c(c1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C14H18N2O5/c1-7-2-3-9-8(4-7)15-6-16(9)14-13(20)12(19)11(18)10(5-17)21-14/h2-4,6,10-14,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1",pKaH1,4.29,25,C=0.006,E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-glucopyranosyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2140,Oc1nc2ccccc2[nH]1,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKb1,11.6,,C=5x10-5,E,,E15,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2140,Oc1nc2ccccc2[nH]1,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,12.7,,C=5x10-5,E,,E15,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2140,Oc1nc2ccccc2[nH]1,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKaH1,-1.7,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,B113,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2140,Oc1nc2ccccc2[nH]1,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,11.99,20,C=5x10-5,O5,Approximate,B113,,,"benzimidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2141,OCCn1cnc2ccccc21,"InChI=1S/C9H10N2O/c12-6-5-11-7-10-8-3-1-2-4-9(8)11/h1-4,7,12H,5-6H2",pKaH1,5.26,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2142,OCn1cnc2ccccc21,"InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2",pKaH1,5.41,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2143,OCc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)",pKb1,8.4,,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E,,E15,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2143,OCc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)",pKa1,10.6,,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E,,E15,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2143,OCc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)",pKaH1,5.4,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2143,OCc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)",pKa1,11.55,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2144,Cn1c(CO)nc2ccccc21,"InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3",pKaH1,5.55,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2144,Cn1c(CO)nc2ccccc21,"InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3",pKa1,11.45,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-hydroxymethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2145,CC(C)n1cnc2ccccc21,"InChI=1S/C10H12N2/c1-8(2)12-7-11-9-5-3-4-6-10(9)12/h3-8H,1-2H3",pKaH1,5.71,25,C=0.011,E3bg,Approximate,D14,,,"benzimidazole, 1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2146,CC(C)c1nc2ccccc2[nH]1,"InChI=1S/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)",pKaH1,6.21,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2147,COC(=O)Cc1nc2ccccc2[nH]1,"InChI=1S/C10H10N2O2/c1-14-10(13)6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)",pKb1,9.4,,,E,,E15,,,"benzimidazole, 2-methoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2147,COC(=O)Cc1nc2ccccc2[nH]1,"InChI=1S/C10H10N2O2/c1-14-10(13)6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)",pKaH2,11.7,,,E,,E15,,,"benzimidazole, 2-methoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2148,Cn1cnc2ccccc21,"InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3",pKaH1,5.54,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2148,Cn1cnc2ccccc21,"InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3",pKaH1,5.66,25,"C=0.009, as hydrochloride",E3bg,Approximate,D14,,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2148,Cn1cnc2ccccc21,"InChI=1S/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3",pKaH1,5.57,25,"C=0.009, as hydrochloride",E3,,E14,,,"benzimidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.19,25,I=0.0025 to 0.005,E3bh,Reliable,S29,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.17,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+1, +perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.15,25,C=0.002,E,,P7,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKa1,11.48,25,C=0.002,E,,P7,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKb1,8.3,,C=0.002,E,,E15,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKa1,10.5,,C=0.002,E,,E15,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.96,4,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,4+1, +perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.29,25,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2149,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,6.18,35,"I=0.16(NaNO3), fH+ assumed equal to 0.81",E3d,Uncertain,L5,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2150,Cc1cccc2[nH]cnc12,"InChI=1S/C8H8N2/c1-6-3-2-4-7-8(6)10-5-9-7/h2-5H,1H3,(H,9,10)",pKaH1,5.65,25,C=0.002,E3bg,Approximate,D14,,,"benzimidazole, 4-methyl-",['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin2151,Cc1ccc2[nH]cnc2c1,"InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)",pKaH1,5.78,25,C=0.005,E3bg,Approximate,D14,,,"benzimidazole, 5-methyl-",['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin2152,Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1,"InChI=1S/C8H6N4O4/c1-4-9-5-2-7(11(13)14)8(12(15)16)3-6(5)10-4/h2-3H,1H3,(H,9,10)",pKaH1,0.7,,,E,,E15,,,"benzimidazole, 2-methyl-5,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2152,Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1,"InChI=1S/C8H6N4O4/c1-4-9-5-2-7(11(13)14)8(12(15)16)3-6(5)10-4/h2-3H,1H3,(H,9,10)",pKb2,11.2,,,E,,E15,,,"benzimidazole, 2-methyl-5,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2153,Cn1cnc2c([N+](=O)[O-])cccc21,"InChI=1S/C8H7N3O2/c1-10-5-9-8-6(10)3-2-4-7(8)11(12)13/h2-5H,1H3",pKaH1,3.86,25,"In mono-, di-, and trichloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2154,Cn1cnc2cc([N+](=O)[O-])ccc21,"InChI=1S/C8H7N3O2/c1-10-5-9-7-4-6(11(12)13)2-3-8(7)10/h2-5H,1H3",pKaH1,3.4,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2155,Cn1cnc2ccc([N+](=O)[O-])cc21,"InChI=1S/C8H7N3O2/c1-10-5-9-7-3-2-6(11(12)13)4-8(7)10/h2-5H,1H3",pKaH1,3.67,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2156,Cn1cnc2cccc([N+](=O)[O-])c21,"InChI=1S/C8H7N3O2/c1-10-5-9-6-3-2-4-7(8(6)10)11(12)13/h2-5H,1H3",pKaH1,3.25,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,,,"benzimidazole, 1-methyl-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKaH1,4.37,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKaH1,4.37,25,"In mono-, di-, and tri-chloroacetate buffers",E,,P7,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKa1,10.42,25,"In mono-, di-, and tri-chloroacetate buffers",E,,P7,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKb1,9.7,,"In mono-, di-, and tri-chloroacetate buffers",E,,E15,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, +perrin2157,Cc1nc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)",pKa1,10,,"In mono-, di-, and tri-chloroacetate buffers",E,,E15,," Note from transcription: Naming for “Benzimidazole, 2-methyl-5-(or 6)-nitro-”","benzimidazole, 2-methyl-5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin2158,Cc1ccc2c(c1)ncn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C13H16N2O4/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(18)11(17)10(16)5-19-13/h2-4,6,10-13,16-18H,5H2,1H3/t10-,11+,12-,13-/m1/s1",pKaH1,4.15,25,C=0.0024,E3bg,Approximate,D14,,,"benzimidazole, 5-methyl-1-β-D-xylopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2159,O=[N+]([O-])c1cccc2[nH]cnc12,"InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-7(6)9-4-8-5/h1-4H,(H,8,9)",pKaH1,3.33,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,," Note from transcription: Naming for “Benzimidazole, 4(7)-nitro-”","benzimidazole, 4(7)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKaH1,3.48,25,"In mono-, di-, and tri-chloroacetate buffers",O5,Approximate,R19,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKaH1,3.61,25,"In mono-, di-, and tri-chloroacetate buffers",E,,P7,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKa1,10.31,25,"In mono-, di-, and tri-chloroacetate buffers",E,,P7,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKb1,10,,"In mono-, di-, and tri-chloroacetate buffers",E,,E15,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, +perrin2160,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKa1,11.2,,"In mono-, di-, and tri-chloroacetate buffers",E,,E15,," Note from transcription: Naming for “Benzimidazole, 5(6)-nitro-”","benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin2162,c1ccc(CCc2nc3ccccc3[nH]2)cc1,"InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)",pKb1,7.9,,,E,,E15,,,"benzimidazole, 2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin2162,c1ccc(CCc2nc3ccccc3[nH]2)cc1,"InChI=1S/C15H14N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)",pKaH2,11.4,,,E,,E15,,,"benzimidazole, 2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKaH1,5.23,25,"Self-buffers, I<10-4",O5,Approximate,W4,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKa1,11.91,25,From hydrolytic equilibria,"O7, R4",Approximate,W4,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKb1,9.2,,From hydrolytic equilibria,E,,E15,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin2163,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKa1,12.5,,From hydrolytic equilibria,E,,E15,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2164,C(#Cc1nc2ccccc2[nH]1)c1ccccc1,"InChI=1S/C15H10N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,(H,16,17)",pKb1,8.8,,,E,,E15,,,"benzimidazole, 2-phenylethynyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,B,, +perrin2164,C(#Cc1nc2ccccc2[nH]1)c1ccccc1,"InChI=1S/C15H10N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-9H,(H,16,17)",pKaH2,11.3,,,E,,E15,,,"benzimidazole, 2-phenylethynyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2165,CCCn1cnc2ccccc21,"InChI=1S/C10H12N2/c1-2-7-12-8-11-9-5-3-4-6-10(9)12/h3-6,8H,2,7H2,1H3",pKaH1,5.44,25,C=0.0051,E3bg,Approximate,D14,,,"benzimidazole, 1-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2166,c1cncc(-c2nc3ccccc3[nH]2)c1,"InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)",pKb1,12,,,E,,E15,,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, +perrin2166,c1cncc(-c2nc3ccccc3[nH]2)c1,"InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)",pKb2,11.3,,,E,,E15,,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, +perrin2166,c1cncc(-c2nc3ccccc3[nH]2)c1,"InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)",pKaH3,11.1,,,E,,E15,,,"benzimidazole, 2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2167,O[C@@H]1[C@@H](O)[C@H](n2cnc3ccccc32)OC[C@H]1O,"InChI=1S/C12H14N2O4/c15-9-5-18-12(11(17)10(9)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-17H,5H2/t9-,10+,11-,12-/m1/s1",pKaH1,3.89,25,C=0.01,E3bg,Approximate,D14,,,"benzimidazole, 1-β-D-xylopyranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+1, +perrin2168,CC1=CC(C)=Nc2ccccc2N1,"InChI=1S/C11H12N2/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8/h3-7,12H,1-2H3",pKaH1,8.98,25,"I=0.10 to 0.11, neutral molecule unstable, continuous flow method used",E3dg,Uncertain,S28,,,"2,3-Benzo-1,4-diazacyclohepta-4,6-diene, 5,7-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2170,Nc1nc2ccccc2s1,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",pKaH1,4.48,20,C=0.007,E3bg,Approximate,A39,,,"benzothiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2170,Nc1nc2ccccc2s1,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",pKaH1,4.3,,C=0.007,,,C48,,,"benzothiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2171,COc1cccc2sc(N)nc12,"InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.29,,,,,C48,,,"benzothiazole, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2172,COc1ccc2sc(N)nc2c1,"InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)",pKaH1,4.35,,,,,C48,,,"benzothiazole, 2-amino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2173,COc1ccc2nc(N)sc2c1,"InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.5,,,,,C48,,,"benzothiazole, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2174,Cc1cccc2sc(N)nc12,"InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.7,,,,,C48,,,"benzothiazole, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2175,Cc1ccc2sc(N)nc2c1,"InChI=1S/C8H8N2S/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10)",pKaH1,4.6,,,,,C48,,,"benzothiazole, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2176,Cc1ccc2nc(N)sc2c1,"InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.6,,,,,C48,,,"benzothiazole, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2177,Cc1cccc2nc(N)sc12,"InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)",pKaH1,4.25,,,,,C48,,,"benzothiazole, 2-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2178,Oc1cccc2scnc12,"InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H",pKaH1,1.2,not_stated,"C=3x10-5, I=0.1",O5,Uncertain,F13,," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2178,Oc1cccc2scnc12,"InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H",pKa1,8.85,not_stated,"C=3x10-5, I=0.1",O5,Uncertain,F13,," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2178,Oc1cccc2scnc12,"InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H",pKaH1,1.3,not_stated,"C=3x10-5, I=0.1",E3bg,Uncertain,F13,," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2178,Oc1cccc2scnc12,"InChI=1S/C7H5NOS/c9-5-2-1-3-6-7(5)8-4-10-6/h1-4,9H",pKa1,8.7,not_stated,"C=3x10-5, I=0.1",E3bg,Uncertain,F13,," For pKs of substituted 4-hydroxybenzothiazolos in 50%. dioxan, see ref F13","benzothiazole, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2179,Nc1nc2ccccc2o1,"InChI=1S/C7H6N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",pKaH1,3.7,20,C=0.01,E3bg,Approximate,A39,," For pKs of 4-hydroxy- and 4-hydroxy-2-methyl-benzoxazole in 50% dioxan, see ref. L7","benzoxazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2180,C1NCC2CNCC1C2,"InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2",pKaH1,10.25,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,Bispidine,"['chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin2183,c1ccc2nnccc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H,pKaH1,2.27,20,C=0.004,E3bg,Approximate,O7,, For pKs of some 4-substituted cinnolines in 50% ethanol see ref. K11,Cinnoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2183,c1ccc2nnccc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H,pKaH1,2.37,20,C=2x10-5,O5,Approximate,A25,, For pKs of some 4-substituted cinnolines in 50% ethanol see ref. K11,Cinnoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2184,Nc1cc2ccccc2nn1,"InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)",pKaH1,3.69,20,C=0.001,E3bg,Approximate,O7,,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2184,Nc1cc2ccccc2nn1,"InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)",pKaH1,3.7,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2184,Nc1cc2ccccc2nn1,"InChI=1S/C8H7N3/c9-8-5-6-3-1-2-4-7(6)10-11-8/h1-5H,(H2,9,11)",pKaH1,3.61,20,C=0.002,E3bg,Approximate,A57,,,"cinnoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2185,Nc1cnnc2ccccc12,"InChI=1S/C8H7N3/c9-7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H2,9,11)",pKaH1,6.81,20,C=0.006,E3bg,Approximate,A39,,,"cinnoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2185,Nc1cnnc2ccccc12,"InChI=1S/C8H7N3/c9-7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H2,9,11)",pKaH1,6.83,20,C=0.0025,E3bg,Approximate,O7,,,"cinnoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2186,Nc1cccc2nnccc12,"InChI=1S/C8H7N3/c9-7-2-1-3-8-6(7)4-5-10-11-8/h1-5H,9H2",pKaH1,2.69,20,C=0.001,E3bg,Uncertain,O7,,,"cinnoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2187,Nc1ccc2nnccc2c1,"InChI=1S/C8H7N3/c9-7-1-2-8-6(5-7)3-4-10-11-8/h1-5H,9H2",pKaH1,5.03,20,C=0.001,E3bg,Approximate,O7,,,"cinnoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2188,Nc1ccc2ccnnc2c1,"InChI=1S/C8H7N3/c9-7-2-1-6-3-4-10-11-8(6)5-7/h1-5H,9H2",pKaH1,4.83,20,C=0.00257,E3bg,Approximate,O7,,,"cinnoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2189,Nc1cccc2ccnnc12,"InChI=1S/C8H7N3/c9-7-3-1-2-6-4-5-10-11-8(6)7/h1-5H,9H2",pKaH1,3.66,20,C=0.00257,E3bg,Approximate,O7,,,"cinnoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2190,Nc1cc2cc(Cl)ccc2nn1,"InChI=1S/C8H6ClN3/c9-6-1-2-7-5(3-6)4-8(10)12-11-7/h1-4H,(H2,10,12)",pKaH1,3.24,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2191,Nc1cc2ccc(Cl)cc2nn1,"InChI=1S/C8H6ClN3/c9-6-2-1-5-3-8(10)12-11-7(5)4-6/h1-4H,(H2,10,12)",pKaH1,3.28,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2192,Cn1ncc(=O)c2ccccc21,"InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3",pKaH1,0.91,20,"C=2.5x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"cinnoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2193,Cn1ncc(=S)c2ccccc21,"InChI=1S/C9H8N2S/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3",pKaH1,-0.8,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"cinnoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin2194,Oc1cc2ccccc2nn1,"InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)",pKaH1,0.21,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Approximate,A50,,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2194,Oc1cc2ccccc2nn1,"InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)",pKa1,8.63,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2194,Oc1cc2ccccc2nn1,"InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)",pKa1,8.62,20,c not stated,E3bg,Approximate,B35,,,"cinnoline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2195,Oc1cnnc2ccccc12,"InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)",pKaH1,-0.35,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,A50,,,"cinnoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2195,Oc1cnnc2ccccc12,"InChI=1S/C8H6N2O/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)",pKa1,9.3,20,C=0.01,E3bg,Approximate,A50,,,"cinnoline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2196,Oc1cccc2nnccc12,"InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-5-9-10-7/h1-5,11H",pKaH1,1.9,20,"C=0.002, as perchlorate",E3bg,Uncertain,O6,,,"cinnoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2196,Oc1cccc2nnccc12,"InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-5-9-10-7/h1-5,11H",pKa1,7.42,20,"C=0.001, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2197,Oc1ccc2nnccc2c1,"InChI=1S/C8H6N2O/c11-7-1-2-8-6(5-7)3-4-9-10-8/h1-5,11H",pKaH1,3.63,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2197,Oc1ccc2nnccc2c1,"InChI=1S/C8H6N2O/c11-7-1-2-8-6(5-7)3-4-9-10-8/h1-5,11H",pKa1,7.55,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2198,Oc1ccc2ccnnc2c1,"InChI=1S/C8H6N2O/c11-7-2-1-6-3-4-9-10-8(6)5-7/h1-5,11H",pKaH1,3.29,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2198,Oc1ccc2ccnnc2c1,"InChI=1S/C8H6N2O/c11-7-2-1-6-3-4-9-10-8(6)5-7/h1-5,11H",pKa1,7.59,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.71,20,C=0.005 (K2),E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKa1,8.22,20,C=0.005 (K2),E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.54,20,"C=0.002, as perchlorate",E3bg,Uncertain,O6,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKa1,8.2,20,"C=0.002, as perchlorate",E3bg,Approximate,O6,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.67,20,"C=0.002, as perchlorate",O5,Approximate,O6,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.86,25,"C=0.008, as perchlorate",E3bg,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKa1,8.35,25,"C=0.008, as perchlorate",E3bg,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKaH1,2.86,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2199,Oc1cccc2ccnnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-5-9-10-8(6)7/h1-5,11H",pKa1,8.13,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2200,Cc1cnnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3",pKaH1,3.16,20,"C=0.005 (K1), 0.002 (K2)",E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2200,Cc1cnnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3",pKa1,8.36,20,"C=0.005 (K1), 0.002 (K2)",E3bg,Approximate,A40,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2200,Cc1cnnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3",pKaH1,3.28,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3, +perrin2200,Cc1cnnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-5-10-11-9-7(6)3-2-4-8(9)12/h2-5,12H,1H3",pKa1,8.67,14,"I=0.3, taking log f+/- = -0.19",O5,Uncertain,A56,,,"cinnoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3, +perrin2201,Sc1cnnc2ccccc12,"InChI=1S/C8H6N2S/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)",pKaH1,-1.83,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"cinnoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2201,Sc1cnnc2ccccc12,"InChI=1S/C8H6N2S/c11-8-5-9-10-7-4-2-1-3-6(7)8/h1-5H,(H,10,11)",pKa1,7.13,20,C=4x10-5,O5,Approximate,A29,,,"cinnoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2202,COc1cnnc2ccccc12,"InChI=1S/C9H8N2O/c1-12-9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3",pKaH1,3.15,20,C=0.033,E3bg,Approximate,A40,,,"cinnoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2203,CSc1cnnc2ccccc12,"InChI=1S/C9H8N2S/c1-12-9-6-10-11-8-5-3-2-4-7(8)9/h2-6H,1H3",pKaH1,3.09,20,C=5x10-5,O5,Approximate,A29,,,"cinnoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2204,c1cc2c(nn1)CCCC2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-6-9-10-8/h5-6H,1-4H2",pKaH1,4.3,17,"C=0.004, no hydrolysis correction",E3d,Uncertain,L29,,,"cinnoline, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2205,Cc1nnc2c(c1C)CCCC2,"InChI=1S/C10H14N2/c1-7-8(2)11-12-10-6-4-3-5-9(7)10/h3-6H2,1-2H3",pKaH1,5.41,18.5,C=0.003,E3d,Uncertain,L29,,,"cinnoline, 5,6,7,8-tetrahydro-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2206,Cc1cc2c(nn1)CCCC2,"InChI=1S/C9H12N2/c1-7-6-8-4-2-3-5-9(8)11-10-7/h6H,2-5H2,1H3",pKaH1,4.96,14.5,C=0.002,E3d,Uncertain,L29,,,"cinnoline, 5,6,7,8-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2207,Cc1cc2c(nn1)CCCCC2,"InChI=1S/C10H14N2/c1-8-7-9-5-3-2-4-6-10(9)12-11-8/h7H,2-6H2,1H3",pKaH1,4.92,14.5,C=0.002,E3d,Uncertain,L29,,,"1,2-Diazabenzocycloheptane, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2208,c1cc2c(nn1)CCC2,"InChI=1S/C7H8N2/c1-2-6-4-5-8-9-7(6)3-1/h4-5H,1-3H2",pKaH1,4.12,14,C=0.002,E3d,Uncertain,L29,,,"4,5-Diazaindan","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2209,Cc1nnc2c(c1C)CCC2,"InChI=1S/C9H12N2/c1-6-7(2)10-11-9-5-3-4-8(6)9/h3-5H2,1-2H3",pKaH1,5.36,17,C=0.003,E3d,Uncertain,L29,,,"4,5-Diazaindan, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2210,Cc1cc2c(nn1)CCC2,"InChI=1S/C8H10N2/c1-6-5-7-3-2-4-8(7)10-9-6/h5H,2-4H2,1H3",pKaH1,4.93,14.5,"C=0.002, no hydrolysis correction",E3d,Uncertain,L29,,,"4,5-Diazaindan, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2211,c1cnc2cc[nH]c2c1,"InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H",pKaH1,6.92,20,C=0.005,E3bg,Approximate,A8,,,"1,4-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2212,c1cc2[nH]ccc2cn1,"InChI=1S/C7H6N2/c1-4-9-7-2-3-8-5-6(1)7/h1-5,9H",pKaH1,8.24,20,C=0.005,E3bg,Approximate,A8,,,"1,5-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2213,c1cc2cc[nH]c2cn1,"InChI=1S/C7H6N2/c1-3-8-5-7-6(1)2-4-9-7/h1-5,9H",pKaH1,7.93,20,C=0.005,E3bg,Approximate,A8,,,"1,6-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2214,c1cnc2[nH]ccc2c1,"InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)",pKaH1,4.57,20,C=0.005,E3bg,Approximate,A8,,,"1,7-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2215,C1CN2CCCN2C1,InChI=1S/C6H12N2/c1-3-7-5-2-6-8(7)4-1/h1-6H2,pKb,6,not_stated,,E3bg,Uncertain,B147,,,"3a,6a-Diazaoctahydropentalene","['chemaxon_name1', 'manual_only_one']",2,,perrin,,B,, +perrin2216,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKaH1,1.22,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Approximate,A8,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin2216,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKa1,14,20,"C=3x10-5, in aq. H2SO4 solutions",O6,Uncertain,A8,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,,H2SO4 +perrin2216,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKaH1,1.3,20,C=0.01,E3bg,Uncertain,A39,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2217,Nc1n[nH]c2ccccc12,"InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)",pKaH1,3.12,20,C=0.01,E3bg,Approximate,A39,,,"1H-Indazole, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2218,Nc1cccc2[nH]ncc12,"InChI=1S/C7H7N3/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,8H2,(H,9,10)",pKaH1,3.26,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2219,Nc1ccc2[nH]ncc2c1,"InChI=1S/C7H7N3/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2,(H,9,10)",pKaH1,5.12,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2220,Nc1ccc2cn[nH]c2c1,"InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)",pKaH1,3.99,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2221,Nc1cccc2cn[nH]c12,"InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)",pKaH1,3.02,25,C=0.01,E3b,Approximate,S86,,,"1H-Indazole, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2223,c1cnc2cccnc2c1,InChI=1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H,pKaH1,2.84,20,C=0.05,E3bg,Approximate,A50,,,"1,5-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2224,Oc1ccnc2cccnc12,"InChI=1S/C8H6N2O/c11-7-3-5-9-6-2-1-4-10-8(6)7/h1-5H,(H,9,11)",pKaH1,2.81,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,5-Naphthyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2224,Oc1ccnc2cccnc12,"InChI=1S/C8H6N2O/c11-7-3-5-9-6-2-1-4-10-8(6)7/h1-5H,(H,9,11)",pKa1,10.03,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,5-Naphthyridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2225,c1cnc2ccncc2c1,InChI=1S/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H,pKaH1,3.76,20,C=0.003,E3bg,Approximate,A23,,,"1,6-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2226,Oc1cncc2cccnc12,"InChI=1S/C8H6N2O/c11-7-5-9-4-6-2-1-3-10-8(6)7/h1-5,11H",pKaH1,4.05,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,6-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2226,Oc1cncc2cccnc12,"InChI=1S/C8H6N2O/c11-7-5-9-4-6-2-1-3-10-8(6)7/h1-5,11H",pKa1,8.35,20,"C=0.01 (K1), 0.005 (K2)",E3bg,Approximate,A40,,,"1,6-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2227,O=[N+]([O-])c1cnc2ccncc2c1,InChI=1S/C8H5N3O2/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7/h1-5H,pKaH1,2.32,20,C=7 X10-5 06,O5,Approximate,A72,,,"1,6-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2229,c1cnc2cnccc2c1,InChI=1S/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H,pKaH1,3.61,20,C=0.005,E3bg,Approximate,A23,,,"1,7-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2230,Oc1nccc2cccnc12,"InChI=1S/C8H6N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-5H,(H,10,11)",pKaH1,2.53,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Uncertain,A40,,,"1,7-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2230,Oc1nccc2cccnc12,"InChI=1S/C8H6N2O/c11-8-7-6(3-5-10-8)2-1-4-9-7/h1-5H,(H,10,11)",pKa1,12.04,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Uncertain,A40,,,"1,7-Naphthyridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2231,c1cnc2ncccc2c1,InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H,pKaH1,3.36,20,C=0.01,E3bg,Approximate,A31,,,"1,8-Naphthyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2233,c1ccc2cnncc2c1,InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H,pKaH1,3.43,5,C=0.013,E3bg,Approximate,A39,,,Phthalazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2233,c1ccc2cnncc2c1,InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H,pKaH1,3.47,20,C=0.005,E3bg,Approximate,A26,,,Phthalazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2233,c1ccc2cnncc2c1,InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H,pKaH1,3.47,20,C=0.005,O,,F39,,,Phthalazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2234,Nc1nncc2ccccc12,"InChI=1S/C8H7N3/c9-8-7-4-2-1-3-6(7)5-10-11-8/h1-5H,(H2,9,11)",pKaH1,6.57,20,C=0.007,E3bg,Approximate,A39,,,"phthalazine, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2235,Cn1ncc2ccccc2c1=O,"InChI=1S/C9H8N2O/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3",pKaH1,-4.3,20,"C=1.3x10-4, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"phthalazine, 1,2-dihydro-2-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2236,Cn1ncc2ccccc2c1=S,"InChI=1S/C9H8N2S/c1-11-9(12)8-5-3-2-4-7(8)6-10-11/h2-6H,1H3",pKaH1,-3.98,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"phthalazine, 1,2-dihydro-2-methyl-1-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin2237,Oc1nncc2ccccc12,"InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",pKaH1,-2,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"phthalazine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2237,Oc1nncc2ccccc12,"InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",pKa1,11.99,20,C=0.01,E3bg,Approximate,A50,,,"phthalazine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2238,Sc1nncc2ccccc12,"InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",pKaH1,-3.43,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"phthalazine, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2238,Sc1nncc2ccccc12,"InChI=1S/C8H6N2S/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",pKa1,9.99,20,C=0.001,E3bg,Approximate,A29,,,"phthalazine, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2239,COc1nncc2ccccc12,"InChI=1S/C9H8N2O/c1-12-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3",pKaH1,3.73,20,C=1.5x10-4,O5,Approximate,A29,,,"phthalazine, 1-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2240,Cc1nncc2ccccc12,"InChI=1S/C9H8N2/c1-7-9-5-3-2-4-8(9)6-10-11-7/h2-6H,1H3",pKaH1,4.37,20,C=0.005,E3bg,Approximate,A26,,,"phthalazine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2241,CSc1nncc2ccccc12,"InChI=1S/C9H8N2S/c1-12-9-8-5-3-2-4-7(8)6-10-11-9/h2-6H,1H3",pKaH1,3.44,20,C=2x10-5,O5,Approximate,A29,,,"phthalazine, 1-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2242,c1ccc(-c2nncc3ccccc23)cc1,InChI=1S/C14H10N2/c1-2-6-11(7-3-1)14-13-9-5-4-8-12(13)10-15-16-14/h1-10H,pKaH1,3.51,20,In 1% ethanol,O,,F39,,,"phthalazine, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,1% ethanol +perrin2243,COc1cc(=O)n2ccccc2n1,"InChI=1S/C9H8N2O2/c1-13-8-6-9(12)11-5-3-2-4-7(11)10-8/h2-6H,1H3",pKaH1,1.36,24,In aq. H2SO4 solutions,O6,Uncertain,K7,,,"pyrido[1,2-a]pyrimidine, 2-methoxy-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1,H2SO4 +perrin2246,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,3.43,20,"C=0.07, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A39,, For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2246,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,3.49,20,"C=0.004, equilibrium pK",E3bg,Approximate,O7,, For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2246,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1(predict),1.5,20,Predicted true value for quinazoline (assuming no covalent hydration),,Very uncertain,A26,, For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2246,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH2(anhydrous),-5.5,20,"For ""anhydrous"" species, in aq. H2SO4 solutions",O6,Uncertain,A26,, For pKs of some 4-substituted quinazolines in 50% ethanol see ref. K11,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin2247,Nc1ncc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)",pKaH1,4.75,20,C=0.007,E3bg,Approximate,A20,,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2247,Nc1ncc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)",pKaH1,4.81,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2248,Nc1ncnc2ccccc12,"InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)",pKaH1,5.7,20,C=0.007,E3bg,Approximate,A39,,,"quinazoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2248,Nc1ncnc2ccccc12,"InChI=1S/C8H7N3/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H2,9,10,11)",pKaH1,5.84,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2249,Nc1cccc2ncncc12,"InChI=1S/C8H7N3/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H,9H2",pKaH1,3.56,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2250,Nc1ccc2ncncc2c1,"InChI=1S/C8H7N3/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H,9H2",pKaH1,3.28,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2251,Nc1ccc2cncnc2c1,"InChI=1S/C8H7N3/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H,9H2",pKaH1,4.59,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2252,Nc1cccc2cncnc12,"InChI=1S/C8H7N3/c9-7-3-1-2-6-4-10-5-11-8(6)7/h1-5H,9H2",pKaH1,2.8,20,C=0.001,E3bg,Approximate,O7,,,"quinazoline, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2253,CC(C)(C)C1NC=Nc2ccccc21,"InChI=1S/C12H16N2/c1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11/h4-8,11H,1-3H3,(H,13,14)",pKaH1,9.36,20,C=0.005,E3bg,Approximate,A72,,,"quinazoline, 4-t-butyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2254,Clc1ncc2ccccc2n1,InChI=1S/C8H5ClN2/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,pKaH1,-1.6,20,C=2.5x10-5,O6,Uncertain,A71,,,"quinazoline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2255,Clc1cccc2ncncc12,InChI=1S/C8H5ClN2/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H,pKaH1,3.73,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2256,Clc1ccc2ncncc2c1,InChI=1S/C8H5ClN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H,pKaH1,3.53,20,"C=0.0025, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2257,Clc1ccc2cncnc2c1,InChI=1S/C8H5ClN2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H,pKaH1,3.25,20,"C=4x10-6, equilibrium pK, cation hydrates covalently",O5,Approximate,A71,,,"quinazoline, 7-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2258,Clc1cccc2cncnc12,InChI=1S/C8H5ClN2/c9-7-3-1-2-6-4-10-5-11-8(6)7/h1-5H,pKaH1,3.28,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 8-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2259,Clc1cc(Cl)c2ncncc2c1,InChI=1S/C8H4Cl2N2/c9-6-1-5-3-11-4-12-8(5)7(10)2-6/h1-4H,pKaH1,3.02,20,"C=5x10-5, equilibrium pK, cation hydrates covalently",O5,Approximate,A71,,,"quinazoline, 6,8-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2260,CCN(CC)CCNc1ncnc2ccccc12,"InChI=1S/C14H20N4/c1-3-18(4-2)10-9-15-14-12-7-5-6-8-13(12)16-11-17-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16,17)",pKaH1,7.6,,No details,E,Uncertain,G3,,,"quinazoline, 4-(2-diethylamino)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2261,C1=Nc2ccccc2CN1,"InChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,6H,5H2,(H,9,10)",pKaH1,9.17,20,C=0.002,E3bg,Approximate,A26,,,"quinazoline, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2262,OC1NC=Nc2ccccc21,"InChI=1S/C8H8N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5,8,11H,(H,9,10)",pKaH1,7.77,20,"Rapid flow method, neutral molecule reverts quickly to quinazoline",O5,Uncertain,A27,,,"quinazoline, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2263,CN1Cc2ccccc2N=C1O,"InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)",pKaH1,7.26,20,C=2.5x10-4,O5,Approximate,B13,,,"quinazoline, 3,4-dihydro-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2263,CN1Cc2ccccc2N=C1O,"InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)",pKaH2,>14.5,20,C=2.5x10-4,O7,Very uncertain,B13,,,"quinazoline, 3,4-dihydro-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2264,CN1C=Nc2ccccc2C1O,"InChI=1S/C9H10N2O/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6,9,12H,1H3",pKaH1,7.62,20,C=0.002,E3bg,Uncertain,A27,,,"quinazoline, 3,4-dihydro-4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2265,CN1C(S)=NCc2ccccc21,"InChI=1S/C9H10N2S/c1-11-8-5-3-2-4-7(8)6-10-9(11)12/h2-5H,6H2,1H3,(H,10,12)",pKaH1,-2.36,20,In aq. H2SO4 solutions,O6,Uncertain,B13,,,"quinazoline, 1,4-dihydro-2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2265,CN1C(S)=NCc2ccccc21,"InChI=1S/C9H10N2S/c1-11-8-5-3-2-4-7(8)6-10-9(11)12/h2-5H,6H2,1H3,(H,10,12)",pKaH2,>14,20,In aq. H2SO4 solutions,O7,Very uncertain,B13,,,"quinazoline, 1,4-dihydro-2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2266,COC1c2ccccc2N=CN1C,"InChI=1S/C10H12N2O/c1-12-7-11-9-6-4-3-5-8(9)10(12)13-2/h3-7,10H,1-2H3",pKaH1,7.66,20,C=0.004,E3bg,Approximate,A72,,,"quinazoline, 3,4-dihydro-4-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2267,CN1C=NCc2ccccc21,"InChI=1S/C9H10N2/c1-11-7-10-6-8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3",pKaH1,9.41,20,C=0.005,E3bg,Approximate,A26,,,"quinazoline, 1,4-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2268,CC1=Nc2ccccc2CN1,"InChI=1S/C9H10N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-5H,6H2,1H3,(H,10,11)",pKaH1,10.14,20,C=0.005,E3bg,Approximate,A26,,,"quinazoline, 3,4-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2269,CN1C=Nc2ccccc2C1,"InChI=1S/C9H10N2/c1-11-6-8-4-2-3-5-9(8)10-7-11/h2-5,7H,6H2,1H3",pKaH1,9.22,20,C=0.001,E3bg,Approximate,A26,,,"quinazoline, 3,4-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2270,CC1NC=Nc2ccccc21,"InChI=1S/C9H10N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-7H,1H3,(H,10,11)",pKaH1,9.15,20,,O5,Approximate,A27,,,"quinazoline, 3,4-dihydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2271,Cn1cnc(=O)c2ccccc21,"InChI=1S/C9H8N2O/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3",pKaH1,3.15,20,C=4.5x10-5,O5,Approximate,A29,,,"quinazoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2272,Cn1cc2ccccc2nc1=O,"InChI=1S/C9H8N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-6H,1H3",pKaH1,2.15,20,In aq. HCl solutions,O6,Approximate,B13,,,"quinazoline, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2273,Cn1cnc2ccccc2c1=O,"InChI=1S/C9H8N2O/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6H,1H3",pKaH1,2.18,20,"C=2.7x10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2274,Cn1cnc(=S)c2ccccc21,"InChI=1S/C9H8N2S/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3",pKaH1,2.96,20,C=2.5x10-5,O5,Approximate,A29,,,"quinazoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2275,Cn1cnc2ccccc2c1=S,"InChI=1S/C9H8N2S/c1-11-6-10-8-5-3-2-4-7(8)9(11)12/h2-6H,1H3",pKaH1,1.22,20,"C=2.5x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 3,4-dihydro-3-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin2276,Oc1nc(O)c2ccccc2n1,"InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)",pKaH1,2.5,20,C=5x10-4,E3bg,Uncertain,A50,,,"quinazoline, 2,4-hydroxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2276,Oc1nc(O)c2ccccc2n1,"InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)",pKa1,9.78,20,C=5x10-4,E3bg,Approximate,A50,,,"quinazoline, 2,4-hydroxy-",['manual_no_smiles'],1,,perrin,,A,20 (assumed), +perrin2277,Cc1nc(C)c2ccccc2n1,"InChI=1S/C10H10N2/c1-7-9-5-3-4-6-10(9)12-8(2)11-7/h3-6H,1-2H3",pKaH1,3.58,20,"C=0.002, equilibrium pK, partial covalent hydration of cation",E3bg,Approximate,A26,,,"quinazoline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2278,Oc1ncc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)",pKaH1,1.3,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"quinazoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2278,Oc1ncc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)",pKa1,10.73,20,"C=2x10-4, buffer concn. 0.01M",O5,Approximate,A50,,,"quinazoline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2279,Oc1ncnc2ccccc12,"InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",pKaH1,2.06,20,C=0.033,E3bg,Approximate,A50,,,"quinazoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2279,Oc1ncnc2ccccc12,"InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",pKa1,9.87,20,C=0.033,E3bg,Approximate,A50,,,"quinazoline, 4-hydroxy-",['manual_inconsistent'],1,,perrin,,A,, +perrin2280,Oc1cccc2ncncc12,"InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-9-5-10-7/h1-5,11H",pKaH1,3.62,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2280,Oc1cccc2ncncc12,"InChI=1S/C8H6N2O/c11-8-3-1-2-7-6(8)4-9-5-10-7/h1-5,11H",pKa1,7.41,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2281,Oc1ccc2ncncc2c1,"InChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-5,11H",pKaH1,3.1,20,C=0.005,E3bg,Approximate,A50,,,"quinazoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2281,Oc1ccc2ncncc2c1,"InChI=1S/C8H6N2O/c11-7-1-2-8-6(3-7)4-9-5-10-8/h1-5,11H",pKa1,8.21,20,C=0.005,E3bg,Approximate,A50,,,"quinazoline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2282,Oc1ccc2cncnc2c1,"InChI=1S/C8H6N2O/c11-7-2-1-6-4-9-5-10-8(6)3-7/h1-5,11H",pKaH1,3.2,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2282,Oc1ccc2cncnc2c1,"InChI=1S/C8H6N2O/c11-7-2-1-6-4-9-5-10-8(6)3-7/h1-5,11H",pKa1,7.39,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2283,Oc1cccc2cncnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H",pKaH1,3.37,20,"C=0.01(K1), 0.005(K2)",E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2283,Oc1cccc2cncnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H",pKa1,8.67,20,"C=0.01(K1), 0.005(K2)",E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2283,Oc1cccc2cncnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H",pKaH1,3.36,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3, +perrin2283,Oc1cccc2cncnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-4-9-5-10-8(6)7/h1-5,11H",pKa1,8.54,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3, +perrin2284,Cc1nc(C)c2cccc(O)c2n1,"InChI=1S/C10H10N2O/c1-6-8-4-3-5-9(13)10(8)12-7(2)11-6/h3-5,13H,1-2H3",pKaH1,3.79,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3, +perrin2284,Cc1nc(C)c2cccc(O)c2n1,"InChI=1S/C10H10N2O/c1-6-8-4-3-5-9(13)10(8)12-7(2)11-6/h3-5,13H,1-2H3",pKa1,9.41,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinazoline, 8-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3, +perrin2285,Cc1ncnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-7-3-2-4-8(12)9(7)11-5-10-6/h2-5,12H,1H3",pKaH1,2.88,20,C=0.005 (K1) 0.002 (K2),E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2285,Cc1ncnc2c(O)cccc12,"InChI=1S/C9H8N2O/c1-6-7-3-2-4-8(12)9(7)11-5-10-6/h2-5,12H,1H3",pKa1,8.77,20,C=0.005 (K1) 0.002 (K2),E3bg,Approximate,A40,,,"quinazoline, 8-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2286,Sc1ncc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)",pKaH1,0.26,20,"C=3x10-6, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2286,Sc1ncc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)",pKa1,8.18,20,C=3x10-5,O5,Approximate,A29,,,"quinazoline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2287,Sc1ncnc2ccccc12,"InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",pKaH1,1.51,20,"C=4x10-5, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinazoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2287,Sc1ncnc2ccccc12,"InChI=1S/C8H6N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",pKa1,8.47,20,C=4x10-5,O5,Approximate,A29,,,"quinazoline, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2288,COc1ncc2ccccc2n1,"InChI=1S/C9H8N2O/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,1.31,20,C=0.02,E3bg,Uncertain,A50,,,"quinazoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2289,COc1ncnc2ccccc12,"InChI=1S/C9H8N2O/c1-12-9-7-4-2-3-5-8(7)10-6-11-9/h2-6H,1H3",pKaH1,3.07,20,C=0.033,E3bg,Approximate,A40,,,"quinazoline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2290,COc1cccc2ncncc12,"InChI=1S/C9H8N2O/c1-12-9-4-2-3-8-7(9)5-10-6-11-8/h2-6H,1H3",pKaH1,3.39,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2291,COc1ccc2ncncc2c1,"InChI=1S/C9H8N2O/c1-12-8-2-3-9-7(4-8)5-10-6-11-9/h2-6H,1H3",pKaH1,2.83,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2292,COc1ccc2cncnc2c1,"InChI=1S/C9H8N2O/c1-12-8-3-2-7-5-10-6-11-9(7)4-8/h2-6H,1H3",pKaH1,2.87,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2293,COc1cccc2cncnc12,"InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,3.49,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2294,Cc1ncc2ccccc2n1,"InChI=1S/C9H8N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-6H,1H3",pKaH1,4.5,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A26,,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2295,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH1,2.44,20,"C=0.07, equilibrium pK partial covalent hydration of cation",E3bg,Approximate,A34,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2295,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH1,2.35,20,"True pK, for no hydration of cation",,Approximate,A26,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2295,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH2(anhydrous),-4.4,20,"For ""anhydrous"" species, in aq. H2SO4 solutions",O6,Uncertain,A26,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin2296,Cc1cccc2ncncc12,"InChI=1S/C9H8N2/c1-7-3-2-4-9-8(7)5-10-6-11-9/h2-6H,1H3",pKaH1,3.61,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2297,Cc1ccc2ncncc2c1,"InChI=1S/C9H8N2/c1-7-2-3-9-8(4-7)5-10-6-11-9/h2-6H,1H3",pKaH1,3.39,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2298,Cc1ccc2cncnc2c1,"InChI=1S/C9H8N2/c1-7-2-3-8-5-10-6-11-9(8)4-7/h2-6H,1H3",pKaH1,3.15,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2299,Cc1cccc2cncnc12,"InChI=1S/C9H8N2/c1-7-3-2-4-8-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,3.18,20,"C=0.005, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A71,,,"quinazoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2300,CSc1ncc2ccccc2n1,"InChI=1S/C9H8N2S/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,1.6,20,"C=2.5x10-5, in aq. H2SO4 solutions, equilibrium pK, cation hydrates covalently",O6,Approximate,A29,,,"quinazoline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2301,CSc1ncnc2ccccc12,"InChI=1S/C9H8N2S/c1-12-9-7-4-2-3-5-8(7)10-6-11-9/h2-6H,1H3",pKaH1,2.97,20,"C=10-4, equilibrium pK partial covalent hydration of cation",O5,Approximate,A29,,,"quinazoline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2302,O=[N+]([O-])c1cccc2ncncc12,InChI=1S/C8H5N3O2/c12-11(13)8-3-1-2-7-6(8)4-9-5-10-7/h1-5H,pKaH1,3.73,20,C=0.005,E3bg,Approximate,A71,,,"quinazoline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2303,O=[N+]([O-])c1ccc2ncncc2c1,InChI=1S/C8H5N3O2/c12-11(13)7-1-2-8-6(3-7)4-9-5-10-8/h1-5H,pKaH1,4.16,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2304,O=[N+]([O-])c1ccc2cncnc2c1,InChI=1S/C8H5N3O2/c12-11(13)7-2-1-6-4-9-5-10-8(6)3-7/h1-5H,pKaH1,4.03,,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 7-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2305,O=[N+]([O-])c1cccc2cncnc12,InChI=1S/C8H5N3O2/c12-11(13)7-3-1-2-6-4-9-5-10-8(6)7/h1-5H,pKaH1,3.98,20,C=0.0025,E3bg,Approximate,A71,,,"quinazoline, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2306,c1ccc2c(c1)CNCN2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,9-10H,5-6H2",pKaH1,7.63,20,C=0.005,E3bg,Approximate,A26,,,"quinazoline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2308,[O-][n+]1cnc2ccccc2c1,InChI=1S/C8H6N2O/c11-10-5-7-3-1-2-4-8(7)9-6-10/h1-6H,pKaH1,1.47,20,"C=7x10-5, in aq. HCl solutions",O6,Uncertain,A72,,,"quinazoline, 3-oxide-",['manual_no_smiles'],1,,perrin,,AH,,HCl +perrin2309,[O-][n+]1cnc2cc(Cl)ccc2c1,InChI=1S/C8H5ClN2O/c9-7-2-1-6-4-11(12)5-10-8(6)3-7/h1-5H,pKaH1,1.54,20,"C=5x10-5, in aq. solutions, left 30 min to come to equilibrium",O6,Approximate,A72,,,"quinazoline, 3-oxide, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2310,Cc1ccc2c(C)[n+]([O-])cnc2c1,"InChI=1S/C10H10N2O/c1-7-3-4-9-8(2)12(13)6-11-10(9)5-7/h3-6H,1-2H3",pKaH1,0.4,20,"C=10-4, in aq. solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2311,COc1cccc2nc[n+]([O-])cc12,"InChI=1S/C9H8N2O2/c1-13-9-4-2-3-8-7(9)5-11(12)6-10-8/h2-6H,1H3",pKaH1,1.2,20,"C=8x10-5, in aq. solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2312,COc1ccc2nc[n+]([O-])cc2c1,"InChI=1S/C9H8N2O2/c1-13-8-2-3-9-7(4-8)5-11(12)6-10-9/h2-6H,1H3",pKaH1,0.58,20,"C=5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2313,COc1ccc2c[n+]([O-])cnc2c1,"InChI=1S/C9H8N2O2/c1-13-8-3-2-7-5-11(12)6-10-9(7)4-8/h2-6H,1H3",pKaH1,0.66,20,"C=10-4, readings taken immediately after preparing solutions",O6,Uncertain,A72,,,"quinazoline, 3-oxide, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2313,COc1ccc2c[n+]([O-])cnc2c1,"InChI=1S/C9H8N2O2/c1-13-8-3-2-7-5-11(12)6-10-9(7)4-8/h2-6H,1H3",pKaH1,0.96,20,"C=10-4, at equilibrium",O6,Uncertain,A72,,,"quinazoline, 3-oxide, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2314,COc1cccc2c[n+]([O-])cnc12,"InChI=1S/C9H8N2O2/c1-13-8-4-2-3-7-5-11(12)6-10-9(7)8/h2-6H,1H3",pKaH1,1.21,20,"C=2.5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2315,COc1ccc2c(C)[n+]([O-])cnc2c1,"InChI=1S/C10H10N2O2/c1-7-9-4-3-8(14-2)5-10(9)11-6-12(7)13/h3-6H,1-2H3",pKaH1,0.74,20,"C=5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 7-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2316,COc1cccc2c(C)[n+]([O-])cnc12,"InChI=1S/C10H10N2O2/c1-7-8-4-3-5-9(14-2)10(8)11-6-12(7)13/h3-6H,1-2H3",pKaH1,0.02,20,"C=2.5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 8-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2317,Cc1c2ccccc2nc[n+]1[O-],"InChI=1S/C9H8N2O/c1-7-8-4-2-3-5-9(8)10-6-11(7)12/h2-6H,1H3",pKaH1,0.06,20,In aq. HCl solutions,O6,Approximate,A72,,,"quinazoline, 3-oxide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2318,Cc1ccc2c[n+]([O-])cnc2c1,"InChI=1S/C9H8N2O/c1-7-2-3-8-5-11(12)6-10-9(8)4-7/h2-6H,1H3",pKaH1,1.03,20,"C=5x10-5, in aq. HCl solutions",O6,Approximate,A72,,,"quinazoline, 3-oxide, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2319,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH1,0.56,20,"C=5x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin2319,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH1,0.7,20,C=0.1,E3bg,Uncertain,A39,,,Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2320,Nc1cnc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)",pKaH1,3.93,20,C=0.007,E3bg,Approximate,A39,,,"quinoxaline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2320,Nc1cnc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)",pKaH1,3.87,25,C=0.01,E3bg,Approximate,C23,,,"quinoxaline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2321,Nc1cccc2nccnc12,"InChI=1S/C8H7N3/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,9H2",pKaH1,2.59,20,C=0.007,E3bg,Approximate,A39,,,"quinoxaline, 5-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2322,Nc1ccc2nccnc2c1,"InChI=1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2",pKaH1,2.92,20,C=0.007,E3bg,Approximate,A39,,,"quinoxaline, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2323,NC(=O)c1cnc2ccccc2n1,"InChI=1S/C9H7N3O/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-5H,(H2,10,13)",pKaH1,-0.4,,No details,O,Uncertain,R29,,,"quinoxaline, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2324,Nc1nc2ccccc2nc1N,"InChI=1S/C8H8N4/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,9,11)(H2,10,12)",pKaH1,4.68,20,C=0.004,E3bg,Approximate,A39,,,"quinoxaline, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2325,Cc1nc2ccccc2n(C)c1=O,"InChI=1S/C10H10N2O/c1-7-10(13)12(2)9-6-4-3-5-8(9)11-7/h3-6H,1-2H3",pKaH1,0.51,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 1,2-dihydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 and HCl +perrin2326,Cn1c(=O)cnc2ccccc21,"InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)10-6-9(11)12/h2-6H,1H3",pKaH1,-1.15,20,"C=6x10-5, in aq. H2SO4 solutions",O6,Uncertain,C23,,,"quinoxaline, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2327,Cn1c(=S)cnc2ccccc21,"InChI=1S/C9H8N2S/c1-11-8-5-3-2-4-7(8)10-6-9(11)12/h2-6H,1H3",pKaH1,-1.01,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"quinoxaline, 1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin2328,COc1nc2ccccc2nc1OC,"InChI=1S/C10H10N2O2/c1-13-9-10(14-2)12-8-6-4-3-5-7(8)11-9/h3-6H,1-2H3",pKaH1,-1.15,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,C23,,,"quinoxaline, 2,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,20+5,H2SO4 +perrin2329,CN(C)c1cnc2ccccc2n1,"InChI=1S/C10H11N3/c1-13(2)10-7-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3",pKaH1,3.69,25,"C=0.01, in 10% ethanol solution +Transcription note: pKa tabulated in parentheses i.e. (3.69)",E3bg,Uncertain,C23,,,"quinoxaline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,ethanol +perrin2330,Oc1cnc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKaH1,-1.37,20,"C=0.003, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2330,Oc1cnc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKa1,9.1,20,"C=0.003, in aq. H2SO4 solutions",E3bg,Approximate,A3,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 +perrin2330,Oc1cnc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKaH1,-1.38,20,"C=6X10-5, in aq. H2SO4 solutions",O6,Uncertain,C23,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 +perrin2330,Oc1cnc2ccccc2n1,"InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKa1,9.14,25,C=0.0025,E3bg,Approximate,C23,,,"quinoxaline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKaH1,0.9,20,C=0.01,E3bg,Uncertain,A40,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKa1,8.68,20,C=0.01,E3bg,Approximate,A40,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKaH1,0.8,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,14+3, +perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKa1,8.75,14,I=0.3(NaCl),O5,Uncertain,I12,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,14+3, +perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKaH1,2.15,,"C=0.014, no details",,Uncertain,F33,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2331,Oc1cccc2nccnc12,"InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H",pKa1,8.73,,"C=0.014, no details",,Uncertain,F33,,,"quinoxaline, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2332,Oc1ccc2nccnc2c1,"InChI=1S/C8H6N2O/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-5,11H",pKaH1,1.4,20,"C=2X10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"quinoxaline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2332,Oc1ccc2nccnc2c1,"InChI=1S/C8H6N2O/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-5,11H",pKa1,7.94,20,C=0.002,E3bg,Approximate,A50,,,"quinoxaline, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2333,Cc1nc2ccccc2nc1O,"InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)",pKaH1,0.48,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 and HCl +perrin2333,Cc1nc2ccccc2nc1O,"InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)",pKa1,9.9,25,C=0.0025,E3bg,Approximate,C23,,,"quinoxaline, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2334,Sc1cnc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKaH1,-1.24,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A29,,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2334,Sc1cnc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKa1,7.2,20,C=2x10-4,O5,Approximate,A29,,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2334,Sc1cnc2ccccc2n1,"InChI=1S/C8H6N2S/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)",pKaH1,-1.11,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,C33,,,"quinoxaline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 +perrin2335,COc1cnc2ccccc2n1,"InChI=1S/C9H8N2O/c1-12-9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,0.28,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,20+5,H2SO4 and HCl +perrin2336,COc1nc2ccccc2nc1C,"InChI=1S/C10H10N2O/c1-7-10(13-2)12-9-6-4-3-5-8(9)11-7/h3-6H,1-2H3",pKaH1,1.38,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 and HCl +perrin2337,Cc1cnc2ccccc2n1,"InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3",pKaH1,0.95,20,C=0.1,E3bg,Uncertain,A34,,,"quinoxaline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2338,CNc1cnc2ccccc2n1,"InChI=1S/C9H9N3/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,12)",pKaH1,4.07,25,C=0.01,E3bg,Approximate,C23,,,"quinoxaline, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2339,CSc1cnc2ccccc2n1,"InChI=1S/C9H8N2S/c1-12-9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,0.29,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A29,,,"quinoxaline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2339,CSc1cnc2ccccc2n1,"InChI=1S/C9H8N2S/c1-12-9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,0.26,20,"C=5x10-5, in aq. H2SO4 or HCl solutions",O6,Uncertain,C23,,,"quinoxaline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,20+5,H2SO4 and HCl +perrin2340,c1ccc2c(c1)NCCN2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2",pKaH1,4.84,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2340,c1ccc2c(c1)NCCN2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2",pKaH2,2.11,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2341,COc1ccc2c(c1)NCCN2,"InChI=1S/C9H12N2O/c1-12-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3",pKaH1,5.26,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2341,COc1ccc2c(c1)NCCN2,"InChI=1S/C9H12N2O/c1-12-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3",pKaH2,1.93,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2342,Cc1ccc2c(c1)NCCN2,"InChI=1S/C9H12N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3",pKaH1,4.97,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2342,Cc1ccc2c(c1)NCCN2,"InChI=1S/C9H12N2/c1-7-2-3-8-9(6-7)11-5-4-10-8/h2-3,6,10-11H,4-5H2,1H3",pKaH2,2.03,25,"C=0.015 to 0.05, as dihydrochloride","E3bg, R4",Approximate,C13,,,"quinoxaline, 1,2,3,4-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2344,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH1,8.19,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2344,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH2,4.18,20,"I=0.1, ""mixed"" constants",E3bg,Approximate,S30,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2344,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH1,8.8,25,From titration of 0.4M solution with HCl,,Uncertain,J8,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,0.4M +perrin2345,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKaH1,1.6,20,C=0.05,E3bg,Uncertain,A39,,,Benzotriazole,['manual_inconsistent'],1,,perrin,,AH,, +perrin2345,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKa1,8.64,20,C=0.05,E3bg,Approximate,A39,,,Benzotriazole,['manual_inconsistent'],1,,perrin,,A,, +perrin2345,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKa1,8.2,not_stated,C=0.05,O5,Uncertain,F1,,,Benzotriazole,['manual_inconsistent'],1,,perrin,,A,, +perrin2347,c1cnc2nc[nH]c2c1,"InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)",pKaH1,3.92,20,C=0.01,E3bg,Approximate,M28,,,"1H-Imidazo[4,5-b]pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2347,c1cnc2nc[nH]c2c1,"InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)",pKa1,11.11,20,C=0.01,E3bg,Approximate,M28,,,"1H-Imidazo[4,5-b]pyridine","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2348,c1cc2[nH]cnc2cn1,"InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)",pKaH1,6.1,,No details,,Uncertain,A48,,,"1H-Imidazo[4,5-c]pyridine",['manual_inconsistent'],1,,perrin,,AH,, +perrin2348,c1cc2[nH]cnc2cn1,"InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)",pKa1,10.88,,No details,,Uncertain,A48,,,"1H-Imidazo[4,5-c]pyridine",['manual_inconsistent'],1,,perrin,,A,, +perrin2349,c1ccc2nncnc2c1,InChI=1S/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H,pKaH1,-0.82,20,In aq. H2SO4 solutions,O6,Uncertain,A72,,,"1,2,4-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 +perrin2350,Oc1ncnc2cccnc12,"InChI=1S/C7H5N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4H,(H,9,10,11)",pKaH1,<2,20,C=0.01,E3bg,Uncertain,A40,,,"1,3,5-Triazanaphthalene, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2350,Oc1ncnc2cccnc12,"InChI=1S/C7H5N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4H,(H,9,10,11)",pKa1,8.98,20,C=0.009,E3bg,Approximate,A40,,,"1,3,5-Triazanaphthalene, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2351,Oc1ncc2cccnc2n1,"InChI=1S/C7H5N3O/c11-7-9-4-5-2-1-3-8-6(5)10-7/h1-4H,(H,8,9,10,11)",pKaH1,1.81,20,C=0.005,E3bg,Uncertain,A41,,,"1,3,8-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2351,Oc1ncc2cccnc2n1,"InChI=1S/C7H5N3O/c11-7-9-4-5-2-1-3-8-6(5)10-7/h1-4H,(H,8,9,10,11)",pKa1,10.06,20,"C=0.0025, equilibrium pK, covalent hydration occurs",E3bg,Approximate,A41,,,"1,3,8-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2352,c1cnc2nccnc2c1,InChI=1S/C7H5N3/c1-2-6-7(9-3-1)10-5-4-8-6/h1-5H,pKaH1,1.2,20,C=0.05,E3bg,Uncertain,A50,,,"1,4,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2353,Nc1ccc2nccnc2n1,"InChI=1S/C7H6N4/c8-6-2-1-5-7(11-6)10-4-3-9-5/h1-4H,(H2,8,10,11)",pKaH1,4.25,20,C=2x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2353,Nc1ccc2nccnc2n1,"InChI=1S/C7H6N4/c8-6-2-1-5-7(11-6)10-4-3-9-5/h1-4H,(H2,8,10,11)",pKaH2,< -2,20,C=2x10-5,O6,Uncertain,B13,,,"1,4,5-Triazanaphthalene, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2354,OC1=Nc2cccnc2NC1,"InChI=1S/C7H7N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-3H,4H2,(H,8,9)(H,10,11)",pKaH1,5.24,20,C=5x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2354,OC1=Nc2cccnc2NC1,"InChI=1S/C7H7N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-3H,4H2,(H,8,9)(H,10,11)",pKa1,12.11,20,"C=7x10-5, in aq. KOH solutions",O7,Approximate,B13,,,"1,4,5-Triazanaphthalene, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,KOH +perrin2355,Oc1nc2cccnc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)",pKaH1,0.1,20,C=6x10-5 in aq. HCl solutions,O6,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2355,Oc1nc2cccnc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)",pKa1,8.49,20,C=3x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2355,Oc1nc2cccnc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)",pKa2,11.86,20,"C=2.5X10-5, in aq. KOH solutions",O7,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,KOH +perrin2356,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKaH1,2.7,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2356,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKa1,7.88,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2357,Oc1cnc2cccnc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-5-2-1-3-8-7(5)10-6/h1-4H,(H,8,10,11)",pKaH1,0.12,20,"C=5x10-5, in aq. H2SO4 solutions",O6,Approximate,A25,,,"1,4,5-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2357,Oc1cnc2cccnc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-5-2-1-3-8-7(5)10-6/h1-4H,(H,8,10,11)",pKa1,8.03,20,C=0.01,E3bg,Approximate,A25,,,"1,4,5-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2358,Oc1ccnc2nccnc12,"InChI=1S/C7H5N3O/c11-5-1-2-9-7-6(5)8-3-4-10-7/h1-4H,(H,9,10,11)",pKaH1,0.6,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Approximate,A50,,,"1,4,5-Triazanaphthalene, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2358,Oc1ccnc2nccnc12,"InChI=1S/C7H5N3O/c11-5-1-2-9-7-6(5)8-3-4-10-7/h1-4H,(H,9,10,11)",pKa1,8.81,20,C=0.01,E3bg,Approximate,A40,,,"1,4,5-Triazanaphthalene, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1,3.05,20,True pK by rapid titration of neutral solution,E3bg,Approximate,P25,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,neutral +perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH(eq),4.6,20,"Equilibrium pK, cation covalently hydrated",E3bg,Approximate,P25,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1(hydrated),8.5,20,pK of covalently hydrated species obtained by rapid titration,E3bg,Approximate,P25,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1,2.5,20,pK on rapid titration of neutral solution,E3bg,Uncertain,A48,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,neutral +perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH(eq),4.52,20,Equilibrium pK,E3bg,Approximate,A48,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2359,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH(neut),8.53,20,pK for rapid neutralization of acid solutions,E3bg,Approximate,A48,,,"1,4,6-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2360,OC1=Nc2cnccc2NC1,"InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)",pKaH1,7.92,20,C=5x10-5,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2360,OC1=Nc2cnccc2NC1,"InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)",pKa1,12.13,20,"C=5x10-5, in aq. KOH solutions",O7,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,KOH +perrin2360,OC1=Nc2cnccc2NC1,"InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)",pKaH1,7.96,20,C=6x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2360,OC1=Nc2cnccc2NC1,"InChI=1S/C7H7N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-3,9H,4H2,(H,10,11)",pKa1,12.24,20,"C=4x10-5, in aq. KOH solutions",O7,Approximate,A25,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,KOH +perrin2361,CC1Nc2ccncc2N=C1O,"InChI=1S/C8H9N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-5,10H,1H3,(H,11,12)",pKaH1,7.85,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2361,CC1Nc2ccncc2N=C1O,"InChI=1S/C8H9N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-5,10H,1H3,(H,11,12)",pKa1,12.28,20,C=1.7x10-5,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2362,Oc1nc2ccncc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-3-8-2-1-4(5)9-6/h1-3H,(H,9,11)(H,10,12)",pKaH1,1.37,20,"C=7x10-5, in aq. solutions",O6,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2362,Oc1nc2ccncc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-3-8-2-1-4(5)9-6/h1-3H,(H,9,11)(H,10,12)",pKa1,8.08,20,C=5-7x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2362,Oc1nc2ccncc2nc1O,"InChI=1S/C7H5N3O2/c11-6-7(12)10-5-3-8-2-1-4(5)9-6/h1-3H,(H,9,11)(H,10,12)",pKa2,13.5,20,C=5-7x10-5,O5,Uncertain,A25,,,"1,4,6-Triazanaphthalene, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2363,Oc1cnc2cnccc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)",pKaH1,3.76,20,C=7x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2363,Oc1cnc2cnccc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)",pKa1,7.9,20,C=7x10-5,O5,Approximate,A25,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2364,Oc1nccc2nccnc12,"InChI=1S/C7H5N3O/c11-7-6-5(1-2-10-7)8-3-4-9-6/h1-4H,(H,10,11)",pKaH1,-0.78,20,"C=2x10-4, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"1,4,6-Triazanaphthalene, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2364,Oc1nccc2nccnc12,"InChI=1S/C7H5N3O/c11-7-6-5(1-2-10-7)8-3-4-9-6/h1-4H,(H,10,11)",pKa1,11.08,20,C=0.01,E3bg,Approximate,A40,,,"1,4,6-Triazanaphthalene, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2365,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKaH1,4.57,20,,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2365,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKa1,8.33,20,,O5,Approximate,B13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2366,c1cnc2ncncc2n1,InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H,pKaH1,4.05,20,"C=0.05, (equilibrium, cation is covalently hydrated)",E3bg,Approximate,A31,,,Pteridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2366,c1cnc2ncncc2n1,InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H,pKaH1,4.09,not_stated,"(Equilibrium pK), in 0.02M acetate buffers",O5,Uncertain,D29,,,Pteridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2366,c1cnc2ncncc2n1,InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H,pKa1,11.9,20,"Equilibrium pK due to formation of 3,4-dihydro-4-hydroxy-pteridine",O5,Approximate,P23,,,Pteridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2367,CC(=O)Nc1ncc2nccnc2n1,"InChI=1S/C8H7N5O/c1-5(14)12-8-11-4-6-7(13-8)10-3-2-9-6/h2-4H,1H3,(H,10,11,12,13,14)",pKaH1,2.63,20,"C=0.02, sensitive to acids",E3bg,Approximate,A34,,,"pteridine, 2-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2368,CC(=O)Nc1ncnc2nccnc12,"InChI=1S/C8H7N5O/c1-5(14)13-8-6-7(11-4-12-8)10-3-2-9-6/h2-4H,1H3,(H,10,11,12,13,14)",pKaH1,1.21,20,C=0.1,E3bg,Approximate,A34,,,"pteridine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2369,COc1nc(NC(C)=O)nc2nccnc12,"InChI=1S/C9H9N5O2/c1-5(15)12-9-13-7-6(8(14-9)16-2)10-3-4-11-7/h3-4H,1-2H3,(H,11,12,13,14,15)",pKaH1,1.95,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-acetamido-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2370,CC(=O)CC1Nc2ncncc2N=C1O,"InChI=1S/C9H10N4O2/c1-5(14)2-6-9(15)13-7-3-10-4-11-8(7)12-6/h3-4,6H,2H2,1H3,(H,13,15)(H,10,11,12)",pKaH1,4.69,20,C=0.005,O5,Approximate,A25,,,"pteridine, 7-acetonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2370,CC(=O)CC1Nc2ncncc2N=C1O,"InChI=1S/C9H10N4O2/c1-5(14)2-6-9(15)13-7-3-10-4-11-8(7)12-6/h3-4,6H,2H2,1H3,(H,13,15)(H,10,11,12)",pKa1,10.81,20,C=0.005,E3bg,Approximate,A25,,,"pteridine, 7-acetonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2371,CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21,"InChI=1S/C16H18N4O/c1-12-15-16(18-11-17-12)19(8-9-20(15)13(2)21)10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3",pKaH1,5.45,20,,O5,Approximate,B106,,,"pteridine, 5-acetyl-8-benzyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2372,CC(=O)N1CCNc2ncnc(C)c21,"InChI=1S/C9H12N4O/c1-6-8-9(12-5-11-6)10-3-4-13(8)7(2)14/h5H,3-4H2,1-2H3,(H,10,11,12)",pKaH1,5.23,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5-acetyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2373,Nc1ncc2nccnc2n1,"InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,4.26,20,"C=0.01 (equilibrium pK, cation is covalently hydrated)",E3bg,Approximate,A31,,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2373,Nc1ncc2nccnc2n1,"InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,4.326,not_stated,In 0.02M acetate buffers,O5,Uncertain,D29,,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2374,Nc1ncnc2nccnc12,"InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,3.54,20,"C=0.005, equilibrium covalent hydration occurs",E3bg,Approximate,A31,,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2374,Nc1ncnc2nccnc12,"InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH2,>14,20,Equilibrium pK due to covalent hydration,E3bg,Uncertain,A31,,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2374,Nc1ncnc2nccnc12,"InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,3.454,not_stated,In 0.02M acetate buffers,O5,Uncertain,D29,,,"pteridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2375,Nc1cnc2ncncc2n1,"InChI=1S/C6H5N5/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,(H2,7,11)",pKaH1,4.13,20,C=0.005,E3bg,Approximate,A32,,,"pteridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2376,Nc1cnc2cncnc2n1,"InChI=1S/C6H5N5/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,(H2,7,8,10,11)",pKaH1,2.2,20,C=0.01,E3bg,Approximate,J1a,,,"pteridine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2377,Nc1nc(OCc2ccccc2)c2nccnc2n1,"InChI=1S/C13H11N5O/c14-13-17-11-10(15-6-7-16-11)12(18-13)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,14,16,17,18)",pKaH1,3.59,not_stated,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-benzoxy-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2378,Cc1nc2nc(N)nc(OCc3ccccc3)c2nc1C,"InChI=1S/C15H15N5O/c1-9-10(2)18-13-12(17-9)14(20-15(16)19-13)21-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,16,18,19,20)",pKaH1,3.9,not_stated,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-benzoxy-6,7-dimethyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2379,Cn1ccnc2c(N)nc(=N)nc1-2,"InChI=1S/C7H8N6/c1-13-3-2-10-4-5(8)11-7(9)12-6(4)13/h2-3H,1H3,(H3,8,9,11)",pKaH1,8.84,20,,O5,Approximate,B123,,,"pteridine, 4-amino-2,8-dihydro-2-imino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2380,Cc1nc2c(N)nc(=N)n(C)c2nc1C,"InChI=1S/C9H12N6/c1-4-5(2)13-8-6(12-4)7(10)14-9(11)15(8)3/h1-3H3,(H3,10,11,14)",pKaH1,11.86,20,,O5,Approximate,B123,,,"pteridine, 4-amino-1,2-dihydro-2-imino-1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2381,Cn1c(N)nc(=O)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)",pKaH1,2.8,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2381,Cn1c(N)nc(=O)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)",pKaH1,2.86,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,B123,,,"pteridine, 2-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2382,Cn1c(N)nc2nccnc2c1=O,"InChI=1S/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.21,20,"I not stated, may not be thermodynamic constant",O5,Approximate,B102,,,"pteridine, 2-amino-3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2382,Cn1c(N)nc2nccnc2c1=O,"InChI=1S/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.18,,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2383,Cn1ccnc2c(=O)nc(N)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)",pKaH1,5.4,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2383,Cn1ccnc2c(=O)nc(N)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)",pKa1,11.5,20,C=0.005,E3bg,Uncertain,B123,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2384,Cn1c(=O)cnc2cnc(N)nc21,"InChI=1S/C7H7N5O/c1-12-5(13)3-9-4-2-10-7(8)11-6(4)12/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.05,20,,O6,Approximate,P31,,,"pteridine, 2-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2385,Cn1c(=O)nc(N)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-6-4(9-2-3-10-6)5(8)11-7(12)13/h2-3H,1H3,(H2,8,11,13)",pKaH1,2.94,20,C=0.0025,E3bg,Approximate,B123,,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2385,Cn1c(=O)nc(N)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-6-4(9-2-3-10-6)5(8)11-7(12)13/h2-3H,1H3,(H2,8,11,13)",pKa1,12,20,C=0.0025,E3bg,Uncertain,B123,,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2386,Cc1nc2c(=O)nc(N)n(C)c2nc1C,"InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15)13-9(10)14(7)3/h1-3H3,(H2,10,13,15)",pKaH1,3.2,,No details,O,Uncertain,A66,,,"pteridine, 2-amino-1,4-dihydro-1,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2387,Cc1nc2nc(N)n(C)c(=O)c2nc1C,"InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15)14(3)9(10)13-7/h1-3H3,(H2,10,12,13)",pKaH1,2.6,,No details,O,Uncertain,A66,,,"pteridine, 2-amino-3,4-dihydro-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2388,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKaH1,6.08,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2388,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKa1,12.01,20,C=0.005,O5,Approximate,B123,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2389,Cc1nc2c(N)nc(=O)n(C)c2nc1C,"InChI=1S/C9H11N5O/c1-4-5(2)12-8-6(11-4)7(10)13-9(15)14(8)3/h1-3H3,(H2,10,13,15)",pKaH1,3.62,20,,O5,Approximate,B123,,,"pteridine, 4-amino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKaH1,1.6,20,C=5x10-5,O6,Uncertain,A33,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa1(anhydrous),6.59,20,"""Anhydrous"" species",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa2(anhydrous),9.31,20,"""Anhydrous"" species",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa1,6.88,20,"Equilibrium pKs, partial covalent hydration",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa2,9.32,20,"Equilibrium pKs, partial covalent hydration",E3bg,Approximate,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa1(hydrated),8.65,20,Covalently hydrated species,E3bg,Uncertain,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2390,Nc1nc(O)c2nc(O)cnc2n1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa2(hydrated),9.99,20,Covalently hydrated species,E3bg,Uncertain,I3,,,"pteridine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2391,Cc1cnc2nc(N)nc(C)c2n1,"InChI=1S/C8H9N5/c1-4-3-10-7-6(11-4)5(2)12-8(9)13-7/h3H,1-2H3,(H2,9,10,12,13)",pKaH1,2.66,20,C=10-4,O5,Approximate,A42,,,"pteridine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2392,Cc1cnc2c(C)nc(N)nc2n1,"InChI=1S/C8H9N5/c1-4-3-10-6-5(2)12-8(9)13-7(6)11-4/h3H,1-2H3,(H2,9,11,12,13)",pKaH1,2.59,20,C=10-4,O5,Approximate,A42,,,"pteridine, 2-amino-4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2393,Cc1nc2cnc(N)nc2nc1C,"InChI=1S/C8H9N5/c1-4-5(2)12-7-6(11-4)3-10-8(9)13-7/h3H,1-2H3,(H2,9,10,12,13)",pKaH1,3.39,20,"C=0.0025, equilibrium pK, cation is partially covalently hydrated",E3bg,Approximate,A42,,,"pteridine, 2-amino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2394,Cc1nc2ncnc(N)c2nc1C,"InChI=1S/C8H9N5/c1-4-5(2)13-8-6(12-4)7(9)10-3-11-8/h3H,1-2H3,(H2,9,10,11,13)",pKaH1,3.78,20,C=0.0025,E3bg,Approximate,B122,,,"pteridine, 4-amino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2395,Cc1nc2nc(N)nc(O)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h1-2H3,(H3,9,11,12,13,14)",pKaH1,2.6,,No details,O,Uncertain,A66,,,"pteridine, 2-amino-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2396,Nc1nc(O)c2nccnc2n1,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,2.27,20,"C=2x10-5 (K1), 4x10-5 (K2)",O5,Approximate,A33,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2396,Nc1nc(O)c2nccnc2n1,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",pKa1,7.96,20,"C=2x10-5 (K1), 4x10-5 (K2)",O5,Approximate,A33,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2396,Nc1nc(O)c2nccnc2n1,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,2.2,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2396,Nc1nc(O)c2nccnc2n1,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",pKa1,7.86,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2397,Nc1ncc2ncc(O)nc2n1,"InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)",pKaH1,1.5,20,,O5,Uncertain,P31,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2397,Nc1ncc2ncc(O)nc2n1,"InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)",pKa1,7.5,20,,O5,Uncertain,P31,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2398,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,2.95,20,C=0.002,O5,Approximate,B123,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2398,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,3.19,20,C=0.002,E3bg,Uncertain,A33,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2398,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKa1,9.99,20,C=0.002,E3bg,Approximate,A33,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2399,Cc1nc2nc(O)nc(N)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)",pKaH1,3.45,20,,O5,Approximate,B123,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2399,Cc1nc2nc(O)nc(N)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)",pKa1,10.73,20,,O5,Approximate,B123,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2400,CC(C)Oc1nc(N)nc2nccnc12,"InChI=1S/C9H11N5O/c1-5(2)15-8-6-7(12-4-3-11-6)13-9(10)14-8/h3-5H,1-2H3,(H2,10,12,13,14)",pKaH1,3.67,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2401,Cc1nc2nc(N)nc(OC(C)C)c2nc1C,"InChI=1S/C11H15N5O/c1-5(2)17-10-8-9(15-11(12)16-10)14-7(4)6(3)13-8/h5H,1-4H3,(H2,12,14,15,16)",pKaH1,4.34,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-isopropoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2402,COc1nc(N)nc2nccnc12,"InChI=1S/C7H7N5O/c1-13-6-4-5(10-3-2-9-4)11-7(8)12-6/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,3.44,20,C=0.005,E3bg,Approximate,B123,,,"pteridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2402,COc1nc(N)nc2nccnc12,"InChI=1S/C7H7N5O/c1-13-6-4-5(10-3-2-9-4)11-7(8)12-6/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,3.5,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P28,,,"pteridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2403,COc1nc(N)nc2nc(C)c(C)nc12,"InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15-3)14-9(10)13-7/h1-3H3,(H2,10,12,13,14)",pKaH1,3.99,20,"I not stated, may not be thermodynamic constant","E, O",Uncertain,P29,,,"pteridine, 2-amino-4-methoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2404,Cc1nc(N)nc2nccnc12,"InChI=1S/C7H7N5/c1-4-5-6(10-3-2-9-5)12-7(8)11-4/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,2.81,20,C=0.0025,E3bg,Approximate,A42,,,"pteridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2405,Cc1cnc2nc(N)ncc2n1,"InChI=1S/C7H7N5/c1-4-2-9-6-5(11-4)3-10-7(8)12-6/h2-3H,1H3,(H2,8,9,10,12)",pKaH1,4.03,20,"C=0.005, equilibrium cation is partially covalently hydrated",E3bg,Approximate,A42,,,"pteridine, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2406,Cc1cnc2cnc(N)nc2n1,"InChI=1S/C7H7N5/c1-4-2-9-5-3-10-7(8)12-6(5)11-4/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,3.73,20,"C=0.01, equilibrium cation is partially covalently hydrated",E3bg,Approximate,A42,,,"pteridine, 2-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2407,Cc1nc(N)c2nccnc2n1,"InChI=1S/C7H7N5/c1-4-11-6(8)5-7(12-4)10-3-2-9-5/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,4.28,20,C=0.005,E3bg,Approximate,A42,,,"pteridine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2408,CC1Nc2nc(N)nc(O)c2NC1C,"InChI=1S/C8H13N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-4,10H,1-2H3,(H4,9,11,12,13,14)",pKaH1,5.6,Not stated,,E,Uncertain,P41,,,"pteridine, 2-amino-5,6,7,8-tetrahydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2408,CC1Nc2nc(N)nc(O)c2NC1C,"InChI=1S/C8H13N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h3-4,10H,1-2H3,(H4,9,11,12,13,14)",pKa1,10.4,Not stated,,E,Uncertain,P41,,,"pteridine, 2-amino-5,6,7,8-tetrahydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2409,Cc1nc2nc(N)nc(C)c2nc1C,"InChI=1S/C9H11N5/c1-4-5(2)12-8-7(11-4)6(3)13-9(10)14-8/h1-3H3,(H2,10,12,13,14)",pKaH1,2.99,20,C=5x10-5,O5,Approximate,A42,,,"pteridine, 2-amino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2410,Oc1ncnc2ncc(CNc3ccccc3)nc12,"InChI=1S/C13H11N5O/c19-13-11-12(16-8-17-13)15-7-10(18-11)6-14-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17,19)",pKaH1,<3,20,C=0.001,E3bg,Very uncertain,A15,,,"pteridine, 6-anilinomethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2410,Oc1ncnc2ncc(CNc3ccccc3)nc12,"InChI=1S/C13H11N5O/c19-13-11-12(16-8-17-13)15-7-10(18-11)6-14-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,15,16,17,19)",pKa1,7.93,20,C=0.001,E3bg,Approximate,A15,,,"pteridine, 6-anilinomethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2411,Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C,"InChI=1S/C15H14N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7H,8H2,1-2H3,(H,18,20,21)",pKaH1,0.25,20,"I not stated, may not be thermodynamic constant","E, I",Uncertain,P30,,,"pteridine, 8-benzyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2411,Cc1nc2c(=O)nc(O)nc-2n(Cc2ccccc2)c1C,"InChI=1S/C15H14N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7H,8H2,1-2H3,(H,18,20,21)",pKa1,9.04,20,"I not stated, may not be thermodynamic constant","E, I",Uncertain,P30,,,"pteridine, 8-benzyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2412,Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1,"InChI=1S/C15H16N4O/c1-12-14-15(17-10-16-12)18(7-8-19(14)11-20)9-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3",pKaH1,5.42,20,,O5,Approximate,B106,,,"pteridine, 8-benzyl-5-formyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2414,CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2,"InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)",pKaH1,7.31,25,C=0.0015,E3bg,Uncertain,C36,,,"pteridine, 4-carboxy-2-dimethylamino-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin2415,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,"InChI=1S/C9H10N4O4/c1-2-17-9-12-6(8(15)16)5-7(13-9)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)",pKaH1,0.81,25,In aq. NaOH solutions,O6,Uncertain,C36,,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,NaOH +perrin2415,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,"InChI=1S/C9H10N4O4/c1-2-17-9-12-6(8(15)16)5-7(13-9)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)",pKa1,5.31,25,C=0.004,E3bg,Uncertain,C36,,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,Room, +perrin2415,CCOc1nc2c(c(C(=O)O)n1)N=C(O)CN2,"InChI=1S/C9H10N4O4/c1-2-17-9-12-6(8(15)16)5-7(13-9)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H,15,16)(H,10,12,13)",pKa2,12.83,25,In aq. NaOH solutions,O7,Uncertain,C36,,,"pteridine, 4-carboxy-2-ethoxy-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,Room,NaOH +perrin2416,Clc1cnc2ncncc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,pKaH1,3.68,20,"C=10-4, in 0.01M formate buffers, cation hydrates covalently, equilibrium pK",O5,Approximate,C34,,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2417,CCOC(=O)c1nc(Cl)nc2c1N=C(O)CN2,"InChI=1S/C9H9ClN4O3/c1-2-17-8(16)6-5-7(14-9(10)13-6)11-3-4(15)12-5/h2-3H2,1H3,(H,12,15)(H,11,13,14)",pKaH1,-0.54,25,In aq. H2SO4 solutions,O6,Uncertain,C36,,,"pteridine, 2-chloro-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room,H2SO4 +perrin2418,CCN1CCNc2c(C)nc(Cl)nc21,"InChI=1S/C9H13ClN4/c1-3-14-5-4-11-7-6(2)12-9(10)13-8(7)14/h11H,3-5H2,1-2H3",pKaH1,3.76,20,,O5,Uncertain,B107,,,"pteridine, 2-chloro-8-ethyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2419,N#CCC1Nc2ncncc2N=C1O,"InChI=1S/C8H7N5O/c9-2-1-5-8(14)13-6-3-10-4-11-7(6)12-5/h3-5H,1H2,(H,13,14)(H,10,11,12)",pKaH1,4.16,20,C=0.0025,E3bg,Approximate,A25,,,"pteridine, 7-cyanomethyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2419,N#CCC1Nc2ncncc2N=C1O,"InChI=1S/C8H7N5O/c9-2-1-5-8(14)13-6-3-10-4-11-7(6)12-5/h3-5H,1H2,(H,13,14)(H,10,11,12)",pKa1,9.91,20,C=0.0025,E3bg,Approximate,A25,,,"pteridine, 7-cyanomethyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2420,CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21,"InChI=1S/C11H14N4O2/c1-7-10-11(13-6-12-7)15(9(3)17)5-4-14(10)8(2)16/h6H,4-5H2,1-3H3",pKaH1,2.12,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5,8-diacetyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2421,Nc1nc(N)c2nccnc2n1,"InChI=1S/C6H6N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h1-2H,(H4,7,8,10,11,12)",pKaH1,5.3,20,C=0.002,E3bg,Approximate,A33,,,"pteridine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2421,Nc1nc(N)c2nccnc2n1,"InChI=1S/C6H6N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h1-2H,(H4,7,8,10,11,12)",pKaH2,<0.5,20,C=0.017,E3bg,Uncertain,A33,,,"pteridine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2422,Nc1cnc2ncnc(N)c2n1,"InChI=1S/C6H6N6/c7-3-1-9-6-4(12-3)5(8)10-2-11-6/h1-2H,(H2,7,12)(H2,8,9,10,11)",pKaH1,4.33,20,C=2x10-4,O5,Approximate,A43,,,"pteridine, 4,6-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2423,Nc1cnc2c(N)ncnc2n1,"InChI=1S/C6H6N6/c7-3-1-9-4-5(8)10-2-11-6(4)12-3/h1-2H,(H4,7,8,10,11,12)",pKaH1,4.96,20,C=0.001,E3bg,Approximate,A43,,,"pteridine, 4,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2424,CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O,"InChI=1S/C13H16N4O5/c1-3-21-12(19)8(13(20)22-4-2)9-11(18)16-7-5-14-6-15-10(7)17-9/h5-6,8-9H,3-4H2,1-2H3,(H,16,18)(H,14,15,17)",pKaH1,4.11,20,"C=0.0025 (K1), 0.005 (K2)",E3bg,Approximate,A25,,,"pteridine, 7-di(ethoxycarbonyl)methyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2424,CCOC(=O)C(C(=O)OCC)C1Nc2ncncc2N=C1O,"InChI=1S/C13H16N4O5/c1-3-21-12(19)8(13(20)22-4-2)9-11(18)16-7-5-14-6-15-10(7)17-9/h5-6,8-9H,3-4H2,1-2H3,(H,16,18)(H,14,15,17)",pKa1,10.19,20,"C=0.0025 (K1), 0.005 (K2)",E3bg,Approximate,A25,,,"pteridine, 7-di(ethoxycarbonyl)methyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2425,OC1=Nc2cnc(O)nc2NC1,"InChI=1S/C6H6N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1H,2H2,(H,9,11)(H2,7,8,10,12)",pKaH1,2.8,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2425,OC1=Nc2cnc(O)nc2NC1,"InChI=1S/C6H6N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1H,2H2,(H,9,11)(H2,7,8,10,12)",pKa1,10.22,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2426,CN1c2cncnc2N=C(O)C1O,"InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,7,13H,1H3,(H,8,9,10,12)",pKaH1,2.88,20,C=0.01,E3bg,Approximate,B128,,,"pteridine, 5,6-dihydro-6,7-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2426,CN1c2cncnc2N=C(O)C1O,"InChI=1S/C7H8N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3,7,13H,1H3,(H,8,9,10,12)",pKa1,9.36,20,C=0.01,E3bg,Approximate,B128,,,"pteridine, 5,6-dihydro-6,7-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2427,CC1=Nc2c(C)ncnc2NC1,"InChI=1S/C8H10N4/c1-5-3-9-8-7(12-5)6(2)10-4-11-8/h4H,3H2,1-2H3,(H,9,10,11)",pKaH1,6,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 7,8-dihydro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2428,OC1=Nc2nccnc2CN1,"InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)",pKaH1,0,20,"C=10-4, unstable in alkali",O6,Uncertain,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2428,OC1=Nc2nccnc2CN1,"InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)",pKa1,12.6,20,"C=10-4, unstable in alkali",O7,Uncertain,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2429,OC1NC=Nc2nccnc21,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3,6,11H,(H,8,9,10)",pKaH1,4.75,20,Neutral molecule partially dehydrates to pteridine,O5,Approximate,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2429,OC1NC=Nc2nccnc21,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3,6,11H,(H,8,9,10)",pKa1,11.25,20,Neutral molecule partially dehydrates to pteridine,O5,Approximate,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2430,Oc1ncnc2c1NCC=N2,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h2-3,7H,1H2,(H,9,10,11)",pKaH1,2.94,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2430,Oc1ncnc2c1NCC=N2,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h2-3,7H,1H2,(H,9,10,11)",pKa1,10.24,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2431,OC1=Nc2ncncc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)",pKaH1,3.34,20,C=0.0025,E3bg,Approximate,A32,,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2431,OC1=Nc2ncncc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)",pKa1,9.96,20,C=0.0025,E3bg,Approximate,A32,,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2432,Oc1ncc2c(n1)NCC=N2,"InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)",pKaH1,3.46,20,C=0.02,E3bg,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2433,Oc1ncnc2c1N=CCN2,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)",pKaH1,0.32,20,,O6,Approximate,A46,,,"pteridine, 7,8-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2433,Oc1ncnc2c1N=CCN2,"InChI=1S/C6H6N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1,3H,2H2,(H2,8,9,10,11)",pKa1,12.13,20,,O7,Uncertain,A46,,,"pteridine, 7,8-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2434,OC1=Nc2cncnc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1,3H,2H2,(H,10,11)(H,7,8,9)",pKaH1,4.76,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2434,OC1=Nc2cncnc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1,3H,2H2,(H,10,11)(H,7,8,9)",pKa1,10.56,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2435,CC1=Nc2c(C)nc(O)nc2NC1,"InChI=1S/C8H10N4O/c1-4-3-9-7-6(10-4)5(2)11-8(13)12-7/h3H2,1-2H3,(H2,9,11,12,13)",pKaH1,3.96,20,C=0.01,E3bg,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2435,CC1=Nc2c(C)nc(O)nc2NC1,"InChI=1S/C8H10N4O/c1-4-3-9-7-6(10-4)5(2)11-8(13)12-7/h3H2,1-2H3,(H2,9,11,12,13)",pKa1,12.5,20,C=10-4,O7,Uncertain,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2437,Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C,"InChI=1S/C10H12N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h15H,3-4H2,1-2H3,(H,13,16,17)",pKaH1,0.5,20,"I not stated, may not be thermodynamic constants",E or O,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2437,Cc1nc2c(=O)nc(O)nc-2n(CCO)c1C,"InChI=1S/C10H12N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h15H,3-4H2,1-2H3,(H,13,16,17)",pKa1,9.35,20,"I not stated, may not be thermodynamic constants",E or O,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2438,Cc1nc2c(O)nc(=N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKaH1,5.84,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-4-hydroxy-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2438,Cc1nc2c(O)nc(=N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKa1,8.91,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-4-hydroxy-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2439,Cc1cnc2c(n1)CNC(O)=N2,"InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2H,3H2,1H3,(H2,8,9,11,12)",pKaH1,0.2,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2439,Cc1cnc2c(n1)CNC(O)=N2,"InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2H,3H2,1H3,(H2,8,9,11,12)",pKa1,13.05,20,C=10-4,O7,Uncertain,A45,,,"pteridine, 3,4-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2440,CC1=Nc2nccnc2C(O)N1,"InChI=1S/C7H8N4O/c1-4-10-6-5(7(12)11-4)8-2-3-9-6/h2-3,7,12H,1H3,(H,9,10,11)",pKaH1,5.45,20,"From equilibrium pK of 2-methyl pteridine, taking concentration ratio of 2-methylpteridine to 3,4-dihydro-4-hydroxy-2-methylpteridine of 2.8",,Uncertain,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2441,Cc1cnc2c(n1)N=CNC2O,"InChI=1S/C7H8N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3,7,12H,1H3,(H,9,10,11)",pKaH1,4.91,25,"From equilibrium pK of 7-methylpteridine, taking concentration ratio of 7-methylpteridine to 3,4-dihydro-4-hydroxy-7-methylpteridine of 25",,Uncertain,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2441,Cc1cnc2c(n1)N=CNC2O,"InChI=1S/C7H8N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3,7,12H,1H3,(H,9,10,11)",pKa1,11.76,25,"From equilibrium pK of 7-methylpteridine, taking concentration ratio of 7-methylpteridine to 3,4-dihydro-4-hydroxy-7-methylpteridine of 25",,Uncertain,P23,,,"pteridine, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2442,CC1=Nc2cnc(O)nc2NC1,"InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h3H,2H2,1H3,(H2,8,9,11,12)",pKaH1,3.38,20,C=0.02,E3bg,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2442,CC1=Nc2cnc(O)nc2NC1,"InChI=1S/C7H8N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h3H,2H2,1H3,(H2,8,9,11,12)",pKa1,11.89,20,C=10-4,O5,Approximate,A45,,,"pteridine, 7,8-dihydro-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2443,Cn1c(=O)nc(O)c2nccnc21,"InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)",pKaH1,-2.81,25,In aq. H2SO4 solutions,O6,Uncertain,L52,,,"pteridine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp.,H2SO4 +perrin2443,Cn1c(=O)nc(O)c2nccnc21,"InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)",pKa1,8.45,20,May not be thermodynamic constant,E or O,Uncertain,P26,,,"pteridine, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2444,CN1C(=O)c2nccnc2NC1O,"InChI=1S/C7H8N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3,7,13H,1H3,(H,9,10)",pKaH1,-2.75,25,In aq. H2SO4 solutions,O6,Uncertain,L52,," “Note from transcription: Naming for “Pteridine, 1,4(or 3,4)-dihydro-2(or 4)-hydroxy-3-methyl-4(or 2)-oxo-”","pteridine, 1(3),4-dihydro-2(4)-hydroxy-3-methyl-4(2)-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp.,H2SO4 +perrin2444,CN1C(=O)c2nccnc2NC1O,"InChI=1S/C7H8N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3,7,13H,1H3,(H,9,10)",pKa1,8,20,May not be thermodynamic constant,E or O,Uncertain,P26,," “Note from transcription: Naming for “Pteridine, 1,4(or 3,4)-dihydro-2(or 4)-hydroxy-3-methyl-4(or 2)-oxo-”","pteridine, 1(3),4-dihydro-2(4)-hydroxy-3-methyl-4(2)-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin2445,Cc1nc2c(=O)nc(O)nc-2n(C)c1C,"InChI=1S/C9H10N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h1-3H3,(H,12,14,15)",pKaH1,0.85,20,"I not stated, may not be thermodynamic constant",E or I,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2445,Cc1nc2c(=O)nc(O)nc-2n(C)c1C,"InChI=1S/C9H10N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h1-3H3,(H,12,14,15)",pKa1,9.86,20,"I not stated, may not be thermodynamic constant",E or I,Uncertain,P30,,,"pteridine, 4,8-dihydro-2-hydroxy-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2446,Cn1cnc(=N)c2nccnc21,"InChI=1S/C7H7N5/c1-12-4-11-6(8)5-7(12)10-3-2-9-5/h2-4,8H,1H3",pKaH1,9.48,20,"C=0.005, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2447,Cc1nc2c(=N)ncn(C)c2nc1C,"InChI=1S/C9H11N5/c1-5-6(2)13-9-7(12-5)8(10)11-4-14(9)3/h4,10H,1-3H3",pKaH1,10.44,20,"C=0.005, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-4-imino-1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2448,Cc1nc2cnc(=N)nc-2n(C)c1C,"InChI=1S/C9H11N5/c1-5-6(2)14(3)8-7(12-5)4-11-9(10)13-8/h4,10H,1-3H3",pKaH1,5.59,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-2-imino-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2449,CN=c1ncn(C)c2nccnc12,"InChI=1S/C8H9N5/c1-9-7-6-8(11-4-3-10-6)13(2)5-12-7/h3-5H,1-2H3",pKaH1,10.3,20,"C=0.01, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-1-methyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2450,Cn1c(=O)ncc2nccnc21,"InChI=1S/C7H6N4O/c1-11-6-5(4-10-7(11)12)8-2-3-9-6/h2-4H,1H3",pKaH1,<1,20,C=0.01,E3bg,Very uncertain,A35,,,"pteridine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2450,Cn1c(=O)ncc2nccnc21,"InChI=1S/C7H6N4O/c1-11-6-5(4-10-7(11)12)8-2-3-9-6/h2-4H,1H3",pKa1,11.46,20,C=0.01,E3bg,Approximate,A35,,,"pteridine, 1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2451,Cn1cnc(=O)c2nccnc21,"InChI=1S/C7H6N4O/c1-11-4-10-7(12)5-6(11)9-3-2-8-5/h2-4H,1H3",pKaH1,1.18,20,C=0.025,E3bg,Uncertain,B128,,,"pteridine, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2452,Cn1cc2nccnc2nc1=O,"InChI=1S/C7H6N4O/c1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-4H,1H3",pKaH1,<1,20,C=0.01,E3bg,Very uncertain,A135,,,"pteridine, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2452,Cn1cc2nccnc2nc1=O,"InChI=1S/C7H6N4O/c1-11-4-5-6(10-7(11)12)9-3-2-8-5/h2-4H,1H3",pKa1,11.04,20,C=0.01,E3bg,Approximate,A135,,,"pteridine, 2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2453,Cn1cnc2nccnc2c1=O,"InChI=1S/C7H6N4O/c1-11-4-10-6-5(7(11)12)8-2-3-9-6/h2-4H,1H3",pKaH1,-0.47,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,B128,,,"pteridine, 3,4-dihydro-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2454,Cn1c(=O)cnc2ncncc21,"InChI=1S/C7H6N4O/c1-11-5-2-8-4-10-7(5)9-3-6(11)12/h2-4H,1H3",pKaH1,3.7,20,C=0.01,E3bg,Approximate,A35,,,"pteridine, 5,6-dihydro-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2454,Cn1c(=O)cnc2ncncc21,"InChI=1S/C7H6N4O/c1-11-5-2-8-4-10-7(5)9-3-6(11)12/h2-4H,1H3",pKa1,10.6,20,C=0.01,E3bg,Uncertain,A35,,,"pteridine, 5,6-dihydro-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2455,Cn1c(=O)cnc2cncnc21,"InChI=1S/C7H6N4O/c1-11-6(12)3-9-5-2-8-4-10-7(5)11/h2-4H,1H3",pKaH1,1.1,20,C=0.03,E3bg,Uncertain,A32,,,"pteridine, 7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2456,CN=c1ncn(C)c2nc(C)c(C)nc12,"InChI=1S/C10H13N5/c1-6-7(2)14-10-8(13-6)9(11-3)12-5-15(10)4/h5H,1-4H3",pKaH1,11.39,20,"C=0.01, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 1,4-dihydro-1,6,7-trimethyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2457,CN=c1ncc2nc(C)c(C)n(C)c-2n1,"InChI=1S/C10H13N5/c1-6-7(2)15(4)9-8(13-6)5-12-10(11-3)14-9/h5H,1-4H3",pKaH1,6.1,not_stated,C=0.001,E3bg,Uncertain,F15,,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2458,CN=c1ncnc2n(C)c(C)c(C)nc1-2,"InChI=1S/C10H13N5/c1-6-7(2)15(4)10-8(14-6)9(11-3)12-5-13-10/h5H,1-4H3",pKaH1,6.62,20,"C=0.0017, as hydrochloride",E3bg,Approximate,B122,,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2459,Cc1nc2c(=O)ncn(C)c2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)12-8-7(11-5)9(14)10-4-13(8)3/h4H,1-3H3",pKaH1,1.73,20,C=2.5x10-5,O6,Approximate,B122,,,"pteridine, 1,4-dihydro-1,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2460,Cc1nc2cn(C)c(=O)nc2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)11-8-7(10-5)4-13(3)9(14)12-8/h4H,1-3H3",pKaH1,<2,20,C=0.05,E3bg,Very uncertain,B128,,,"pteridine, 2,3-dihydro-3,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2460,Cc1nc2cn(C)c(=O)nc2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)11-8-7(10-5)4-13(3)9(14)12-8/h4H,1-3H3",pKa1,11.43,20,C=0.05,E3bg,Approximate,B128,,,"pteridine, 2,3-dihydro-3,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2461,Cc1nc2cnc(=O)nc-2n(C)c1C,"InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3",pKaH1,<2,20,C=0.0025,E3bg,Very uncertain,B128,,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2461,Cc1nc2cnc(=O)nc-2n(C)c1C,"InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3",pKa1,10.28,20,C=0.0025,E3bg,Approximate,B128,,,"pteridine, 2,8-dihydro-6,7,8-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2462,Cc1nc2ncn(C)c(=O)c2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)12-8-7(11-5)9(14)13(3)4-10-8/h4H,1-3H3",pKaH1,-0.05,20,No details,,Uncertain,B117,,,"pteridine, 3,4-dihydro-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2463,Cc1nc2c(=O)ncnc-2n(C)c1C,"InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(12-5)9(14)11-4-10-8/h4H,1-3H3",pKaH1,4.7,20,Not thermodynamic constants,E3bg,Uncertain,B128,,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2463,Cc1nc2c(=O)ncnc-2n(C)c1C,"InChI=1S/C9H10N4O/c1-5-6(2)13(3)8-7(12-5)9(14)11-4-10-8/h4H,1-3H3",pKa1,9.46,20,Not thermodynamic constants,E3bg,Uncertain,B128,,,"pteridine, 4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKaH1,<1.0,20,C=0.05,E3bg,Uncertain,A32,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa1,7.94,20,C=0.01,E3bg,Approximate,A32,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKaH1,-3,25,"C=5x10-5, in aq. H2SO4 solutions",O6,Uncertain,L52,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp.,H2SO4 +perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa2,12.64,25,Also calculates pK excited states from spectral shifts,O6,Uncertain,L52,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,room_temp. (assumed), +perrin2464,Oc1nc(O)c2nccnc2n1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa1,7.95,,May not be thermodynamic constant,E or O,Uncertain,P26,,,"pteridine, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2465,Oc1nc2cncnc2nc1O,"InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKaH1,<2.7,20,C=0.002,E3bg,Uncertain,A32,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2465,Oc1nc2cncnc2nc1O,"InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,10,20,C=0.002,E3bg,Uncertain,A32,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2465,Oc1nc2cncnc2nc1O,"InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,6.89,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2466,Cc1nc2cncnc2nc1C,"InChI=1S/C8H8N4/c1-5-6(2)12-8-7(11-5)3-9-4-10-8/h3-4H,1-2H3",pKaH1,2.86,20,C=0.05 probably equilibrium pK involving covalently-hydrated cation,E3bg,Approximate,A71,,,"pteridine, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2467,CN(C)c1ncc2nccnc2n1,"InChI=1S/C8H9N5/c1-13(2)8-11-5-6-7(12-8)10-4-3-9-6/h3-5H,1-2H3",pKaH1,3,20,C=0.01,E3bg,Approximate,A31,,,"pteridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2468,CN(C)c1ncnc2nccnc12,"InChI=1S/C8H9N5/c1-13(2)8-6-7(11-5-12-8)10-4-3-9-6/h3-5H,1-2H3",pKaH1,4.3,20,C=0.01,E3bg,Approximate,A33,,,"pteridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2469,CN(C)c1cnc2ncncc2n1,"InChI=1S/C8H9N5/c1-13(2)7-4-10-8-6(12-7)3-9-5-11-8/h3-5H,1-2H3",pKaH1,4.29,20,C=0.005,E3bg,Approximate,A32,,,"pteridine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2470,CN(C)c1cnc2cncnc2n1,"InChI=1S/C8H9N5/c1-13(2)7-4-10-6-3-9-5-11-8(6)12-7/h3-5H,1-2H3",pKaH1,2.5,20,C=0.01,E3bg,Approximate,A34,,,"pteridine, 7-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2471,Cc1nc2ncnc(N(C)C)c2nc1C,"InChI=1S/C10H13N5/c1-6-7(2)14-9-8(13-6)10(15(3)4)12-5-11-9/h5H,1-4H3",pKaH1,4.82,20,C=0.0025,E3bg,Approximate,B122,,,"pteridine, 4-dimethylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2472,CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)CN2,"InChI=1S/C11H15N5O3/c1-4-19-10(18)8-7-9(12-5-6(17)13-7)15-11(14-8)16(2)3/h4-5H2,1-3H3,(H,13,17)(H,12,14,15)",pKaH1,4.53,25,,O5,Uncertain,C36,,,"pteridine, 2-dimethylamino-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin2473,CN(C)c1nc(O)c2nccnc2n1,"InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.26,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2473,CN(C)c1nc(O)c2nccnc2n1,"InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,7.81,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2474,CNc1ncnc2nc(C)c(C)nc12,"InChI=1S/C9H11N5/c1-5-6(2)14-9-7(13-5)8(10-3)11-4-12-9/h4H,1-3H3,(H,10,11,12,14)",pKaH1,4.15,20,C=0.0025,E3bg,Approximate,B122,,,"pteridine, 6,7-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2475,CCOC(=O)c1nc(O)nc2c1N=C(O)CN2,"InChI=1S/C9H10N4O4/c1-2-17-8(15)6-5-7(13-9(16)12-6)10-3-4(14)11-5/h2-3H2,1H3,(H,11,14)(H2,10,12,13,16)",pKaH1,1.75,25,,O5,Uncertain,C36,,,"pteridine, 4-ethoxycarbonyl-7,8-dihydro-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin2476,CCOC(=O)c1nc(OCC)nc2c1N=C(O)CN2,"InChI=1S/C11H14N4O4/c1-3-18-10(17)8-7-9(12-5-6(16)13-7)15-11(14-8)19-4-2/h3-5H2,1-2H3,(H,13,16)(H,12,14,15)",pKaH1,3.14,25,C=4x10-5,O5,Uncertain,C36,,,"pteridine, 2-ethoxy-4-ethoxycarbonyl-7,8-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room, +perrin2477,CCn1c2nc(O)nc(=O)c-2nc(C)c1C,"InChI=1S/C10H12N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h4H2,1-3H3,(H,13,15,16)",pKaH1,0.9,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P30,,,"pteridine, 8-ethyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2477,CCn1c2nc(O)nc(=O)c-2nc(C)c1C,"InChI=1S/C10H12N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h4H2,1-3H3,(H,13,15,16)",pKa1,10.12,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P30,,,"pteridine, 8-ethyl-4,8-dihydro-2-hydroxy-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2478,O=CN1CCNc2ncncc21,"InChI=1S/C7H8N4O/c12-5-11-2-1-9-7-6(11)3-8-4-10-7/h3-5H,1-2H2,(H,8,9,10)",pKaH1,4.99,20,C=0.0025,E3bg,Approximate,B107,,,"pteridine, 5-formyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2479,Cc1ncnc2c1N(C=O)CCN2,"InChI=1S/C8H10N4O/c1-6-7-8(11-4-10-6)9-2-3-12(7)5-13/h4-5H,2-3H2,1H3,(H,9,10,11)",pKaH1,5.42,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5-formyl-5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2480,NNc1ncnc2nccnc12,"InChI=1S/C6H6N6/c7-12-6-4-5(10-3-11-6)9-2-1-8-4/h1-3H,7H2,(H,9,10,11,12)",pKaH1,3.98,20,C=0.005,E3bg,Approximate,A34,,,"pteridine, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKaH1,<2,20,C=0.01,E3bg,Uncertain,A31,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1,11.16,20,C=0.01,E3bg,Approximate,A31,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1(anhydrous),7.7,20,"True of anhydrous species, rapid titration",E3bg,Uncertain,P25,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKaH1(hydrate),10.15,20,Equilibrium pK involving covalently hydrated neutral molecule,E3bg,Approximate,P25,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2481,Oc1ncc2nccnc2n1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKaH1(hydrate),11.05,20,"pK of covalently hydrated species, rapid titration",E3bg,Approximate,P25,,,"pteridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2482,Oc1ncnc2nccnc12,"InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKaH1,-0.17,20,"C=10-4, in aq. H2SO4 solutions",O6,Approximate,B128,,,"pteridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2482,Oc1ncnc2nccnc12,"InChI=1S/C6H4N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1,7.92,20,C=0.01,E3bg,Approximate,A31,,,"pteridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2483,Oc1cnc2ncncc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKaH1,3.65,20,C=0.002,E3bg,Approximate,A32,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2483,Oc1cnc2ncncc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa1,6.7,20,C=0.002,E3bg,Uncertain,A32,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2483,Oc1cnc2ncncc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa1,6.45,20,"C=0.001, true pK of 6-hydroxypteridine",E3bg,Approximate,P25,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2483,Oc1cnc2ncncc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa1(eq),8.55,20,Equilibrium involving anhydrous and covalently- hydrated species,E3bg,Approximate,P25,,,"pteridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2483a,OC1=Nc2cncnc2NC1O,"InChI=1S/C6H6N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2,6,12H,(H,9,11)(H,7,8,10)",pKaH2,9.9,20,Transcription note: Originally from entry for 6-hydroxypteridine; original tabulation seems erroneous,E3bg,Approximate,P25,,,"pteridine, 7,8-dihydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2484,Oc1cnc2cncnc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",pKaH2,-2,20,C=0.005,O6,Uncertain,A32,,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2484,Oc1cnc2cncnc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",pKaH1,1.2,20,C=0.005,O6,Uncertain,A32,,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2484,Oc1cnc2cncnc2n1,"InChI=1S/C6H4N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",pKa1,6.43,20,C=0.005,E3bg,Approximate,A32,,,"pteridine, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2485,CNc1nc(O)c2nc(C)c(C)nc2n1,"InChI=1S/C9H11N5O/c1-4-5(2)12-7-6(11-4)8(15)14-9(10-3)13-7/h1-3H3,(H2,10,12,13,14,15)",pKaH1,2.4,,No details,O,Uncertain,A66,,,"pteridine, 4-hydroxy-6,7-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2486,COc1nc(O)c2nccnc2n1,"InChI=1S/C7H6N4O2/c1-13-7-10-5-4(6(12)11-7)8-2-3-9-5/h2-3H,1H3,(H,9,10,11,12)",pKaH1,-0.93,25,In aq. H2SO4 solutions,O6,Uncertain,L52,,,"pteridine, 4-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp.,H2SO4 +perrin2487,Cc1cnc2nc(O)ncc2n1,"InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12)",pKaH1,-0.2,20,"C=10-4, in aq. H2SO4 solutions",O6,Uncertain,A45,,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2487,Cc1cnc2nc(O)ncc2n1,"InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12)",pKaH2(hydrated),11,20,"C=0.02, rapid titration, pK is for covalently hydrated species",E3bg,Uncertain,A45,,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2487,Cc1cnc2nc(O)ncc2n1,"InChI=1S/C7H6N4O/c1-4-2-8-6-5(10-4)3-9-7(12)11-6/h2-3H,1H3,(H,8,9,11,12)",pKaH2(anhydrous),8,20,"Rapid titration, pK is for anhydrous species",E3bg,Uncertain,A45,,,"pteridine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKaH1,4.08,20,"C=0.001, equilibrium pk, covalent hydration occurs",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1(anhydrous),6.41,20,C=0.001 pK of anhydrous species,E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1(hydrate),9.5,20,C=0.001 pK of covalently hydrated species,E3bg,Uncertain,A53,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1(anhydrous),6.3,20,"pK of anhydrous species, rapid titration",E3bg,Uncertain,I3,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1,8.2,20,Equilibrium pK involving covalent hydration,E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2489,Cc1ncnc2ncc(O)nc12,"InChI=1S/C7H6N4O/c1-4-6-7(10-3-9-4)8-2-5(12)11-6/h2-3H,1H3,(H,11,12)",pKa1(hydrate),10,20,"pK of covalently hydrated species, rapid titration",E3bg,Uncertain,I3,,,"pteridine, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKaH1,3.69,20,"C=0.007, equilibrium values, covalent hydration",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKa1,7.2,20,"C=0.007, equilibrium values, covalent hydration",E3bg,Approximate,A53,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKa1(hydrate),7.09,20,"pK of anhydrous species, rapid titration",E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKa1,7.46,20,"Equilibrium pk, involving covalently hydrated species",E3bg,Approximate,I3,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2490,Cc1nc2ncncc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-5-2-8-3-9-6(5)10-4/h2-3H,1H3,(H,11,12)",pKa1(hydrate),10,20,"pk of covalently hydrated species, rapid titration",E3bg,Uncertain,I3,,,"pteridine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2491,Cc1ncc2ncc(O)nc2n1,"InChI=1S/C7H6N4O/c1-4-8-2-5-7(10-4)11-6(12)3-9-5/h2-3H,1H3,(H,8,10,11,12)",pKaH1,1.68,20,C=0.01,E3bg,Uncertain,A53,,,"pteridine, 7-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2491,Cc1ncc2ncc(O)nc2n1,"InChI=1S/C7H6N4O/c1-4-8-2-5-7(10-4)11-6(12)3-9-5/h2-3H,1H3,(H,8,10,11,12)",pKa1,6.7,20,C=0.005,E3bg,Approximate,A53,,,"pteridine, 7-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2492,CNc1nc(O)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,1.96,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B123,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2492,CNc1nc(O)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,8.18,20,"C=0.005 (K1), 0.0025 (K2)",E3bg,Approximate,B123,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2492,CNc1nc(O)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,1.95,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2492,CNc1nc(O)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,7.95,20,"I not stated, may not be thermodynamic constant",E or O,Uncertain,P28,,,"pteridine, 4-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2494,COc1ncc2nccnc2n1,"InChI=1S/C7H6N4O/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3",pKaH1,2.1,20,C=0.01,E3bg,Uncertain,A33,,,"pteridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2495,COc1ncnc2nccnc12,"InChI=1S/C7H6N4O/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3",pKaH1,1.04,20,C=0.033,E3bg,Uncertain,A34,,,"pteridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2496,COc1cnc2ncncc2n1,"InChI=1S/C7H6N4O/c1-12-6-3-9-7-5(11-6)2-8-4-10-7/h2-4H,1H3",pKaH1,3.57,20,C=0.01,E3bg,Approximate,A32,,,"pteridine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2497,COc1cnc2cncnc2n1,"InChI=1S/C7H6N4O/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3",pKaH1,1.64,20,C=0.02 probably equilibrium pK involving partial covalent hydration of cation,E3bg,Approximate,A34,,,"pteridine, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2498,Cc1ncc2nccnc2n1,"InChI=1S/C7H6N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-4H,1H3",pKaH1,4.8,20,"C=0.05, equilibrium pk, cation hydrates covalently",E3bg,Approximate,A34,,,"pteridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2498,Cc1ncc2nccnc2n1,"InChI=1S/C7H6N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-4H,1H3",pKa1,12.54,20,"Equilibrium pk due to formation of 3,4-hihydro-4-hydroxy-2-methylpteridine",O7,Uncertain,P23,,,"pteridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2499,Cc1ncnc2nccnc12,"InChI=1S/C7H6N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h2-4H,1H3",pKaH1,2.87,20,"C=0.07, sensitive to acids, probably equilibrium pK. involving hydrated cation and anhydrous neutral molecule",E3bg,Uncertain,A34,,,"pteridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2500,Cc1cnc2cncnc2n1,"InChI=1S/C7H6N4/c1-5-2-9-6-3-8-4-10-7(6)11-5/h2-4H,1H3",pKaH1,3.42,20,"C=0.05, equilibrium pK, cation hydrates covalently",E3bg,Approximate,A34,,,"pteridine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2500,Cc1cnc2cncnc2n1,"InChI=1S/C7H6N4/c1-5-2-9-6-3-8-4-10-7(6)11-5/h2-4H,1H3",pKa1,13.18,20,"Equilibrium pK due to formation of 3,4-dihydro-4-hydroxy-7-methylpteridine",O7,Uncertain,P23,,,"pteridine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2501,CNc1ncc2nccnc2n1,"InChI=1S/C7H7N5/c1-8-7-11-4-5-6(12-7)10-3-2-9-5/h2-4H,1H3,(H,8,10,11,12)",pKaH1,3.59,20,C=0.01,E3bg,Approximate,A33,,,"pteridine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2502,CNc1ncnc2nccnc12,"InChI=1S/C7H7N5/c1-8-6-5-7(12-4-11-6)10-3-2-9-5/h2-4H,1H3,(H,8,10,11,12)",pKaH1,3.68,20,C=0.005,E3bg,Approximate,B122,,,"pteridine, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2503,CSc1ncnc2nc(C)cnc12,"InChI=1S/C8H8N4S/c1-5-3-9-6-7(12-5)10-4-11-8(6)13-2/h3-4H,1-2H3",pKaH1,<2,20,C=0.02,E3bg,Uncertain,A34,,,"pteridine, 7-methyl-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2504,CSc1ncc2nccnc2n1,"InChI=1S/C7H6N4S/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-4H,1H3",pKaH1,2.2,20,"C=0.01, sensitive to acids",E3bg,Uncertain,A34,,,"pteridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2505,CSc1ncnc2nccnc12,"InChI=1S/C7H6N4S/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3",pKaH1,2.53,20,C=0.04,E3bg,Approximate,A34,,,"pteridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2506,CSc1cnc2cncnc2n1,"InChI=1S/C7H6N4S/c1-12-6-3-9-5-2-8-4-10-7(5)11-6/h2-4H,1H3",pKaH1,2.46,20,C=0.01,E3bg,Approximate,A34,,,"pteridine, 7-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2507,c1ncc2c(n1)NCCN2,"InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)",pKaH1,6.6,20,C=0.01,E3bg,Approximate,B107,,,"pteridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2508,Cn1c(=O)c2nccnc2n(C)c1=O,"InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3",pKaH1,-2.7,25,In aq. H2SO4 solutions,O6,Uncertain,L52,,,"pteridine, 1,2,3,4-tetrahydro-1,3-dimethyl-3,4-dioxo-",['manual_no_smiles'],1,,perrin,,AH,room_temp.,H2SO4 +perrin2509,Oc1ncc2c(n1)NCCN2,"InChI=1S/C6H8N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)",pKaH1,4.31,20,C=0.02,E3bg,Approximate,A45,,,"pteridine, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2509,Oc1ncc2c(n1)NCCN2,"InChI=1S/C6H8N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)",pKa1,12.5,20,C=0.02,O6,Uncertain,A45,,,"pteridine, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2510,Oc1ncnc2c1NCCN2,"InChI=1S/C6H8N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)",pKaH1,3.86,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6,7,8-tetrahydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2510,Oc1ncnc2c1NCCN2,"InChI=1S/C6H8N4O/c11-6-4-5(9-3-10-6)8-2-1-7-4/h3,7H,1-2H2,(H2,8,9,10,11)",pKa1,10.13,20,,E3bg or O5,Uncertain,A46,,,"pteridine, 5,6,7,8-tetrahydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2511,Cn1c(=O)c2ncc(O)nc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(9-3-4(13)10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKaH1,-2.2,20,May not be thermodynamic constant,O6,Uncertain,P27,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2511,Cn1c(=O)c2ncc(O)nc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(9-3-4(13)10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKa1,3.47,20,May not be thermodynamic constant,E or O,Uncertain,P27,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2512,Cc1ncnc2c1NCCN2,"InChI=1S/C7H10N4/c1-5-6-7(11-4-10-5)9-3-2-8-6/h4,8H,2-3H2,1H3,(H,9,10,11)",pKaH1,6.71,20,C=0.01,E3bg,Approximate,B106,,,"pteridine, 5,6,7,8-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2513,Nc1nc(N)c2nc(N)c(N)nc2n1,"InChI=1S/C6H8N8/c7-2-1-5(14-6(10)13-2)12-4(9)3(8)11-1/h(H2,8,11)(H6,7,9,10,12,13,14)",pKaH1,6.82,20,C=10-4,O5,Approximate,A43,,,"pteridine, 2,4,6,7-tetramino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2514,Nc1cnc2c(N)nc(N)nc2n1,"InChI=1S/C6H7N7/c7-2-1-10-3-4(8)12-6(9)13-5(3)11-2/h1H,(H6,7,8,9,11,12,13)",pKaH1,6.29,20,C=0.001,E3bg,Approximate,A43,,,"pteridine, 2,4,7-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2515,Nc1nc2ncnc(N)c2nc1N,"InChI=1S/C6H7N7/c7-3-2-6(11-1-10-3)13-5(9)4(8)12-2/h1H,(H2,8,12)(H4,7,9,10,11,13)",pKaH1,5.56,20,C=0.001,E3bg,Approximate,A43,,,"pteridine, 4,6,7-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2516,Cc1ncc2nc(C)c(C)nc2n1,"InChI=1S/C9H10N4/c1-5-6(2)12-9-8(11-5)4-10-7(3)13-9/h4H,1-3H3",pKaH1,3.69,20,"C=0.05, probably equilibrium pK involving covalently-hydrated cation",E3bg,Approximate,A34,,,"pteridine, 2,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2517,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKaH1,2.3,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2517,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.96,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2517,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKaH1,2.48,not_stated,"C=0.1 (K1), 0.01 (K2)",O5,Uncertain,B51,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2517,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.96,not_stated,"C=0.1 (K1), 0.01 (K2)",O5,Uncertain,B51,,,Purine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2518,Nc1ncc2[nH]cnc2n1,"InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)",pKaH2,-0.28,20,C=0.05,O6,Approximate,A30,,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2518,Nc1ncc2[nH]cnc2n1,"InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)",pKaH1,3.73,20,C=0.05,E3bg,Approximate,A30,,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2518,Nc1ncc2[nH]cnc2n1,"InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)",pKa1,10,20,C=0.05,E3bg,Approximate,A30,,,"purine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.12,25,C=0.0012 to 0.007,E3bh,Approximate,T5,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.83,25,C=0.0012 to 0.007,E3bh,Approximate,T5,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.12,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.75,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.07,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.52,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.18,20,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,10,20,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.08,30,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.71,30,I=0.006 to 0.012,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.02,40,Approximate thermodynamic quantities are derived from the results,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.53,40,Approximate thermodynamic quantities are derived from the results,E3bg,Approximate,L33,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.19,20,C=0.01,E3bg,Approximate,A15,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,<1,20,"C=0.05, as hydrochloride",E3bg,Uncertain,A30,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.2,20,C=0.005,E3bg,Approximate,A30,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.3,10,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.15,25,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.7,25,I=0.005,E3bg,Uncertain,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,3.99,40,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,2.2,,No details,,Uncertain,L13,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.8,,No details,,Uncertain,L13,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.15,,No details,O,Uncertain,S74,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.8,,No details,O,Uncertain,S74,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.1,25,No details,E3bh,Uncertain,O4,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.16,,No details,,,K69,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.2,25,No details,"E3bg, R4",Approximate,I15,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2519,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.87,25,No details,"E3bg, R4",Approximate,I15,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin2520,Nc1nc2ncncc2[nH]1,"InChI=1S/C5H5N5/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.64,20,"C=0.01, as hydrochloride",E3bg,Approximate,A30,,,"purine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2520,Nc1nc2ncncc2[nH]1,"InChI=1S/C5H5N5/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H3,6,7,8,9,10)",pKa1,9.38,20,C=0.003,E3bg,Approximate,A30,,,"purine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2521,N=C(NN)c1ncnc2nc[nH]c12,"InChI=1S/C6H7N7/c7-5(13-8)3-4-6(11-1-9-3)12-2-10-4/h1-2H,8H2,(H2,7,13)(H,9,10,11,12)",pKaH1,5.12,not_stated,Unstable in alkaline solution,O5,Uncertain,G13,,,"purine, 6-(N-amino)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,alkale +perrin2521,N=C(NN)c1ncnc2nc[nH]c12,"InChI=1S/C6H7N7/c7-5(13-8)3-4-6(11-1-9-3)12-2-10-4/h1-2H,8H2,(H2,7,13)(H,9,10,11,12)",pKa1,10,not_stated,Unstable in alkaline solution,O5,Very uncertain,G13,,,"purine, 6-(N-amino)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,,alkale +perrin2522,Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C7H3F6N5/c8-6(9,10)2-1-3(18-5(14)16-2)17-4(15-1)7(11,12)13/h(H3,14,15,16,17,18)",pKaH1,0.3,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6,8-bistrifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2522,Nc1nc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C7H3F6N5/c8-6(9,10)2-1-3(18-5(14)16-2)17-4(15-1)7(11,12)13/h(H3,14,15,16,17,18)",pKa1,5.02,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6,8-bistrifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2523,Nc1ncnc2c1ncn2NC1CCCCC1,"InChI=1S/C11H16N6/c12-10-9-11(14-6-13-10)17(7-15-9)16-8-4-2-1-3-5-8/h6-8,16H,1-5H2,(H2,12,13,14)",pKaH1,4.19,,No details,,Uncertain,L13,,,"purine, 6-amino-9-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKaH1,3.3,25,C=0.0012 to 0.007,E3bh,Uncertain,T5,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKa1,9.2,25,C=0.0012 to 0.007,E3bh,Uncertain,T5,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKa2,12.3,25,C=0.0012 to 0.007,E3bh,Uncertain,T5,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKa1,9.36,,No details,,Uncertain,C15,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKaH1,3.2,,No details,O,Uncertain,C44,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2524,Nc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",pKa1,9.6,,No details,O,Uncertain,C44,,,"purine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2525,Nc1nc(O)nc2nc[nH]c12,"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)",pKaH1,4.47,20,,O5,Uncertain,A30,,,"purine, 6-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2525,Nc1nc(O)nc2nc[nH]c12,"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)",pKa1,9.03,20,,O5,Uncertain,A30,,,"purine, 6-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2526,Nc1ncc2[nH]c(-c3ccccc3)nc2n1,"InChI=1S/C11H9N5/c12-11-13-6-8-10(16-11)15-9(14-8)7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16)",pKaH1,3.97,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2-amino-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2526,Nc1ncc2[nH]c(-c3ccccc3)nc2n1,"InChI=1S/C11H9N5/c12-11-13-6-8-10(16-11)15-9(14-8)7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16)",pKa1,9.21,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2-amino-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2527,Nc1nc(C(F)(F)F)c2[nH]cnc2n1,"InChI=1S/C6H4F3N5/c7-6(8,9)3-2-4(12-1-11-2)14-5(10)13-3/h1H,(H3,10,11,12,13,14)",pKaH1,1.85,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2527,Nc1nc(C(F)(F)F)c2[nH]cnc2n1,"InChI=1S/C6H4F3N5/c7-6(8,9)3-2-4(12-1-11-2)14-5(10)13-3/h1H,(H3,10,11,12,13,14)",pKa1,8.87,not_stated,,O5,Uncertain,G14,,,"purine, 2-amino-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2528,O=C(O)c1nc2ncncc2[nH]1,"InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)",pKaH1,0,20,,Solubility,Very uncertain,A24,,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2528,O=C(O)c1nc2ncncc2[nH]1,"InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)",pKa1,2.93,20,,E3bg,Approximate,A24,,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2528,O=C(O)c1nc2ncncc2[nH]1,"InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)",pKa2,9.41,20,,E3bg,Approximate,A24,,,"purine, 8-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2529,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKaH1,<2,20,C=0.03,E3bg,Uncertain,A30,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2529,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKa1,7.85,20,C=0.01,E3bg,Approximate,A30,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), +perrin2529,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKa1,7.68,not_stated,C=0.01,O5,Uncertain,B51,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2530,N#Cc1ncnc2nc[nH]c12,"InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)",pKaH1,0.3,not_stated,,O,Uncertain,G13,,,"purine, 6-cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2530,N#Cc1ncnc2nc[nH]c12,"InChI=1S/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)",pKa1,6.88,not_stated,,"O, E",Uncertain,G13,,,"purine, 6-cyano-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2531,c1nc(NC2CCCCC2)c2[nH]cnc2n1,"InChI=1S/C11H15N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h6-8H,1-5H2,(H2,12,13,14,15,16)",pKaH1,4.2,,No details,,Uncertain,L13,,,"purine, 6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2531,c1nc(NC2CCCCC2)c2[nH]cnc2n1,"InChI=1S/C11H15N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h6-8H,1-5H2,(H2,12,13,14,15,16)",pKa1,10.2,,No details,,Uncertain,L13,,,"purine, 6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2532,c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1,"InChI=1S/C17H25N5/c1-3-7-13(8-4-1)21-16-15-17(19-11-18-16)22(12-20-15)14-9-5-2-6-10-14/h11-14H,1-10H2,(H,18,19,21)",pKaH1,4.4,,No details,,Uncertain,L13,,,"purine, 9-cyclohexyl-6-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2533,Nc1nc(N)c2[nH]cnc2n1,"InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)",pKaH2,<1,20,"C=1.2x210-5, in 0.01M acetate buffers",,Uncertain,A30,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2533,Nc1nc(N)c2[nH]cnc2n1,"InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)",pKaH1,5.05,20,C=0.02,E3bg,Approximate,A30,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2533,Nc1nc(N)c2[nH]cnc2n1,"InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)",pKa1,10.81,20,C=0.02,E3bg,Approximate,A30,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2533,Nc1nc(N)c2[nH]cnc2n1,"InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11)",pKaH1,4.98,20,"C=1.2x210-5, in 0.01M acetate buffers",O5,Uncertain,L68,,,"purine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2534,Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H5F3N6/c7-6(8,9)4-12-1-2(10)13-5(11)15-3(1)14-4/h(H5,10,11,12,13,14,15)",pKaH1,3.68,not_stated,,O5,Uncertain,G14,,,"purine, 2,6-diamino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2534,Nc1nc(N)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H5F3N6/c7-6(8,9)4-12-1-2(10)13-5(11)15-3(1)14-4/h(H5,10,11,12,13,14,15)",pKa1,7.55,not_stated,,O5,Uncertain,G14,,,"purine, 2,6-diamino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2535,Cn1cnc2ncn(C)c2c1=O,"InChI=1S/C7H8N4O/c1-10-3-8-6-5(10)7(12)11(2)4-9-6/h3-4H,1-2H3",pKaH1,2.13,20,C=0.01,E3bg,Approximate,B129,,,"purine, 1,6-dihydro-1,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2536,Cn1c(=O)n(C)c2ncncc21,"InChI=1S/C7H8N4O/c1-10-5-3-8-4-9-6(5)11(2)7(10)12/h3-4H,1-2H3",pKaH1,2.8,20,,E3bg,Uncertain,B129,,,"purine, 7,8-dihydro-7,9-dimethyl-8-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2538,Cn1cnc2nc(O)[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)",pKaH1,<2,20,C=0.0025,E3bg,Uncertain,B117,,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2538,Cn1cnc2nc(O)[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)",pKa1,8.54,20,C=0.0025,E3bg,Approximate,B117,,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2538,Cn1cnc2nc(O)[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(5(10)11)8-6(12)9-4/h2H,1H3,(H2,8,9,12)",pKa2,11.87,20,C=0.0025,E3bg,Uncertain,B117,,,"purine, 1,6-dihydro-8-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2539,Cn1c(=O)ncc2[nH]c(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)",pKaH1,1.25,28,,O,Uncertain,B58,,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,28?, +perrin2539,Cn1c(=O)ncc2[nH]c(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)",pKa1,8,28,,O,Uncertain,B58,,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, +perrin2539,Cn1c(=O)ncc2[nH]c(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H2,8,9,11)",pKa2,13,28,,O,Uncertain,B58,,,"purine, 2,3-dihydro-8-hydroxy-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, +perrin2540,Cn1cnc2nc[nH]c2c1=N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)",pKaH1,11,20,"I=0.05, ""mixed"" constants",O,Uncertain,B108,,,"purine, 1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2540,Cn1cnc2nc[nH]c2c1=N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)",pKaH2,7,20,"I=0.05, ""mixed"" constants",O,Uncertain,B108,,,"purine, 1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2541,Cn1cc2[nH]cnc2nc1=O,"InChI=1S/C6H6N4O/c1-10-2-4-5(8-3-7-4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKaH1,1.8,not_stated,,"O6, O5",Uncertain,F31,,,"purine, 1,2-dihydro-1-methyl-2-oxo-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2541,Cn1cc2[nH]cnc2nc1=O,"InChI=1S/C6H6N4O/c1-10-2-4-5(8-3-7-4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKa1,8.8,not_stated,,"O6, O5",Uncertain,F31,,,"purine, 1,2-dihydro-1-methyl-2-oxo-",['manual_inconsistent'],1,,perrin,,A,, +perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.45,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11.13,20,C=0.001,E3bg,Approximate,A30,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.7,18,C=0.001,E3bh,Uncertain,O3,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,18+0.5, +perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKaH1,0.8,,No details,O,Uncertain,C44,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.7,,No details,O,Uncertain,C44,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2543,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,12,,No details,O,Uncertain,C44,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2544,Oc1ncc2[nH]c(O)nc2n1,"InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",pKaH1,0.5,,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2544,Oc1ncc2[nH]c(O)nc2n1,"InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",pKa1,7.4,,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2544,Oc1ncc2[nH]c(O)nc2n1,"InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",pKa2,12.3,,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2545,Cn1c(O)nc2c(O)ncnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)",pKaH1,<1.5,20,C=0.005,E3bg,Uncertain,B117,,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2545,Cn1c(O)nc2c(O)ncnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)",pKa1,8.34,20,C=0.005,E3bg,Approximate,B117,,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2545,Cn1c(O)nc2c(O)ncnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(9-6(10)12)5(11)8-2-7-4/h2H,1H3,(H,9,12)(H,7,8,11)",pKa2,11.79,20,C=0.005,E3bg,Uncertain,B117,,,"purine, 6,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2546,Cn1c(O)nc2nc(O)ncc21,"InChI=1S/C6H6N4O2/c1-10-3-2-7-5(11)8-4(3)9-6(10)12/h2H,1H3,(H2,7,8,9,11,12)",pKaH1,0,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,28?, +perrin2546,Cn1c(O)nc2nc(O)ncc21,"InChI=1S/C6H6N4O2/c1-10-3-2-7-5(11)8-4(3)9-6(10)12/h2H,1H3,(H2,7,8,9,11,12)",pKa1,7.7,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, +perrin2546,Cn1c(O)nc2nc(O)ncc21,"InChI=1S/C6H6N4O2/c1-10-3-2-7-5(11)8-4(3)9-6(10)12/h2H,1H3,(H2,7,8,9,11,12)",pKa2,12,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, +perrin2547,Cn1c(O)nc2cnc(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKaH1,0.3,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,28?, +perrin2547,Cn1c(O)nc2cnc(O)nc21,"InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa1,8.5,28,,O,Uncertain,B58,,,"purine, 2,8-dihydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,28?, +perrin2548,CN(C)c1ncc2[nH]cnc2n1,"InChI=1S/C7H9N5/c1-12(2)7-8-3-5-6(11-7)10-4-9-5/h3-4H,1-2H3,(H,8,9,10,11)",pKaH1,4,20,C=0.002,E3bg,Approximate,A30,,,"purine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2548,CN(C)c1ncc2[nH]cnc2n1,"InChI=1S/C7H9N5/c1-12(2)7-8-3-5-6(11-7)10-4-9-5/h3-4H,1-2H3,(H,8,9,10,11)",pKa1,10.24,20,C=0.002,E3bg,Approximate,A30,,,"purine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2549,CN(C)c1ncnc2nc[nH]c12,"InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH2,<1,20,"C=0.02, decomposed by alkali",,Uncertain,A30,,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2549,CN(C)c1ncnc2nc[nH]c12,"InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH1,3.83,20,"C=0.02, decomposed by alkali",E3bg,Approximate,A30,,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2549,CN(C)c1ncnc2nc[nH]c12,"InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKa1,10.5,20,"C=0.02, decomposed by alkali",E3bg,Uncertain,A30,,,"purine, 6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2550,CN(C)c1nc2ncncc2[nH]1,"InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH2,<1,20,"C=0.03 (K2), 0.02 (K3)",,Uncertain,A30,,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2550,CN(C)c1nc2ncncc2[nH]1,"InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH1,4.75,20,"C=0.03 (K2), 0.02 (K3)",E3bg,Approximate,A30,,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2550,CN(C)c1nc2ncncc2[nH]1,"InChI=1S/C7H9N5/c1-12(2)7-10-5-3-8-4-9-6(5)11-7/h3-4H,1-2H3,(H,8,9,10,11)",pKa1,9.77,20,"C=0.03 (K2), 0.02 (K3)",E3bg,Approximate,A30,,,"purine, 8-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2551,CN(C)C(=O)c1ncnc2nc[nH]c12,"InChI=1S/C8H9N5O/c1-13(2)8(14)6-5-7(11-3-9-5)12-4-10-6/h3-4H,1-2H3,(H,9,10,11,12)",pKaH1,0,not_stated,,"O5, O6",Very uncertain,G13,,,"purine, 6-dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2551,CN(C)C(=O)c1ncnc2nc[nH]c12,"InChI=1S/C8H9N5O/c1-13(2)8(14)6-5-7(11-3-9-5)12-4-10-6/h3-4H,1-2H3,(H,9,10,11,12)",pKa1,7.9,not_stated,,"O5, O6",Uncertain,G13,,,"purine, 6-dimethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2553,CCNc1nc(C)nc2nc[nH]c12,"InChI=1S/C8H11N5/c1-3-9-7-6-8(11-4-10-6)13-5(2)12-7/h4H,3H2,1-2H3,(H2,9,10,11,12,13)",pKaH1,5.01,20,"C=7X10-5, in 0.01M acetate buffers",O5,Uncertain,L68,,,"purine, 6-ethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2554,O=Cc1ncnc2nc[nH]c12,"InChI=1S/C6H4N4O/c11-1-4-5-6(9-2-7-4)10-3-8-5/h1-3H,(H,7,8,9,10)",pKaH1,2.4,not_stated,,O5,Uncertain,G15,,,"purine, 6-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2554,O=Cc1ncnc2nc[nH]c12,"InChI=1S/C6H4N4O/c11-1-4-5-6(9-2-7-4)10-3-8-5/h1-3H,(H,7,8,9,10)",pKa1,8.8,not_stated,,O5,Uncertain,G15,,,"purine, 6-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2555,NN=Cc1ncnc2nc[nH]c12,"InChI=1S/C6H6N6/c7-12-1-4-5-6(10-2-8-4)11-3-9-5/h1-3H,7H2,(H,8,9,10,11)",pKaH1,2.8,not_stated,,O5,Uncertain,G15,,,"purine, 6-hydrazonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2555,NN=Cc1ncnc2nc[nH]c12,"InChI=1S/C6H6N6/c7-12-1-4-5-6(10-2-8-4)11-3-9-5/h1-3H,7H2,(H,8,9,10,11)",pKa1,9.2,not_stated,,O5,Uncertain,G15,,,"purine, 6-hydrazonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2557,Oc1ncnc2nc[nH]c12,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKaH1,1.91,20,"C=0.025, as hydrochloride","E3bg, E3bg",Approximate,A30,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2557,Oc1ncnc2nc[nH]c12,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,8.96,20,C=0.005,E3bg,Approximate,A30,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2557,Oc1ncnc2nc[nH]c12,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa2,12.18,20,C=0.02,E3bg,Uncertain,A30,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2557,Oc1ncnc2nc[nH]c12,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,8.7,25,C=0.02,E3bh,Uncertain,O4,,,"purine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2558,Oc1nc2ncncc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKaH1,2.56,20,C=0.005,E3bg,Approximate,A30,,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2558,Oc1nc2ncncc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,8.26,20,C=0.005,E3bg,Approximate,A30,,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2558,Oc1nc2ncncc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa2,>12,20,C=0.005,E3bg,Uncertain,A30,,,"purine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2559,N=C(NO)c1ncnc2nc[nH]c12,"InChI=1S/C6H6N6O/c7-5(12-13)3-4-6(10-1-8-3)11-2-9-4/h1-2,13H,(H2,7,12)(H,8,9,10,11)",pKaH1,2,not_stated,,O5,Very uncertain,G13,,,"purine, 6-hydroxyamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2559,N=C(NO)c1ncnc2nc[nH]c12,"InChI=1S/C6H6N6O/c7-5(12-13)3-4-6(10-1-8-3)11-2-9-4/h1-2,13H,(H2,7,12)(H,8,9,10,11)",pKa1,9.4,not_stated,,O5,Uncertain,G13,,,"purine, 6-hydroxyamidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKaH1,1.23,,No details,O,Uncertain,S74,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKa1,6.73,,No details,O,Uncertain,S74,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKaH1,3.8,not_stated,No details,O5,Uncertain,G13,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKa1,9.83,not_stated,No details,O5,Uncertain,G13,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2560,ONc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)",pKa2,>12,not_stated,No details,"O5, E",Very uncertain,G13,,,"purine, 6-hydroxylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2561,Cn1cnc2cnc(O)nc21,"InChI=1S/C6H6N4O/c1-10-3-8-4-2-7-6(11)9-5(4)10/h2-3H,1H3,(H,7,9,11)",pKaH1,<1.5,20,C=0.01,E3bg,Uncertain,B129,,,"purine, 2-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2561,Cn1cnc2cnc(O)nc21,"InChI=1S/C6H6N4O/c1-10-3-8-4-2-7-6(11)9-5(4)10/h2-3H,1H3,(H,7,9,11)",pKa1,9.22,20,C=0.01,E3bg,Approximate,B129,,,"purine, 2-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2562,Cn1cnc2c(O)ncnc21,"InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKaH1,1.83,20,C=0.01,E3bg,Uncertain,B129,,,"purine, 6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2562,Cn1cnc2c(O)ncnc21,"InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKa1,9.35,20,C=0.01,E3bg,Approximate,B129,,,"purine, 6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2563,Cn1c(O)nc2ncncc21,"InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKaH1,2.66,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2563,Cn1c(O)nc2ncncc21,"InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKa1,8.23,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2564,OCc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1,3,11H,2H2,(H,7,8,9,10)",pKaH1,2.58,20,C=0.02,E3bg,Approximate,A19,,,"purine, 8-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2564,OCc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1,3,11H,2H2,(H,7,8,9,10)",pKa1,8.83,20,C=0.02,E3bg,Approximate,A19,,,"purine, 8-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2565,Cn1c(O)nc2cncnc21,"InChI=1S/C6H6N4O/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKaH1,2.77,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2565,Cn1c(O)nc2cncnc21,"InChI=1S/C6H6N4O/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKa1,9.08,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2566,Oc1nc(C(F)(F)F)nc2nc[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)",pKaH1,1.1,not_stated,,O5,Uncertain,G14,,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2566,Oc1nc(C(F)(F)F)nc2nc[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)",pKa1,5.1,not_stated,,O5,Uncertain,G14,,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2566,Oc1nc(C(F)(F)F)nc2nc[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-3-2(4(14)13-5)10-1-11-3/h1H,(H2,10,11,12,13,14)",pKa2,11.2,not_stated,,O5,Uncertain,G14,,,"purine, 6-hydroxy-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2568,Cn1c(S)nc2cncnc21,"InChI=1S/C6H6N4S/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKaH1,<2.5,20,C=0.002,E3bg,Uncertain,B129,,,"purine, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2568,Cn1c(S)nc2cncnc21,"InChI=1S/C6H6N4S/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKa1,7.5,20,C=0.002,E3bg,Approximate,B129,,,"purine, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2569,COc1ncc2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.43,20,"C=0.001 (K1), 0.01 (K2)",E3bg,Uncertain,A30,,,"purine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2569,COc1ncc2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.2,20,"C=0.001 (K1), 0.01 (K2)",E3bg,Uncertain,A30,,,"purine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2570,COc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.17,20,"C=0.02 (K1), 0.005 (K2)",E3bg,Approximate,A30,,,"purine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2570,COc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.18,20,"C=0.02 (K1), 0.005 (K2)",E3bg,Approximate,A30,,,"purine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2571,COc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,3.11,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2571,COc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,7.76,20,C=0.01,E3bg,Approximate,B129,,,"purine, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2573,Cc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.5,20,C=0.1,E3bg,Uncertain,A30,,,"purine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2573,Cc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.05,20,C=0.01,E3bg,Approximate,A30,,,"purine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2574,Cn1cnc2ncncc21,"InChI=1S/C6H6N4/c1-10-4-9-6-5(10)2-7-3-8-6/h2-4H,1H3",pKaH1,2.25,not_stated,,O5,Uncertain,B51,,,"purine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2575,Cc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.76,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,"purine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2575,Cc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.4,20,"C=0.1 (K1), 0.01 (K2)",E3bg,Approximate,A30,,,"purine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2576,Cn1cnc2cncnc21,"InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3",pKaH1,2.27,20,C=0.1,E3bg,Approximate,A30,,,"purine, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2576,Cn1cnc2cncnc21,"InChI=1S/C6H6N4/c1-10-4-9-5-2-7-3-8-6(5)10/h2-4H,1H3",pKaH1,2.44,not_stated,C=0.1,O5,Uncertain,B51,,,"purine, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2578,CNc1nc2ncncc2[nH]1,"InChI=1S/C6H7N5/c1-7-6-10-4-2-8-3-9-5(4)11-6/h2-3H,1H3,(H2,7,8,9,10,11)",pKaH1,4.75,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2578,CNc1nc2ncncc2[nH]1,"InChI=1S/C6H7N5/c1-7-6-10-4-2-8-3-9-5(4)11-6/h2-3H,1H3,(H2,7,8,9,10,11)",pKa1,9.59,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2579,CNC(=O)c1ncnc2nc[nH]c12,"InChI=1S/C7H7N5O/c1-8-7(13)5-4-6(11-2-9-4)12-3-10-5/h2-3H,1H3,(H,8,13)(H,9,10,11,12)",pKaH1,1,not_stated,,O5 and O6,Uncertain,G13,,,"purine, 6-(N-methyl)carbamoyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2579,CNC(=O)c1ncnc2nc[nH]c12,"InChI=1S/C7H7N5O/c1-8-7(13)5-4-6(11-2-9-4)12-3-10-5/h2-3H,1H3,(H,8,13)(H,9,10,11,12)",pKa1,8.9,not_stated,,O5 and O6,Uncertain,G13,,,"purine, 6-(N-methyl)carbamoyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin2580,CNc1nc(C)nc2nc[nH]c12,"InChI=1S/C7H9N5/c1-4-11-6(8-2)5-7(12-4)10-3-9-5/h3H,1-2H3,(H2,8,9,10,11,12)",pKaH1,5.04,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,,,"purine, 2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2581,CSc1nc2cncnc2n1C,"InChI=1S/C7H8N4S/c1-11-6-5(3-8-4-9-6)10-7(11)12-2/h3-4H,1-2H3",pKaH1,2.95,20,C=0.01,E3bg,Approximate,B129,,,"purine, 9-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2582,CSc1ncc2[nH]cnc2n1,"InChI=1S/C6H6N4S/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)",pKaH1,1.89,20,C=0.0025,E3bg,Uncertain,A30,,,"purine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2582,CSc1ncc2[nH]cnc2n1,"InChI=1S/C6H6N4S/c1-11-6-7-2-4-5(10-6)9-3-8-4/h2-3H,1H3,(H,7,8,9,10)",pKa1,8.93,20,C=0.0025,E3bg,Approximate,A30,,,"purine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,20 (assumed), +perrin2583,CSc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,0,20,C=0.0025,O6,Uncertain,A30,,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2583,CSc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,8.76,20,C=0.0025,E3bg,Approximate,A30,,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2584,CSc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4S/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,2.92,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2584,CSc1nc2ncncc2[nH]1,"InChI=1S/C6H6N4S/c1-11-6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,7.7,20,C=0.01,E3bg,Approximate,A30,,,"purine, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2585,c1ccc(CCNc2ncnc3nc[nH]c23)cc1,"InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)",pKaH1,4.2,,No details,,Uncertain,L13,,,"purine, 6-phenethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2585,c1ccc(CCNc2ncnc3nc[nH]c23)cc1,"InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-13(16-8-15-11)18-9-17-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)",pKa1,10.1,,No details,,Uncertain,L13,,,"purine, 6-phenethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2586,c1ccc(-c2nc3ncncc3[nH]2)cc1,"InChI=1S/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)",pKaH1,2.66,20,"C=0.0017, as hydrochloride",E3bg,Uncertain,A30,,,"purine, 8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2586,c1ccc(-c2nc3ncncc3[nH]2)cc1,"InChI=1S/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)",pKa1,8.1,20,C=0.001,E3bg,Approximate,A30,,,"purine, 8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2587,NC(=O)NN=CC1N=CN=C2N=CN=C21,"InChI=1S/C7H7N7O/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-4H,(H3,8,14,15)",pKaH1,2.1,not_stated,,O5,Uncertain,G15,,,"purine, 6-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2587,NC(=O)NN=CC1N=CN=C2N=CN=C21,"InChI=1S/C7H7N7O/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-4H,(H3,8,14,15)",pKa1,9.1,not_stated,,O5,Uncertain,G15,,,"purine, 6-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin2587,NC(=O)NN=CC1N=CN=C2N=CN=C21,"InChI=1S/C7H7N7O/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-4H,(H3,8,14,15)",pKa2,>13,not_stated,,O5,Uncertain,G15,,,"purine, 6-semicarbazonomethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin2588,Nc1nc(N)c2[nH]c(N)nc2n1,"InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)",pKaH2,2.31,20,C=0.033,E3bg,Approximate,A30,,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2588,Nc1nc(N)c2[nH]c(N)nc2n1,"InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)",pKaH1,6.17,20,C=0.033,E3bg,Approximate,A30,,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2588,Nc1nc(N)c2[nH]c(N)nc2n1,"InChI=1S/C5H7N7/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H7,6,7,8,9,10,11,12)",pKa1,10.85,20,C=0.033,E3bg,Approximate,A30,,,"purine, 2,6,8-triamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2589,FC(F)(F)c1ncnc2nc[nH]c12,"InChI=1S/C6H3F3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)",pKaH1,<0,not_stated,,O5,Uncertain,G14,,,"purine, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2589,FC(F)(F)c1ncnc2nc[nH]c12,"InChI=1S/C6H3F3N4/c7-6(8,9)4-3-5(12-1-10-3)13-2-11-4/h1-2H,(H,10,11,12,13)",pKa1,7.35,not_stated,,O5,Uncertain,G14,,,"purine, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2590,FC(F)(F)c1nc2ncncc2[nH]1,"InChI=1S/C6H3F3N4/c7-6(8,9)5-12-3-1-10-2-11-4(3)13-5/h1-2H,(H,10,11,12,13)",pKaH1,1,not_stated,,O5,Uncertain,G14,,,"purine, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2590,FC(F)(F)c1nc2ncncc2[nH]1,"InChI=1S/C6H3F3N4/c7-6(8,9)5-12-3-1-10-2-11-4(3)13-5/h1-2H,(H,10,11,12,13)",pKa1,5.12,not_stated,,O5,Uncertain,G14,,,"purine, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2591,NC(=O)Nc1ncnc2nc[nH]c12,"InChI=1S/C6H6N6O/c7-6(13)12-5-3-4(9-1-8-3)10-2-11-5/h1-2H,(H4,7,8,9,10,11,12,13)",pKaH1,2.35,not_stated,,O5,Uncertain,G13,,,"purine, 6-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2591,NC(=O)Nc1ncnc2nc[nH]c12,"InChI=1S/C6H6N6O/c7-6(13)12-5-3-4(9-1-8-3)10-2-11-5/h1-2H,(H4,7,8,9,10,11,12,13)",pKa1,9.95,not_stated,,O5,Uncertain,G13,,,"purine, 6-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKaH1,2.69,20,No details,E3bg,Approximate,P21,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKa1,8.845,20,No details,E3bg,Approximate,P21,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKa2,15.4,20,No details,O7,Uncertain,P21,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKaH1,2.6,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKa1,9,,No details,O,Uncertain,S74,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2592,Nc1c2[nH]cnc2nc[n+]1[O-],"InChI=1S/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)",pKa2,13,,No details,O,Very uncertain,S74,,,"purine, 1-oxide, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2594,Nc1ncnc2cn[nH]c12,"InChI=1S/C5H5N5/c6-5-4-3(1-9-10-4)7-2-8-5/h1-2H,(H,9,10)(H2,6,7,8)",pKaH1,4.96,20,"C=1.4x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-amino-”","pyrazolo[4,3-d]pyrimidine, 7-amino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2594,Nc1ncnc2cn[nH]c12,"InChI=1S/C5H5N5/c6-5-4-3(1-9-10-4)7-2-8-5/h1-2H,(H,9,10)(H2,6,7,8)",pKa1,10.19,20,"C=1.4x10-4, in 0.01M borate and phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-amino-”","pyrazolo[4,3-d]pyrimidine, 7-amino-",['manual_inconsistent'],1,,perrin,,A,, +perrin2595,Cc1n[nH]c2c(N)ncnc12,"InChI=1S/C6H7N5/c1-3-4-5(11-10-3)6(7)9-2-8-4/h2H,1H3,(H,10,11)(H2,7,8,9)",pKaH1,4.98,,"C=1.3x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-amino-3’-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-amino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2596,Cc1n[nH]c2c(Nc3ccccc3)ncnc12,"InChI=1S/C12H11N5/c1-8-10-11(17-16-8)12(14-7-13-10)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)(H,13,14,15)",pKaH1,4.57,20,"C=8x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-anilino-3’-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-anilino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2597,Cc1n[nH]c2c(NCc3ccccc3)ncnc12,"InChI=1S/C13H13N5/c1-9-11-12(18-17-9)13(16-8-15-11)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)",pKaH1,4.91,20,"C=8x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-benzylamino-3'-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-benzylamino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2598,Cc1n[nH]c2c(NCc3ccco3)ncnc12,"InChI=1S/C11H11N5O/c1-7-9-10(16-15-7)11(14-6-13-9)12-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H,15,16)(H,12,13,14)",pKaH1,4.8,20,"C=9x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(4',5'-4,5)pyrimidine, 6-furfurylamino-3'-methyl-”","pyrazolo[4,3-d]pyrimidine, 7-furfurylamino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2599,c1ncc2cn[nH]c2n1,"InChI=1S/C5H4N4/c1-4-2-8-9-5(4)7-3-6-1/h1-3H,(H,6,7,8,9)",pKaH1,2.8,20,"C=1.4x10-4, in 0.01M formate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine”","Pyrazolo[3,4-d]pyrimidine",['manual_inconsistent'],1,,perrin,,AH,, +perrin2599,c1ncc2cn[nH]c2n1,"InChI=1S/C5H4N4/c1-4-2-8-9-5(4)7-3-6-1/h1-3H,(H,6,7,8,9)",pKa1,9.58,20,"C=1.4x10-4, in 0.01M borate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine”","Pyrazolo[3,4-d]pyrimidine",['manual_inconsistent'],1,,perrin,,A,, +perrin2600,Nc1ncnc2[nH]ncc12,"InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.55,20,"C=8x10-5, in 0.01M acetate (K1) and phosphate (K2) buffers",O8,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-”","pyrazolo[3,4-d]pyrimidine, 4-amino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2600,Nc1ncnc2[nH]ncc12,"InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)",pKa1,10.88,20,"C=8x10-5, in 0.01M acetate (K1) and phosphate (K2) buffers",O8,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-”","pyrazolo[3,4-d]pyrimidine, 4-amino-",['manual_inconsistent'],1,,perrin,,A,, +perrin2601,Cn1ncc2c(N)nc(Cl)nc21,"InChI=1S/C6H6ClN5/c1-12-5-3(2-9-12)4(8)10-6(7)11-5/h2H,1H3,(H2,8,10,11)",pKaH1,2.65,20,"C=1.3x10-4, in 0.01M glycine buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-chloro-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2602,Cc1nc(N)c2cnn(C)c2n1,"InChI=1S/C7H9N5/c1-4-10-6(8)5-3-9-12(2)7(5)11-4/h3H,1-2H3,(H2,8,10,11)",pKaH1,4.96,20,"C=1.3x10-4, in 0.01M acetate and phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’,2-dimethyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2604,COc1nc(N)c2cnn(C)c2n1,"InChI=1S/C7H9N5O/c1-12-6-4(3-9-12)5(8)10-7(11-6)13-2/h3H,1-2H3,(H2,8,10,11)",pKaH1,3.62,20,"C=9x10-5, in 0.01M formate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methoxy-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2605,Cn1ncc2c(N)ncnc21,"InChI=1S/C6H7N5/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3,(H2,7,8,9)",pKaH1,4.28,20,"C=7x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2606,Cc1nc(N)c2cn[nH]c2n1,"InChI=1S/C6H7N5/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H3,7,8,9,10,11)",pKaH1,5.37,20,"C=1.4x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2606,Cc1nc(N)c2cn[nH]c2n1,"InChI=1S/C6H7N5/c1-3-9-5(7)4-2-8-11-6(4)10-3/h2H,1H3,(H3,7,8,9,10,11)",pKa1,11.34,20,"C=1.4x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-",['manual_inconsistent'],1,,perrin,,A,, +perrin2607,Cc1n[nH]c2ncnc(N)c12,"InChI=1S/C6H7N5/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H3,7,8,9,10,11)",pKaH1,4.57,20,"C=1.3x10-4, in 0.01M acetate, buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-3’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-3-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2607,Cc1n[nH]c2ncnc(N)c12,"InChI=1S/C6H7N5/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H3,7,8,9,10,11)",pKa1,11.15,20,"C=1.3x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-3’-methyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-3-methyl-",['manual_inconsistent'],1,,perrin,,A,, +perrin2608,Cc1nc(N)c2cnn(-c3ccccc3)c2n1,"InChI=1S/C12H11N5/c1-8-15-11(13)10-7-14-17(12(10)16-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,13,15,16)",pKaH1,4.48,20,"C=4.2x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-2-methyl-1’-phenyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-6-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2609,Nc1ncnc2c1cnn2-c1ccccc1,"InChI=1S/C11H9N5/c12-10-9-6-15-16(11(9)14-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,12,13,14)",pKaH1,3.85,20,"C=1.2x10-4, in 0.01M formate and acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-amino-1’-phenyl-”","pyrazolo[3,4-d]pyrimidine, 4-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2610,c1ccc(Nc2ncnc3[nH]ncc23)cc1,"InChI=1S/C11H9N5/c1-2-4-8(5-3-1)15-10-9-6-14-16-11(9)13-7-12-10/h1-7H,(H2,12,13,14,15,16)",pKaH1,3.88,20,"C=10-4, in 0.01M formate and acetate buffers",O5,Approximate,L68,," Note from transcription: Original name “Pyrazolo(5',4'-4,5)pyrimidine, 6-anilino-”","pyrazolo[3,4-d]pyrimidine, 4-anilino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2611,Cn1ncc2c(Nc3ccccc3)ncnc21,"InChI=1S/C12H11N5/c1-17-12-10(7-15-17)11(13-8-14-12)16-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,16)",pKaH1,3.49,20,"C=9x10-5, in 0.01M formate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-anilino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-anilino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2612,c1ccc(CNc2ncnc3[nH]ncc23)cc1,"InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)",pKaH1,4.12,20,"C=9x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2612,c1ccc(CNc2ncnc3[nH]ncc23)cc1,"InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)",pKa1,10.97,20,"C=9x10-5, in 0.01M phosphate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-",['manual_inconsistent'],1,,perrin,,A,, +perrin2613,Cn1ncc2c(NCc3ccccc3)ncnc21,"InChI=1S/C13H13N5/c1-18-13-11(8-17-18)12(15-9-16-13)14-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,15,16)",pKaH1,3.62,20,"C=9x10-5, in 0.01M formate buffers",O9,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-benzylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-benzylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2614,CNc1nc(NC)c2cn[nH]c2n1,"InChI=1S/C7H10N6/c1-8-5-4-3-10-13-6(4)12-7(9-2)11-5/h3H,1-2H3,(H3,8,9,10,11,12,13)",pKaH1,6.04,20,"C=10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-bismethylamino-""","pyrazolo[3,4-d]pyrimidine, 6,4-bismethylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2615,CCCCNc1ncnc2[nH]ncc12,"InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)",pKaH1,4.63,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2615,CCCCNc1ncnc2[nH]ncc12,"InChI=1S/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)",pKa1,11.25,20,"C=1.1x10-4, in 0.01M phosphate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-",['manual_inconsistent'],1,,perrin,,A,, +perrin2616,CCCCNc1ncnc2c1cnn2C,"InChI=1S/C10H15N5/c1-3-4-5-11-9-8-6-14-15(2)10(8)13-7-12-9/h6-7H,3-5H2,1-2H3,(H,11,12,13)",pKaH1,4.18,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-butylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-butylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2617,Clc1ccc(CNc2ncnc3[nH]ncc23)cc1,"InChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-6-17-18-12(10)16-7-15-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)",pKaH1,3.92,20,"C=7x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-(4-chlorobenzylamino)-""","pyrazolo[3,4-d]pyrimidine, 4-(4-chlorobenzylamino)-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2618,Nc1nc(N)c2cn[nH]c2n1,"InChI=1S/C5H6N6/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H5,6,7,8,9,10,11)",pKaH1,5.54,20,"C=10-4, in 0.01M phosphate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-diamino-""","pyrazolo[3,4-d]pyrimidine, 6,4-diamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2619,Nc1nc(N)c2cnn(-c3ccccc3)c2n1,"InChI=1S/C11H10N6/c12-9-8-6-14-17(7-4-2-1-3-5-7)10(8)16-11(13)15-9/h1-6H,(H4,12,13,15,16)",pKaH1,4.45,20,"C=3.8x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2,6-diamino-1’-phenyl-""","pyrazolo[3,4-d]pyrimidine, 6,4-diamino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2620,CCN(CC)c1ncnc2[nH]ncc12,"InChI=1S/C9H13N5/c1-3-14(4-2)9-7-5-12-13-8(7)10-6-11-9/h5-6H,3-4H2,1-2H3,(H,10,11,12,13)",pKaH1,4.67,20,"C=6.3x10-5, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-diethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-diethylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2621,Cc1ncc2cnn(C)c2n1,"InChI=1S/C7H8N4/c1-5-8-3-6-4-9-11(2)7(6)10-5/h3-4H,1-2H3",pKaH1,3.23,20,"C=1.4x10-5, in 0.01M formate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’,2-dimethyl-""","pyrazolo[3,4-d]pyrimidine, 1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2622,CN(C)c1ncnc2[nH]ncc12,"InChI=1S/C7H9N5/c1-12(2)7-5-3-10-11-6(5)8-4-9-7/h3-4H,1-2H3,(H,8,9,10,11)",pKaH1,4.49,20,"C=6x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2622,CN(C)c1ncnc2[nH]ncc12,"InChI=1S/C7H9N5/c1-12(2)7-5-3-10-11-6(5)8-4-9-7/h3-4H,1-2H3,(H,8,9,10,11)",pKa1,11,20,"C=6x10-5, unstable in alkaline solutions",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-",['manual_inconsistent'],1,,perrin,,A,,alkale +perrin2623,CN(C)c1ncnc2c1cnn2C,"InChI=1S/C8H11N5/c1-12(2)7-6-4-11-13(3)8(6)10-5-9-7/h4-5H,1-3H3",pKaH1,4.02,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-dimethylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-dimethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2624,CNc1nc(C)nc2c1cnn2C,"InChI=1S/C8H11N5/c1-5-11-7(9-2)6-4-10-13(3)8(6)12-5/h4H,1-3H3,(H,9,11,12)",pKaH1,4.96,20,"C=1.2x10-4, in 0.01M acetate and phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’,2-dimethyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 1,6-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2625,CCNc1ncnc2[nH]ncc12,"InChI=1S/C7H9N5/c1-2-8-6-5-3-11-12-7(5)10-4-9-6/h3-4H,2H2,1H3,(H2,8,9,10,11,12)",pKaH1,4.56,20,"C=1.3x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2625,CCNc1ncnc2[nH]ncc12,"InChI=1S/C7H9N5/c1-2-8-6-5-3-11-12-7(5)10-4-9-6/h3-4H,2H2,1H3,(H2,8,9,10,11,12)",pKa1,10.94,20,"C=1.3x10-4, in 0.01M phosphate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-",['manual_inconsistent'],1,,perrin,,A,, +perrin2626,CCNc1ncnc2c1cnn2C,"InChI=1S/C8H11N5/c1-3-9-7-6-4-12-13(2)8(6)11-5-10-7/h4-5H,3H2,1-2H3,(H,9,10,11)",pKaH1,4.2,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-ethylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-ethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2627,CCCCCCCCNc1ncnc2[nH]ncc12,"InChI=1S/C13H21N5/c1-2-3-4-5-6-7-8-14-12-11-9-17-18-13(11)16-10-15-12/h9-10H,2-8H2,1H3,(H2,14,15,16,17,18)",pKaH1,4.56,20,"C=8x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-(2-ethylhexyl)amino-""","pyrazolo[3,4-d]pyrimidine, 4-(6-ethylhexyl)amino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2628,c1coc(CNc2ncnc3[nH]ncc23)c1,"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-5-14-15-10(8)13-6-12-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",pKaH1,3.97,20,"C=10-4, in 0.01M formate and acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2629,Cn1ncc2c(NCc3ccco3)ncnc21,"InChI=1S/C11H11N5O/c1-16-11-9(6-15-16)10(13-7-14-11)12-5-8-3-2-4-17-8/h2-4,6-7H,5H2,1H3,(H,12,13,14)",pKaH1,3.76,20,"C=9x10-5, in 0.01M formate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2630,Cc1nc(NCc2ccco2)c2cn[nH]c2n1,"InChI=1S/C11H11N5O/c1-7-14-10(9-6-13-16-11(9)15-7)12-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H2,12,13,14,15,16)",pKaH1,4.61,20,"C=5x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-furfurylamino-2-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-furfurylamino-6-methyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2631,CCCCCCNc1ncnc2c1cnn2C,"InChI=1S/C12H19N5/c1-3-4-5-6-7-13-11-10-8-16-17(2)12(10)15-9-14-11/h8-9H,3-7H2,1-2H3,(H,13,14,15)",pKaH1,4.2,20,"C=8x10-5, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-hexylamino-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-hexylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2633,CC(C)Nc1ncnc2[nH]ncc12,"InChI=1S/C8H11N5/c1-5(2)12-7-6-3-11-13-8(6)10-4-9-7/h3-5H,1-2H3,(H2,9,10,11,12,13)",pKaH1,4.58,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 4-isopropylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2633,CC(C)Nc1ncnc2[nH]ncc12,"InChI=1S/C8H11N5/c1-5(2)12-7-6-3-11-13-8(6)10-4-9-7/h3-5H,1-2H3,(H2,9,10,11,12,13)",pKa1,11.03,20,"C=1.2x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 4-isopropylamino-",['manual_inconsistent'],1,,perrin,,A,, +perrin2634,COc1ncnc2c1cnn2C,"InChI=1S/C7H8N4O/c1-11-6-5(3-10-11)7(12-2)9-4-8-6/h3-4H,1-2H3",pKaH1,2.47,20,"C=1.3x10-4, in 0.01M glycine buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methoxy-1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 4-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2635,Cn1ncc2cncnc21,"InChI=1S/C6H6N4/c1-10-6-5(3-9-10)2-7-4-8-6/h2-4H,1H3",pKaH1,2.46,20,"C=1.5x10-4, in 0.01M glycine buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2636,CNc1ncnc2[nH]ncc12,"InChI=1S/C6H7N5/c1-7-5-4-2-10-11-6(4)9-3-8-5/h2-3H,1H3,(H2,7,8,9,10,11)",pKaH1,4.49,20,"C=6x10-5, in 0.01M acetate buffers",O6,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2636,CNc1ncnc2[nH]ncc12,"InChI=1S/C6H7N5/c1-7-5-4-2-10-11-6(4)9-3-8-5/h2-3H,1H3,(H2,7,8,9,10,11)",pKa1,10.59,20,"C=6x10-5, in 0.01M phosphate buffers",O6,Unknown,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-",['manual_inconsistent'],1,,perrin,,A,, +perrin2637,CNc1nc(SC)nc2[nH]ncc12,"InChI=1S/C7H9N5S/c1-8-5-4-3-9-12-6(4)11-7(10-5)13-2/h3H,1-2H3,(H2,8,9,10,11,12)",pKaH1,3.57,20,"C=1.1x10-5, in 0.01M formate and phosphate buffers",O6,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-2-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-6-methylthio-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2637,CNc1nc(SC)nc2[nH]ncc12,"InChI=1S/C7H9N5S/c1-8-5-4-3-9-12-6(4)11-7(10-5)13-2/h3H,1-2H3,(H2,8,9,10,11,12)",pKa1,11.44,20,"C=1.1x10-5, in 0.01M formate and phosphate buffers",O6,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylamino-2-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylamino-6-methylthio-",['manual_inconsistent'],1,,perrin,,A,, +perrin2639,CC(C)Nc1ncnc2c1cnn2C,"InChI=1S/C9H13N5/c1-6(2)13-8-7-4-12-14(3)9(7)11-5-10-8/h4-6H,1-3H3,(H,10,11,13)",pKaH1,4.18,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-isopropylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2640,CNc1ncnc2c1cnn2C,"InChI=1S/C7H9N5/c1-8-6-5-3-11-12(2)7(5)10-4-9-6/h3-4H,1-2H3,(H,8,9,10)",pKaH1,4.2,20,"C=1.2x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2641,CNc1nc(C)nc2[nH]ncc12,"InChI=1S/C7H9N5/c1-4-10-6(8-2)5-3-9-12-7(5)11-4/h3H,1-2H3,(H2,8,9,10,11,12)",pKaH1,5.52,20,"C=1.3x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 6-methyl-4-methylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2641,CNc1nc(C)nc2[nH]ncc12,"InChI=1S/C7H9N5/c1-4-10-6(8-2)5-3-9-12-7(5)11-4/h3H,1-2H3,(H2,8,9,10,11,12)",pKa1,11.31,20,"C=1.3x10-4, in 0.01M phosphate buffers",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 2-methyl-6-methylamino-""","pyrazolo[3,4-d]pyrimidine, 6-methyl-4-methylamino-",['manual_inconsistent'],1,,perrin,,A,, +perrin2642,CCCNc1ncnc2c1cnn2C,"InChI=1S/C9H13N5/c1-3-4-10-8-7-5-13-14(2)9(7)12-6-11-8/h5-6H,3-4H2,1-2H3,(H,10,11,12)",pKaH1,4.21,20,"C=1.1x10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 1’-methyl-6-propylamino-""","pyrazolo[3,4-d]pyrimidine, 1-methyl-4-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2644,CSc1ncnc2[nH]ncc12,"InChI=1S/C6H6N4S/c1-11-6-4-2-9-10-5(4)7-3-8-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,1,20,"C=6x10-5, in aq. HCl solutions",O5,Uncertain,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylthio-",['manual_inconsistent'],1,,perrin,,AH,,HCl +perrin2644,CSc1ncnc2[nH]ncc12,"InChI=1S/C6H6N4S/c1-11-6-4-2-9-10-5(4)7-3-8-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,9.69,20,"C=6x10-5, in 0.01M borate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-methylthio-""","pyrazolo[3,4-d]pyrimidine, 4-methylthio-",['manual_inconsistent'],1,,perrin,,A,, +perrin2645,c1ccc(CCNc2ncnc3[nH]ncc23)cc1,"InChI=1S/C13H13N5/c1-2-4-10(5-3-1)6-7-14-12-11-8-17-18-13(11)16-9-15-12/h1-5,8-9H,6-7H2,(H2,14,15,16,17,18)",pKaH1,4.34,20,"C=10-4, in 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-phenethylamino-""","pyrazolo[3,4-d]pyrimidine, 4-phenethylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2646,CCCNc1ncnc2[nH]ncc12,"InChI=1S/C8H11N5/c1-2-3-9-7-6-4-12-13-8(6)11-5-10-7/h4-5H,2-3H2,1H3,(H2,9,10,11,12,13)",pKaH1,4.54,20,"C=1.1x10-4, In 0.01M acetate buffers",O5,Approximate,L68,," Note from transcription: Original name ""Pyrazolo(5',4'-4,5)pyrimidine, 6-propylamino-""","pyrazolo[3,4-d]pyrimidine, 4-propylamino-",['manual_inconsistent'],1,,perrin,,AH,, +perrin2647,c1cnc2nccnc2n1,InChI=1S/C6H4N4/c1-2-8-6-5(7-1)9-3-4-10-6/h1-4H,pKaH1,2.47,20,"Equilibrium pK, cation hydrates covalently",O5,Approximate,A72,,,"1,4,5,8-Tetra-azanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2648,Cc1nc2nc(C)c(C)nc2nc1C,InChI=1S/C10H12N4/c1-5-6(2)12-10-9(11-5)13-7(3)8(4)14-10/h1-4H3,pKaH1,-0.02,20,In aq. HCl solutions,O6,Approximate,A72,,,"1,4,5,8-Tetra-azanaphthalene, 2,3,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2649,Nc1ncnc2scnc12,"InChI=1S/C5H4N4S/c6-4-3-5(8-1-7-4)10-2-9-3/h1-2H,(H2,6,7,8)",pKaH1,2.74,20,C=0.01,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2650,CCCCc1nc(N)c2ncsc2n1,"InChI=1S/C9H12N4S/c1-2-3-4-6-12-8(10)7-9(13-6)14-5-11-7/h5H,2-4H2,1H3,(H2,10,12,13)",pKaH1,3.46,20,C=0.01,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-amino-5-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2651,Cc1nc(N)c2ncsc2n1,"InChI=1S/C6H6N4S/c1-3-9-5(7)4-6(10-3)11-2-8-4/h2H,1H3,(H2,7,9,10)",pKaH1,3.54,20,C=0.005,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2652,CNc1ncnc2scnc12,"InChI=1S/C6H6N4S/c1-7-5-4-6(9-2-8-5)11-3-10-4/h2-3H,1H3,(H,7,8,9)",pKaH1,2.81,20,C=0.01,E3bg,Approximate,B129,,,"thiazolo[5,4-d]pyrimidine, 7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2653,c1ncc2[nH]nnc2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKaH1,2.03,not_stated,C=0.1,E3b,Uncertain,B50,," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”",8-Azapurine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2653,c1ncc2[nH]nnc2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKa1,4.96,not_stated,C=0.1,E3b,Uncertain,B50,," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”",8-Azapurine,['manual_inconsistent'],1,,perrin,,A,, +perrin2653,c1ncc2[nH]nnc2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKaH1,2.1,,C=0.1,O,Uncertain,F12,," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”",8-Azapurine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2653,c1ncc2[nH]nnc2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKa1,4.9,,C=0.1,O,Uncertain,F12,," Note from transcription: Original name “1,2,3-Triazolo(5’,4’-4,5)pyrimidine”",8-Azapurine,['manual_inconsistent'],1,,perrin,,A,, +perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,5.58,20,"C=2x10-4, buffer conc. 0.01M",O5,Approximate,A50,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,5.45,15,Extrapolation from results in aq. methanol,O5,Uncertain,P18,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,5.15,30,Extrapolation from results in aq. methanol,O5,Uncertain,P18,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,4.85,45,Extrapolation from results in aq. methanol,O5,Uncertain,P18,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH1,5.45,not_stated,Extrapolation from results in aq. methanol,O,Uncertain,W15,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH(excited),10.97,15,pK of excited species C=7x10-5,Fluorescence,Uncertain,W15,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH(excited),10.65,25,pK of excited species C=7x10-5,Fluorescence,Uncertain,W15,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2655,c1ccc2nc3ccccc3cc2c1,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,pKaH(excited),10.4,35,pK of excited species C=7x10-5,Fluorescence,Uncertain,W15,, For pKs of a large number of substituted acridines at 20 deg. C in 50% ethanol see ref. A38,Acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2656,Nc1cccc2nc3ccccc3cc12,"InChI=1S/C13H10N2/c14-11-5-3-7-13-10(11)8-9-4-1-2-6-12(9)15-13/h1-8H,14H2",pKaH1,6,20,"C=1.7x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 1-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2657,Nc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H10N2/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-8H,14H2",pKaH1,5.84,20,"C=1.7x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2658,Nc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H10N2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H,14H2",pKaH1,8,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2659,Nc1cccc2cc3ccccc3nc12,"InChI=1S/C13H10N2/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,14H2",pKaH1,4.36,20,"C=3x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2660,Nc1c2ccccc2nc2ccccc12,"InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)",pKaH1,9.95,20,"C=4x10-4, in 0.01M buffers",O5,Approximate,A38,, For pKs of fluoro- derivatives of 9-aminoacridine in 50% ethanol see ref. W29,"acridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2661,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1,"InChI=1S/C14H10N2O2/c15-11-3-1-8-5-10-6-9(14(17)18)2-4-12(10)16-13(8)7-11/h1-7H,15H2,(H,17,18)",pKaH1,2.3,20,"C=10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2661,Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1,"InChI=1S/C14H10N2O2/c15-11-3-1-8-5-10-6-9(14(17)18)2-4-12(10)16-13(8)7-11/h1-7H,15H2,(H,17,18)",pKa1,8,20,"C=10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2662,Nc1ccc2cc3ccc(Cl)cc3nc2c1,"InChI=1S/C13H9ClN2/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,15H2",pKaH1,7.22,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2663,Nc1ccc2cc3cc(Cl)ccc3nc2c1,"InChI=1S/C13H9ClN2/c14-10-2-4-12-9(6-10)5-8-1-3-11(15)7-13(8)16-12/h1-7H,15H2",pKaH1,6.91,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2664,Nc1ccc2c(Cl)c3ccccc3nc2c1,"InChI=1S/C13H9ClN2/c14-13-9-3-1-2-4-11(9)16-12-7-8(15)5-6-10(12)13/h1-7H,15H2",pKaH1,6.7,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-9-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2665,CCOc1ccc2c(N)c3cc([N+](=O)[O-])ccc3nc2c1,"InChI=1S/C15H13N3O3/c1-2-21-10-4-5-11-14(8-10)17-13-6-3-9(18(19)20)7-12(13)15(11)16/h3-8H,2H2,1H3,(H2,16,17)",pKaH1,7.5,20,"C=10-4, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 9-amino-3-ethoxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2666,Nc1c2ccccc2nc2cccc(O)c12,"InChI=1S/C13H10N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-7,16H,(H2,14,15)",pKaH1,5.57,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2666,Nc1c2ccccc2nc2cccc(O)c12,"InChI=1S/C13H10N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-7,16H,(H2,14,15)",pKaH1(50% ethanol),6,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2666,Nc1c2ccccc2nc2cccc(O)c12,"InChI=1S/C13H10N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-7,16H,(H2,14,15)",pKaH2(50% ethanol),12.3,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2667,Nc1c2ccccc2nc2ccc(O)cc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-7,16H,(H2,14,15)",pKaH1,7.67,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2667,Nc1c2ccccc2nc2ccc(O)cc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-7,16H,(H2,14,15)",pKaH1(50% ethanol),8.55,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2667,Nc1c2ccccc2nc2ccc(O)cc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-7,16H,(H2,14,15)",pKaH2(50% ethanol),>12,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2668,Nc1c2ccccc2nc2cc(O)ccc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-7,16H,(H2,14,15)",pKaH1,6.59,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 3-amino-3-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2668,Nc1c2ccccc2nc2cc(O)ccc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-7,16H,(H2,14,15)",pKaH1(50% ethanol),7.18,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 3-amino-3-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,50% ethanol +perrin2668,Nc1c2ccccc2nc2cc(O)ccc12,"InChI=1S/C13H10N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-7,16H,(H2,14,15)",pKaH2(50% ethanol),>12,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 3-amino-3-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,50% ethanol +perrin2669,Nc1c2ccccc2nc2c(O)cccc12,"InChI=1S/C13H10N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-7,16H,(H2,14,15)",pKaH1,7.01,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2669,Nc1c2ccccc2nc2c(O)cccc12,"InChI=1S/C13H10N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-7,16H,(H2,14,15)",pKaH1(50% ethanol),7.79,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2669,Nc1c2ccccc2nc2c(O)cccc12,"InChI=1S/C13H10N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-7,16H,(H2,14,15)",pKaH2(50% ethanol),>12,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 9-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2670,COC(=O)c1ccc2nc3cc(N)ccc3cc2c1,"InChI=1S/C15H12N2O2/c1-19-15(18)10-3-5-13-11(7-10)6-9-2-4-12(16)8-14(9)17-13/h2-8H,16H2,1H3",pKaH1,7.1,20,"C=10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2671,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,"InChI=1S/C13H10N2O3S/c14-10-2-1-8-5-9-6-11(19(16,17)18)3-4-12(9)15-13(8)7-10/h1-7H,14H2,(H,16,17,18)",pKaH1,<2,20,"C=5x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2671,Nc1ccc2cc3cc(S(=O)(=O)O)ccc3nc2c1,"InChI=1S/C13H10N2O3S/c14-10-2-1-8-5-9-6-11(19(16,17)18)3-4-12(9)15-13(8)7-10/h1-7H,14H2,(H,16,17,18)",pKa1,7.6,20,"C=5x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 3-amino-7-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2672,O=C(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)",pKaH2,5.26,20,"C=8x10-5, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2672,O=C(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)",pKaH1(50% ethanol),2.9,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2672,O=C(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H9NO2/c16-14(17)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)15-13/h1-8H,(H,16,17)",pKaH2(50% ethanol),5.42,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2673,O=C(O)c1cccc2cc3ccccc3nc12,"InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)",pKaH2,7.76,20,"C=2x10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2673,O=C(O)c1cccc2cc3ccccc3nc12,"InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)",pKaH1(50% ethanol),3.1,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2673,O=C(O)c1cccc2cc3ccccc3nc12,"InChI=1S/C14H9NO2/c16-14(17)11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h1-8H,(H,16,17)",pKaH2(50% ethanol),7.98,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2674,O=C(O)c1c2ccccc2nc2ccccc12,"InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)",pKaH1,3,20,"C=3x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 9-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2674,O=C(O)c1c2ccccc2nc2ccccc12,"InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)",pKa1,5,20,"C=3x10-5, in 0.01M buffers",O5,Uncertain,A38,,,"acridine, 9-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)",pKaH(dihydrochloride),8.1,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol +perrin2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)",pKaH1,10.16,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)",pKaH2,7.96,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2675,CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-4-26(5-2)13-7-6-12-24-22-18-10-8-16(23)14-21(18)25-20-11-9-17(27-3)15-19(20)22/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,24,25)",pKaH2,7.99,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(4-diethylaminobutylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)",pKaH(dihydrochloride),7.29,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol +perrin2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)",pKaH1,9.68,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)",pKaH2,7.29,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2676,CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C20H24ClN3O/c1-4-24(5-2)11-10-22-20-16-8-6-14(21)12-19(16)23-18-9-7-15(25-3)13-17(18)20/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,23)",pKaH2,7.31,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylaminoethylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)",pKaH(dihydrochloride),6.47,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol +perrin2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)",pKaH1,10.41,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)",pKaH2,8.21,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2677,CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)",pKaH2,8.23,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(7-diethylaminoheptylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)",pKaH(dihydrochloride),8.26,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol +perrin2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)",pKaH1,10.35,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)",pKaH2,8.17,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2678,CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-4-28(5-2)15-9-7-6-8-14-26-24-20-12-10-18(25)16-23(20)27-22-13-11-19(29-3)17-21(22)24/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,26,27)",pKaH2,8.19,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(6-diethylaminohexylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH(dihydrochloride),7.77,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,18?,50% ethanol +perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH1,10.18,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH2,7.69,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH2,7.73,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2679,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKaH3,-6.49,30,"In aq. H2SO4 solutions +pH scale of Michaelis and Granick (ref. M42)",O6,Uncertain,I8,, Other measurements: C30,"acridine, 3-chloro-9-(4-diethylamino-1-methyl)butylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 +perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH(dihydrochloride),6.93,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,18?,50% ethanol +perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH1,9.65,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH2,7.06,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH2,7.1,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2680,CCN(CC)CC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-5-25(6-2)13-14(3)23-21-17-9-7-15(22)11-20(17)24-19-10-8-16(26-4)12-18(19)21/h7-12,14H,5-6,13H2,1-4H3,(H,23,24)",pKaH3,-9.2,30,"In aq. H2SO4 solutions +pH scale of Michaelis and Granick (ref. M42)",O6,Very uncertain,I8,,,"acridine, 3-chloro-9-(2-diethylamino-1-methyl)ethylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 +perrin2681,CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)",pKaH1,10.4,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2681,CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)",pKaH2,7.98,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2681,CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)",pKaH2,8.03,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2681,CCN(CC)CCCCCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C27H38ClN3O/c1-5-31(6-2)17-11-9-7-8-10-12-20(3)29-27-23-15-13-21(28)18-26(23)30-25-16-14-22(32-4)19-24(25)27/h13-16,18-20H,5-12,17H2,1-4H3,(H,29,30)",pKaH3,-5.95,30,"In aq. H2SO4 solutions +pH scale of Michaelis and Granick (ref. M42)",O6,Uncertain,I8,,,"acridine, 3-chloro-9-(8-diethylamino-1-methyl)octylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 +perrin2682,CCN(CC)CCCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C24H32ClN3O/c1-5-28(6-2)14-8-7-9-17(3)26-24-20-12-10-18(25)15-23(20)27-22-13-11-19(29-4)16-21(22)24/h10-13,15-17H,5-9,14H2,1-4H3,(H,26,27)",pKaH(dihydrochloride),7.98,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(5-diethylamino-1-methyl)pentylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,18?,50% ethanol +perrin2683,CCN(CC)CCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C22H28ClN3O/c1-5-26(6-2)12-11-15(3)24-22-18-9-7-16(23)13-21(18)25-20-10-8-17(27-4)14-19(20)22/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,25)",pKaH(dihydrochloride),7.44,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(3-diethylamino-1-methyl)propylamino-7-methoxy-",['manual_no_smiles'],1,,perrin,,AH,18?,50% ethanol +perrin2684,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)",pKaH1,10.45,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino)octylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2684,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)",pKaH2,8.26,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino)octylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2684,CCN(CC)CCCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)",pKaH2,8.29,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(8-diethylamino)octylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)",pKaH(dihydrochloride),8.24,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol +perrin2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)",pKaH1,10.29,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)",pKaH2,8.06,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2685,CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-4-27(5-2)14-8-6-7-13-25-23-19-11-9-17(24)15-22(19)26-21-12-10-18(28-3)16-20(21)23/h9-12,15-16H,4-8,13-14H2,1-3H3,(H,25,26)",pKaH2,8.09,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(5-diethylaminopentylamino)-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2686,CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)",pKaH(dihydrochloride),7.83,18,"C=0.01, as dihydrochloride +pK1, pK2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,18?,50% ethanol +perrin2686,CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)",pKaH1,10,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2686,CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)",pKaH2,7.78,30,"I=0.1(NaCl), ""mixed"" constant",E3bg,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2686,CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C21H26ClN3O/c1-4-25(5-2)12-6-11-23-21-17-9-7-15(22)13-20(17)24-19-10-8-16(26-3)14-18(19)21/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,24)",pKaH2,7.79,30,"I=0.1(NaCl), ""mixed"" constant",O5,Uncertain,I7,By extrapolation from aqueous ethanol solutions,,"acridine, 3-chloro-9-(3-diethylamino)propylamino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2687,Nc1ccc2nc3ccc(N)cc3cc2c1,"InChI=1S/C13H11N3/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)16-12/h1-7H,14-15H2",pKaH1,6.14,20,"C=10-4, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2688,Nc1ccc2cc3ccc(N)cc3nc2c1,"InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2",pKaH1,9.65,20,C=10-5,O5,Uncertain,A13,,,"acridine, 3,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2689,Nc1ccc2nc3cc(N)ccc3cc2c1,"InChI=1S/C13H11N3/c14-10-3-4-12-9(6-10)5-8-1-2-11(15)7-13(8)16-12/h1-7H,14-15H2",pKaH1,8.11,20,C=3x10-5,O5,Uncertain,A13,,,"acridine, 3,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2690,Nc1ccc2c(N)c3ccccc3nc2c1,"InChI=1S/C13H11N3/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H,14H2,(H2,15,16)",pKaH1,11.46,20,C=0.006,E3bg,Approximate,A38,,,"acridine, 3,9-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2691,CCN(CC)CCCNc1c2ccccc2nc2ccccc12,"InChI=1S/C20H25N3/c1-3-23(4-2)15-9-14-21-20-16-10-5-7-12-18(16)22-19-13-8-6-11-17(19)20/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,21,22)",pKaH1,8.78,18,"C=0.01, as dihydrochloride +pk1, pk2 in 50% ethanol are also given",E3bg,Uncertain,H20,,,"acridine, 9-(3-diethylaminopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18?,50% ethanol +perrin2692,CN1c2ccccc2C(O)(c2ccccc2)c2ccccc21,"InChI=1S/C20H17NO/c1-21-18-13-7-5-11-16(18)20(22,15-9-3-2-4-10-15)17-12-6-8-14-19(17)21/h2-14,22H,1H3",pKaH1,9.58,,,,,G17,,,"acridine, 9,10-dihydro-9-hydroxy-10-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKaH1,5.52,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKa1,8.31,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aqueous methanol +perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKaH1,5.35,25,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKaH1,5.17,35,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2693,Oc1cccc2nc3ccccc3cc12,"InChI=1S/C13H9NO/c15-13-7-3-6-12-10(13)8-9-4-1-2-5-11(9)14-12/h1-8,15H",pKaH1,5.04,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,5.48,20,"C=2x10-5, buffer concn. 0.01M",O5,Approximate,A50,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKa1,8.85,20,"C=2x10-5, buffer concn. 0.01M",O5,Approximate,A50,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,5.42,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKa1,8.65,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aqueous methanol +perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,5.22,25,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,5.07,35,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2694,Oc1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO/c15-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8,15H",pKaH1,4.87,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2695,Oc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H",pKaH1,5.1,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2695,Oc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H",pKa1,9.52,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aqueous methanol +perrin2695,Oc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H",pKaH1,4.9,30,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2695,Oc1ccc2cc3ccccc3nc2c1,"InChI=1S/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,15H",pKaH1,4.74,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,5.28,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKa1,9.75,15,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aqueous methanol +perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,5.07,25,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,4.9,35,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2696,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,4.74,45,Extrapolated from results in aqueous methanol,O5,Uncertain,P18,,,"acridine, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aqueous methanol +perrin2697,Oc1c2ccccc2nc2ccccc12,"InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)",pKaH1,-0.32,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"acridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2698,COc1c2ccccc2nc2ccccc12,"InChI=1S/C14H11NO/c1-16-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14/h2-9H,1H3",pKaH1,~7,20,Hydrolyses rapidly,E3bg,Uncertain,A50,,,"acridine, 9-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2699,COC(=O)c1c2ccccc2nc2ccccc12,"InChI=1S/C15H11NO2/c1-18-15(17)14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9H,1H3",pKaH1,3.41,20,"C=7x10-5, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 9-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2700,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO3S/c15-18(16,17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H,(H,15,16,17)",pKaH2,4.78,20,"C=1.7x10-3, in 0.01M buffers",O5,Approximate,A38,,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2700,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO3S/c15-18(16,17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H,(H,15,16,17)",pKaH1(50% ethanol),2.5,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2700,O=S(=O)(O)c1ccc2nc3ccccc3cc2c1,"InChI=1S/C13H9NO3S/c15-18(16,17)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)14-13/h1-8H,(H,15,16,17)",pKaH2(50% ethanol),3.96,20,in 50% ethanol,E3bg,Uncertain,A38,,,"acridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,50% ethanol +perrin2701,C[n+]1c2ccccc2cc2c(N)cccc21.[OH-],"InChI=1S/C14H12N2.H2O/c1-16-13-7-3-2-5-10(13)9-11-12(15)6-4-8-14(11)16;/h2-9,15H,1H3;1H2",pKaH1,10,20,A pseudo-base is formed,E3bg,Uncertain,A37,,,1-Amino-10-methylacridinium hydroxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2702,C[n+]1c2ccccc2cc2cc(N)ccc21.[OH-],"InChI=1S/C14H13N2.H2O/c1-16-13-5-3-2-4-10(13)8-11-9-12(15)6-7-14(11)16;/h2-9H,15H2,1H3;1H2/q+1;/p-1",pKaH1,9.8,20,A pseudo-hase is formed,E3bg,Uncertain,A37,,,2-Amino-10-methylacridinium hydroxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2703,C[n+]1c2ccccc2cc2ccc(N)cc21.[Br-],"InChI=1S/C14H12N2.BrH/c1-16-13-5-3-2-4-10(13)8-11-6-7-12(15)9-14(11)16;/h2-9,15H,1H3;1H",pKaH1,11.85,25,"C=2x10-5, fluorescence measurements",O5,Uncertain,G27,,,3-Amino-10-methylacridinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2704,C[n+]1c2ccccc2c(N)c2ccccc21.[Br-],"InChI=1S/C14H12N2.BrH/c1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)16;/h2-9,15H,1H3;1H",pKaH1,11.01,25,"C=2x10-5, fluorescence measurements",O5,Uncertain,G27,,,9-Amino-10-methylacridinium bromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2705,C[n+]1c2ccccc2c(N)c2ccccc21.[OH-],"InChI=1S/C14H12N2.H2O/c1-16-12-8-4-2-6-10(12)14(15)11-7-3-5-9-13(11)16;/h2-9,15H,1H3;1H2",pKaH1,10.1,20,A pseudo-base is formed,E3bg,Uncertain,A37,,,9-Amino-10-methylacridinium hydroxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2706,C[n+]1c2ccccc2cc2ccccc21.[Br-],"InChI=1S/C14H12N.BrH/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;/h2-10H,1H3;1H/q+1;/p-1",pKaH1,9.75,25,"C=3x10-5, fluorescence measurements",O5,Uncertain,G27,,,10-Methylacridinium bromide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,5.11,20,C=10-4,O5,Approximate,A39,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,4.8,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,4.7,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,4.55,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2707,c1ccc2c(c1)ccc1ncccc12,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,pKaH1,4.5,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, For pKs of some substituted benzo[f]quinolines in 50% ethanol see ref. A39,Benzo[f]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2708,Nc1cccc2c1ccc1ncccc12,"InChI=1S/C13H10N2/c14-12-5-1-3-9-10(12)6-7-13-11(9)4-2-8-15-13/h1-8H,14H2",pKaH1,5.16,20,,O5,Approximate,A39,,,"benzo[f]quinoline, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2709,Nc1cccc2ccc3ncccc3c12,"InChI=1S/C13H10N2/c14-11-5-1-3-9-6-7-12-10(13(9)11)4-2-8-15-12/h1-8H,14H2",pKaH1,4.99,20,C=10-4,O5,Approximate,A39,,,"benzo[f]quinoline, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2710,Cc1cc(N)nc2ccc3ccccc3c12,"InChI=1S/C14H12N2/c1-9-8-13(15)16-12-7-6-10-4-2-3-5-11(10)14(9)12/h2-8H,1H3,(H2,15,16)",pKaH1,7.1,20,C=10-5,O5,Approximate,A39,,,"benzo[f]quinoline, 3-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2711,c1ccc2cc3ncccc3cc2c1,InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H,pKaH1,5.01,20,C=10-4,O5,Approximate,A39,, For pKs of some substituted benzo[g]quinolines in 50% ethanol see ref. A39,Benzo[g]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2712,Nc1cnc2cc3ccccc3cc2c1,"InChI=1S/C13H10N2/c14-12-6-11-5-9-3-1-2-4-10(9)7-13(11)15-8-12/h1-8H,14H2",pKaH1,4.74,20,C=10-4,O5,Approximate,A39,,,"benzo[g]quinoline, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,4.21,20,C=10-4,O5,Approximate,A39,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,3.95,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,3.8,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,3.65,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2713,c1ccc2c(c1)ccc1cccnc12,InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H,pKaH1,3.53,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,Benzo[h]quinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2714,Cc1cc(N)nc2c1ccc1ccccc12,"InChI=1S/C14H12N2/c1-9-8-13(15)16-14-11(9)7-6-10-4-2-3-5-12(10)14/h2-8H,1H3,(H2,15,16)",pKaH1,6.7,20,C=5x10-5,O5,Approximate,A39,, For pKs of some substituted benzo[h]quinolines in 50% ethanol see ref. A39,"benzo[h]quinoline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2715,c1ccc2c(c1)C1CCN2CC1,"InChI=1S/C11H13N/c1-2-4-11-10(3-1)9-5-7-12(11)8-6-9/h1-4,9H,5-8H2",pKaH1,7.76,25,C~0.007,E3dg,Approximate,W20,,,Benzoquinuclidine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin2717,COc1cccc2c1NC1CCCCC21,"InChI=1S/C13H17NO/c1-15-12-8-4-6-10-9-5-2-3-7-11(9)14-13(10)12/h4,6,8-9,11,14H,2-3,5,7H2,1H3",pKaH1,5.43,25,,O,Uncertain,E35,,,"carbazole, 1,2,3,4,4a,9a-hexahydro-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2720,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3",pKaH1,8.66,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,4a-9,9a-hexahydro-2-methyl-9-phenyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2721,CN1CCC2C(=C(c3ccccc3)c3ccccc32)C1,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3",pKaH1,7.71,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,4a-hexahydro-2-methyl-9-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2722,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3",pKaH1,8.98,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2722,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3",pKaH1,8.29,20,"C between 0.002 and 0.01, as tartrate",E3bg,Uncertain,L54,,,"1H-Indeno[2,1-c]pyridine, 2,3,4,9-tetrahydro-2-methyl-9-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2723,c1ccc2c(c1)cnc1ccccc12,InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H,pKaH1,4.61,20,C=10-4; buffer conc. 0.01M,O5,Approximate,A50,,,Phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2723,c1ccc2c(c1)cnc1ccccc12,InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H,pKaH1,4.48,20,C=10-4; buffer conc. 0.01M,O5,Approximate,O7,,,Phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2724,Nc1nc2ccccc2c2ccccc12,"InChI=1S/C13H10N2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H,(H2,14,15)",pKaH1,7.27,20,C=8x10-5,O5,Approximate,A39,,,"phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2725,Nc1ccc2cnc3ccccc3c2c1,"InChI=1S/C13H10N2/c14-10-6-5-9-8-15-13-4-2-1-3-11(13)12(9)7-10/h1-8H,14H2",pKaH1,6.84,20,,O5,Approximate,O7,," For pKs of aminophenanthridines in 50% ethanol, see refs. A39 and A58","phenanthridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2726,Oc1ccc2c(c1)ncc1ccccc12,"InChI=1S/C13H9NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-8,15H",pKaH1,4.78,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2726,Oc1ccc2c(c1)ncc1ccccc12,"InChI=1S/C13H9NO/c15-10-5-6-12-11-4-2-1-3-9(11)8-14-13(12)7-10/h1-8,15H",pKa1,8.83,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2727,Oc1nc2ccccc2c2ccccc12,"InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)",pKaH1,< -1.5,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"phenanthridine, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2728,Oc1ccc2c(cnc3ccccc32)c1,"InChI=1S/C13H9NO/c15-10-5-6-11-9(7-10)8-14-13-4-2-1-3-12(11)13/h1-8,15H",pKaH1,4.35,20,C=5x10-4,O5,Approximate,M29,,,"phenanthridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2728,Oc1ccc2c(cnc3ccccc32)c1,"InChI=1S/C13H9NO/c15-10-5-6-11-9(7-10)8-14-13-4-2-1-3-12(11)13/h1-8,15H",pKa1,8.72,20,C=5x10-4,O5,Approximate,M29,,,"phenanthridine, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2729,Oc1ccc2cnc3ccccc3c2c1,"InChI=1S/C13H9NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h1-8,15H",pKaH1,5.31,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2729,Oc1ccc2cnc3ccccc3c2c1,"InChI=1S/C13H9NO/c15-10-6-5-9-8-14-13-4-2-1-3-11(13)12(9)7-10/h1-8,15H",pKa1,8.47,20,C=5x10-5; buffer conc. 0.01M,O5,Approximate,A50,,,"phenanthridine, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2730,COc1nc2ccccc2c2ccccc12,"InChI=1S/C14H11NO/c1-16-14-12-8-3-2-6-10(12)11-7-4-5-9-13(11)15-14/h2-9H,1H3",pKaH1,2.38,20,"C=2x10-5, in aq. H2SO4 solutions",O6,Uncertain,A50,,,"phenanthridine, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2731,Cc1c2ccccc2c2ccccc2[n+]1C.[Cl-],"InChI=1S/C15H14N.ClH/c1-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16(11)2;/h3-10H,1-2H3;1H/q+1;/p-1",pKaH1,10.1,25,,O5,Uncertain,M9,,,"5,6-Dimethylphenanthridinium chloride","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2732,C[n+]1cc2ccccc2c2ccccc21.[Cl-],"InChI=1S/C14H12N.ClH/c1-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15;/h2-10H,1H3;1H/q+1;/p-1",pKaH1,10.4,25,,O5,Uncertain,M9,,,5-Methylphenanthridinium chloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2733,c1ccc2c(c1)nnc1ccccc12,InChI=1S/C12H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H,pKaH1,2.2,20,C=2x10-4,O,Uncertain,G38,,,Benzo[c]cinnoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2734,Nc1ccc2nnc3ccccc3c2c1,"InChI=1S/C12H9N3/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-15-12/h1-7H,13H2",pKaH1,6.68,20,C=2x10-4,O,Uncertain,G38,,,"benzo[c]cinnoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2735,C1CCc2c(nnc3c2CCCC3)C1,InChI=1S/C12H16N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H2,pKaH1,6.12,20,C=0.002,E3d,Uncertain,L29,,,"benzo[c]cinnoline, 1,2,3,4,7,8,9,10-octahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2736,c1ccc2c(c1)cnc1ncccc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-12-11(10)6-3-7-13-12/h1-8H,pKaH1,5.2,20,,O5,Uncertain,O7,,,"6,7-Benzoquinazoline","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2737,c1ccc2c(c1)ccc1nc[nH]c12,"InChI=1S/C11H8N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-7H,(H,12,13)",pKaH1,5.27,20,C=0.001,E3bg,Approximate,B113,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole”","1H-Naphth[1,2-d]imidazole",['manual_inconsistent'],1,,perrin,,AH,, +perrin2737,c1ccc2c(c1)ccc1nc[nH]c12,"InChI=1S/C11H8N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-7H,(H,12,13)",pKa1,12.58,20,C=5x10-5,O7,Uncertain,B113,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole”","1H-Naphth[1,2-d]imidazole",['manual_inconsistent'],1,,perrin,,A,, +perrin2738,O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C13H14N2O2S/c16-11(17)7-18-13-14-10-6-5-8-3-1-2-4-9(8)12(10)15-13/h5-6H,1-4,7H2,(H,14,15)(H,16,17)",pKaH1,5.09,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2738,O=C(O)CSc1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C13H14N2O2S/c16-11(17)7-18-13-14-10-6-5-8-3-1-2-4-9(8)12(10)15-13/h5-6H,1-4,7H2,(H,14,15)(H,16,17)",pKa1,11.91,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-carboxymethylthio-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2739,Clc1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C11H11ClN2/c12-11-13-9-6-5-7-3-1-2-4-8(7)10(9)14-11/h5-6H,1-4H2,(H,13,14)",pKaH1,2.54,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-chloro-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-chloro-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2740,CN(C)c1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C13H17N3/c1-16(2)13-14-11-8-7-9-5-3-4-6-10(9)12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)",pKaH1,7.54,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2741,c1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h5-7H,1-4H2,(H,12,13)",pKaH1,5.95,20,,O5,Approximate,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2741,c1nc2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C11H12N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h5-7H,1-4H2,(H,12,13)",pKa1,12.8,20,,O5,Uncertain,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-”","1H-Naphth[1,2-d]imidazole, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2742,CSC1(N(C)C)Nc2ccc3c(c2N1)CCCC3,"InChI=1S/C14H21N3S/c1-17(2)14(18-3)15-12-9-8-10-6-4-5-7-11(10)13(12)16-14/h8-9,15-16H,4-7H2,1-3H3",pKaH1,4.7,20,,O5,Uncertain,B120,," Note from transcription: Original name “1(3)H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-2-methylthio-”","1H-Naphth[1,2-d]imidazole, 2-dimethylamino-6,7,8,9-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2743,c1ccc2cc3[nH]cnc3cc2c1,"InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13)",pKaH1,5.21,20,C=0.01,E3bg,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2743,c1ccc2cc3[nH]cnc3cc2c1,"InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13)",pKa1,12.56,20,C=5x10-5,O7,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2744,Nc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)",pKaH2,<1,20,C=0.001,O6,Very uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2744,Nc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)",pKa1,12.8,20,C=0.001,O7,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2744,Nc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H9N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h1-6H,(H3,12,13,14)",pKaH1,6.99,20,C=0.001,O7,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2745,Nc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H13N3/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h5-6H,1-4H2,(H3,12,13,14)",pKaH1,7.64,20,C=1.3x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2746,O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C13H10N2O2S/c16-12(17)7-18-13-14-10-5-8-3-1-2-4-9(8)6-11(10)15-13/h1-6H,7H2,(H,14,15)(H,16,17)",pKaH1,1.9,20,C=1.3x10-5,O6,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-carboxymethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2746,O=C(O)CSc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C13H10N2O2S/c16-12(17)7-18-13-14-10-5-8-3-1-2-4-9(8)6-11(10)15-13/h1-6H,7H2,(H,14,15)(H,16,17)",pKa1,4.72,20,C=1.3x10-5,O5,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-carboxymethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2747,Clc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H11ClN2/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h5-6H,1-4H2,(H,13,14)",pKaH1,2.64,20,C=1.3x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2748,CN(C)c1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C13H17N3/c1-16(2)13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)",pKaH1,7.61,20,C=1.3x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-dimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2748,CN(C)c1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C13H17N3/c1-16(2)13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,3-6H2,1-2H3,(H,14,15)",pKaH3,>13,20,C=1.3x10-5,O7,Very uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 2-dimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2749,CCc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C13H12N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-8H,2H2,1H3,(H,14,15)",pKaH1,6.13,20,C=2.5x10-4,E3bg,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2749,CCc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C13H12N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h3-8H,2H2,1H3,(H,14,15)",pKa1,12.9,20,C=2x10-4,O7,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2750,CCc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C13H16N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,2-6H2,1H3,(H,14,15)",pKaH1,6.6,20,C=2.5x10-5,O5,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 2-ethyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2751,Oc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H8N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)",pKaH1,<0,20,C=1.3x10-5,O6,Very uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2751,Oc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C11H8N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)",pKa1,11.66,20,C=1.3x10-5,O5,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2752,Cc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C12H10N2/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3,(H,13,14)",pKaH1,6.1,20,C=2.5x10-4,E3bg,Approximate,B113,,,"1H-Naphth[2,3-d]imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2752,Cc1nc2cc3ccccc3cc2[nH]1,"InChI=1S/C12H10N2/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3,(H,13,14)",pKa1,12.9,20,C=5x10-5,O7,Uncertain,B113,,,"1H-Naphth[2,3-d]imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2753,c1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H12N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2,(H,12,13)",pKaH1,5.96,20,C=0.001,E3bg,Approximate,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2753,c1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H12N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2,(H,12,13)",pKa1,13.33,20,C=2.5x10-5,O7,Uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2754,CSc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C12H14N2S/c1-15-12-13-10-6-8-4-2-3-5-9(8)7-11(10)14-12/h6-7H,2-5H2,1H3,(H,13,14)",pKaH1,5,20,C=6x10-6,O5,Uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2754,CSc1nc2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C12H14N2S/c1-15-12-13-10-6-8-4-2-3-5-9(8)7-11(10)14-12/h6-7H,2-5H2,1H3,(H,13,14)",pKa1,13,20,C=6x10-6,O7,Uncertain,B119,,,"1H-Naphth[2,3-d]imidazole, 5,6,7,8-tetrahydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2755,C1CCc2c(nnc3c2CCCC3)C1,InChI=1S/C12H16N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H2,pKaH1,6.03,16.5,C=0.003,E3d,Uncertain,L29,,,"3,4-Pentamethylene-5,6,7,8-tetrahydrocinnoline",['manual_no_smiles'],1,,perrin,,AH,, +perrin2756,C1=Nc2cccc3cccc(c23)N1,"InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)",pKaH1,6.35,20,C=10-4,O5,Approximate,E30,,,Perimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH1,4.1,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH2,0.75,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH1,4.05,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH1,4,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2757,c1ccc2c(c1)cnc1cccnc12,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11/h1-8H,pKaH1,3.95,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,5-Phenanthroline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2758,c1cnc2c(c1)ccc1ncccc12,InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H,pKaH1,~4,20,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K6i,,,"1,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+0.5, +perrin2758,c1cnc2c(c1)ccc1ncccc12,InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H,pKaH2,~1,20,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K6i,,,"1,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+0.5, +perrin2759,Cc1cc(O)c2c(O)cc3c(C)nccc3c2n1,"InChI=1S/C14H12N2O2/c1-7-5-11(17)13-12(18)6-10-8(2)15-4-3-9(10)14(13)16-7/h3-6,18H,1-2H3,(H,16,17)",pKaH1,7.75,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 4,5-dihydroxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2759,Cc1cc(O)c2c(O)cc3c(C)nccc3c2n1,"InChI=1S/C14H12N2O2/c1-7-5-11(17)13-12(18)6-10-8(2)15-4-3-9(10)14(13)16-7/h3-6,18H,1-2H3,(H,16,17)",pKaH2,-3.8,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 4,5-dihydroxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH1,7.75,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH2,-3.8,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH1,6.9,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH1,6.8,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2760,COc1cc(C)nc2c1c(OC)cc1c(C)nccc12,"InChI=1S/C16H16N2O2/c1-9-7-13(19-3)15-14(20-4)8-12-10(2)17-6-5-11(12)16(15)18-9/h5-8H,1-4H3",pKaH1,6.75,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, A pK of 12.3 at 20 deg. C is also reported,"1,8-Phenanthroline, 4,5-dimethoxy-2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH1,5.12,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH2,2.36,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH1,5,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH2,2.15,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH1,4.9,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH2,2,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH1,4.75,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2761,Cc1ccc2ccc3c(C)nccc3c2n1,"InChI=1S/C14H12N2/c1-9-3-4-11-5-6-12-10(2)15-8-7-13(12)14(11)16-9/h3-8H,1-2H3",pKaH2,1.85,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,"InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3",pKaH1,7.06,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,"InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3",pKaH1,6.9,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,"InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3",pKaH1,6.85,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2762,Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)nccc12,"InChI=1S/C18H20N2/c1-9-10(2)16-11(3)12(4)17-14(6)19-8-7-15(17)18(16)20-13(9)5/h7-8H,1-6H3",pKaH1,6.7,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,3,4,5,6,7-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH1,5.15,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH2,3.2,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH1,5.05,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH2,3,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH1,4.95,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH2,2.85,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH1,4.85,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2763,Cc1cc(C)c2c(C)cc3c(C)nccc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)18-16-13-5-6-17-12(4)14(13)8-10(2)15(9)16/h5-8H,1-4H3",pKaH2,2.75,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,,,"1,8-Phenanthroline, 2,4,5,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,5.07,20,"I=0.1, concentration constant",E3dg,Approximate,H39,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.84,25,C=0.005,E3dg,Approximate,S11,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.92,25,"C=0.001, I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y1,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.65,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH2,-1.4,20,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.55,30,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.5,40,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.4,50,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,5.079,0,"C=10-4, extrapolated from results in aq. methanol",O5,Uncertain,P17,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.857,25,"C=10-4, extrapolated from results in aq. methanol",E1cg,,N14,Thermodynamic quantities are derived from the results, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.641,50,"C=10-4, extrapolated from results in aq. methanol",E1cg,,N14,Thermodynamic quantities are derived from the results, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.94,not_stated,C=0.0025,E3d,Uncertain,B92,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH2,-0.7,25,In aq. HClO4 solutions,O6,Uncertain,M12,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.77,25,I=0.001 to 1.0,"E3bg, R4",Approximate,L12,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2764,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.96,25,I=0.001 to 1.0,C1,Uncertain,L12,, Other measurement: D40,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2765,Brc1ccnc2c1ccc1cccnc12,InChI=1S/C12H7BrN2/c13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h1-7H,pKaH1,4.01,25,"C=0.005, extrapolated from results in 12.40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12.40% dioxan +perrin2766,Clc1cnc2c(ccc3cccnc32)c1,InChI=1S/C12H7ClN2/c13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h1-7H,pKaH1,3.97,25,"C=0.005, extrapolated from results in 12.40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12.40% dioxan +perrin2767,Clc1ccnc2c1ccc1cccnc12,InChI=1S/C12H7ClN2/c13-10-5-7-15-12-9(10)4-3-8-2-1-6-14-11(8)12/h1-7H,pKaH1,4.3,20,I=0.1,O5,Approximate,H39,,,"1,10-Phenanthroline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2768,Clc1cc2cccnc2c2ncccc12,InChI=1S/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H,pKaH1,4.24,not_stated,"C=0.0025, extrapolated from results in dioxan, water mix- tures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, dioxan water +perrin2769,Cc1cc(Cl)c2ccc3cccnc3c2n1,"InChI=1S/C13H9ClN2/c1-8-7-11(14)10-5-4-9-3-2-6-15-12(9)13(10)16-8/h2-7H,1H3",pKaH1,4.53,20,C=5x10-5,O5,Approximate,H38,,,"1,10-Phenanthroline, 4-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2770,N#Cc1ccnc2c1ccc1cccnc12,InChI=1S/C13H7N3/c14-8-10-5-7-16-13-11(10)4-3-9-2-1-6-15-12(9)13/h1-7H,pKaH1,3.56,20,C=1.5x10-5,O5,Approximate,H38,,,"1,10-Phenanthroline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2774,Brc1cnc2c(ccc3cc(Br)cnc32)c1,InChI=1S/C12H6Br2N2/c13-9-3-7-1-2-8-4-10(14)6-16-12(8)11(7)15-5-9/h1-6H,pKaH1,3.88,25,"C=0.005, extrapolated from results in 52-68% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,8-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,52-68% dioxan +perrin2775,Clc1ccnc2c1ccc1c(Cl)ccnc12,InChI=1S/C12H6Cl2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H,pKaH1,3.01,25,"C=0.005, extrapolated from results in 40-56% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,40-56% dioxan +perrin2776,Clc1c(Cl)c2cccnc2c2ncccc12,InChI=1S/C12H6Cl2N2/c13-9-7-3-1-5-15-11(7)12-8(10(9)14)4-2-6-16-12/h1-6H,pKaH1,3.45,25,"C=0.005, extrapolated from results in 28-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 5,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,28-40% dioxan +perrin2778,CCc1ccnc2c1ccc1c(CC)ccnc12,"InChI=1S/C16H16N2/c1-3-11-7-9-17-15-13(11)5-6-14-12(4-2)8-10-18-16(14)15/h5-10H,3-4H2,1-2H3",pKaH1,5.58,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2779,COc1ccnc2c1ccc1c(OC)ccnc12,"InChI=1S/C14H12N2O2/c1-17-11-5-7-15-13-9(11)3-4-10-12(18-2)6-8-16-14(10)13/h3-8H,1-2H3",pKaH1,6.43,25,"C=0.005, extrapolated from results in 40-60% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,40-60% dioxan +perrin2780,COc1c(OC)c2cccnc2c2ncccc12,"InChI=1S/C14H12N2O2/c1-17-13-9-5-3-7-15-11(9)12-10(14(13)18-2)6-4-8-16-12/h3-8H,1-2H3",pKaH1,4.4,25,C=0.005,E3dg,Approximate,S11,,,"1,10-Phenanthroline, 5,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2781,Cc1cc(C)c2ccc3cccnc3c2n1,"InChI=1S/C14H12N2/c1-9-8-10(2)16-14-12(9)6-5-11-4-3-7-15-13(11)14/h3-8H,1-2H3",pKaH1,5.94,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2782,Cc1ccc2ccc3ccc(C)nc3c2n1,"InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3",pKaH1,6.15,25,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y3,,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2782,Cc1ccc2ccc3ccc(C)nc3c2n1,"InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3",pKaH1,6.15,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,12-40% dioxan +perrin2783,Cc1cnc2c(ccc3cccnc32)c1C,"InChI=1S/C14H12N2/c1-9-8-16-14-12(10(9)2)6-5-11-4-3-7-15-13(11)14/h3-8H,1-2H3",pKaH1,5.6,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2784,Cc1cnc2c(ccc3c(C)ccnc32)c1,"InChI=1S/C14H12N2/c1-9-7-11-3-4-12-10(2)5-6-15-14(12)13(11)16-8-9/h3-8H,1-2H3",pKaH1,5.55,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2785,Cc1cnc2c(ccc3cc(C)cnc32)c1,"InChI=1S/C14H12N2/c1-9-5-11-3-4-12-6-10(2)8-16-14(12)13(11)15-7-9/h3-8H,1-2H3",pKaH1,5.21,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,20-40% dioxan +perrin2786,Cc1cc2c(C)ccnc2c2ncccc12,"InChI=1S/C14H12N2/c1-9-5-7-16-14-12(9)8-10(2)11-4-3-6-15-13(11)14/h3-8H,1-2H3",pKaH1,5.69,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4.6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,12-40% dioxan +perrin2787,Cc1ccnc2c1ccc1c(C)ccnc12,"InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3",pKaH1,5.94,25,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y3,,,"1,10-Phenanthroline, 4,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2788,c1ccc(Oc2ccnc3c2ccc2c(Oc4ccccc4)ccnc23)cc1,InChI=1S/C24H16N2O2/c1-3-7-17(8-4-1)27-21-13-15-25-23-19(21)11-12-20-22(14-16-26-24(20)23)28-18-9-5-2-6-10-18/h1-16H,pKaH1,5.32,25,"C=0.005, extrapolated from results in 38-60% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,38-60% dioxan +perrin2789,c1ccc(-c2cc3c(-c4ccccc4)ccnc3c3ncccc23)cc1,InChI=1S/C24H16N2/c1-3-8-17(9-4-1)19-13-15-26-24-22(19)16-21(18-10-5-2-6-11-18)20-12-7-14-25-23(20)24/h1-16H,pKaH1,4.67,25,"C=0.005, extrapolated from results in 40-72% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,40-72% dioxan +perrin2790,c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1,InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H,pKaH1,4.82,25,"C=0.005, extrapolated from results in 40-60% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,40-60% dioxan +perrin2791,CCc1cnc2c(ccc3cccnc32)c1,"InChI=1S/C14H12N2/c1-2-10-8-12-6-5-11-4-3-7-15-13(11)14(12)16-9-10/h3-9H,2H2,1H3",pKaH1,4.96,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2792,CCc1ccnc2c1ccc1cccnc12,"InChI=1S/C14H12N2/c1-2-10-7-9-16-14-12(10)6-5-11-4-3-8-15-13(11)14/h3-9H,2H2,1H3",pKaH1,5.42,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2793,Oc1ccnc2c1ccc1cccnc12,"InChI=1S/C12H8N2O/c15-10-5-7-14-12-9(10)4-3-8-2-1-6-13-11(8)12/h1-7H,(H,14,15)",pKaH1,2.17,20,C=0.005,E3dg,Uncertain,H39,,,"1,10-Phenanthroline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2794,Cc1ccc2ccc3cccnc3c2n1,"InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3",pKaH1,5.42,25,"I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,I10,,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2795,Cc1cnc2c(ccc3cccnc32)c1,"InChI=1S/C13H10N2/c1-9-7-11-5-4-10-3-2-6-14-12(10)13(11)15-8-9/h2-8H,1H3",pKaH1,4.98,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2796,Cc1cc2cccnc2c2ncccc12,"InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3",pKaH1,5.26,25,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,Y3,,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2796,Cc1cc2cccnc2c2ncccc12,"InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3",pKaH1,5.21,not_stated,"C=0.0025, extrapolation from results in dioxan, water mixtures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2797,O=[N+]([O-])c1cc2cccnc2c2ncccc12,InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H,pKaH1,3.55,not_stated,"C=0.0025, extrapolated from results in dioxan, water mixtures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, dioxan water +perrin2798,c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1,InChI=1S/C18H12N2/c1-2-5-13(6-3-1)16-11-10-15-9-8-14-7-4-12-19-17(14)18(15)20-16/h1-12H,pKaH1,4.88,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,20-40% dioxan +perrin2799,c1ccc(-c2cnc3c(ccc4cccnc43)c2)cc1,InChI=1S/C18H12N2/c1-2-5-13(6-3-1)16-11-15-9-8-14-7-4-10-19-17(14)18(15)20-12-16/h1-12H,pKaH1,4.8,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,20-40% dioxan +perrin2800,c1ccc(-c2ccnc3c2ccc2cccnc23)cc1,InChI=1S/C18H12N2/c1-2-5-13(6-3-1)15-10-12-20-18-16(15)9-8-14-7-4-11-19-17(14)18/h1-12H,pKaH1,4.88,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,20-40% dioxan +perrin2801,c1ccc(-c2cc3cccnc3c3ncccc23)cc1,InChI=1S/C18H12N2/c1-2-6-13(7-3-1)16-12-14-8-4-10-19-17(14)18-15(16)9-5-11-20-18/h1-12H,pKaH1,4.7,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,20-40% dioxan +perrin2801,c1ccc(-c2cc3cccnc3c3ncccc23)cc1,InChI=1S/C18H12N2/c1-2-6-13(7-3-1)16-12-14-8-4-10-19-17(14)18-15(16)9-5-11-20-18/h1-12H,pKaH1,4.78,not_stated,"C=0.0025, extrapolated from results in dioxan, water mixtures",E3d,Uncertain,B92,,,"1,10-Phenanthroline, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, dioxan water +perrin2802,CCCc1ccnc2c1ccc1cccnc12,"InChI=1S/C15H14N2/c1-2-4-11-8-10-17-15-13(11)7-6-12-5-3-9-16-14(12)15/h3,5-10H,2,4H2,1H3",pKaH1,5.43,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 4-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2803,Cc1cc(C)c2ccc3c(C)cc(C)nc3c2n1,"InChI=1S/C16H16N2/c1-9-7-11(3)17-15-13(9)5-6-14-10(2)8-12(4)18-16(14)15/h5-8H,1-4H3",pKaH1,6.48,25,"C=0.005, extrapolated from results in 20-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 2,4,7,9-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,20-40% dioxan +perrin2804,Cc1cnc2c(cc(C)c3c(C)ccnc32)c1C,"InChI=1S/C16H16N2/c1-9-5-6-17-16-14(9)10(2)7-13-12(4)11(3)8-18-15(13)16/h5-8H,1-4H3",pKaH1,6.43,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2805,Cc1cnc2c(c1)c(C)cc1c(C)c(C)cnc12,"InChI=1S/C16H16N2/c1-9-5-13-10(2)6-14-12(4)11(3)8-18-16(14)15(13)17-7-9/h5-8H,1-4H3",pKaH1,6.05,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,6,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2806,Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C,"InChI=1S/C16H16N2/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15/h5-8H,1-4H3",pKaH1,6.29,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,7,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,12-40% dioxan +perrin2807,Cc1cnc2c(c1)c(C)c(C)c1cc(C)cnc12,"InChI=1S/C16H16N2/c1-9-5-13-11(3)12(4)14-6-10(2)8-18-16(14)15(13)17-7-9/h5-8H,1-4H3",pKaH1,5.52,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,6,8-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2808,Cc1cnc2c(cc(C)c3cccnc32)c1C,"InChI=1S/C15H14N2/c1-9-7-13-11(3)10(2)8-17-15(13)14-12(9)5-4-6-16-14/h4-8H,1-3H3",pKaH1,5.91,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2809,Cc1cnc2c(ccc3c(C)ccnc32)c1C,"InChI=1S/C15H14N2/c1-9-6-7-16-14-12(9)4-5-13-11(3)10(2)8-17-15(13)14/h4-8H,1-3H3",pKaH1,5.97,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,4,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2810,Cc1cnc2c(c1)c(C)c(C)c1cccnc12,"InChI=1S/C15H14N2/c1-9-7-13-11(3)10(2)12-5-4-6-16-14(12)15(13)17-8-9/h4-8H,1-3H3",pKaH1,5.32,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2811,Cc1cnc2c(c1)c(C)cc1c(C)ccnc12,"InChI=1S/C15H14N2/c1-9-6-12-11(3)7-13-10(2)4-5-16-14(13)15(12)17-8-9/h4-8H,1-3H3",pKaH1,5.88,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2812,Cc1cnc2c(c1)cc(C)c1cc(C)cnc12,"InChI=1S/C15H14N2/c1-9-4-12-6-11(3)13-5-10(2)8-17-15(13)14(12)16-7-9/h4-8H,1-3H3",pKaH1,5.25,25,"C=0.005, extrapolated from results in 12-40% dioxan",E3dg,Uncertain,S11,,,"1,10-Phenanthroline, 3,5,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,12-40% dioxan +perrin2813,c1cnc2ccc3ncccc3c2c1,InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H,pKaH1,~4,20,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K61,,,"4,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+0.5, +perrin2813,c1cnc2ccc3ncccc3c2c1,InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H,pKaH2,~2.4,20,"I=0.2(KCl), “mixed” constants",E3bg,Uncertain,K61,,,"4,7-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20+0.5, +perrin2814,Nc1ccnc2ccc3ncccc3c12,"InChI=1S/C12H9N3/c13-9-5-7-15-11-4-3-10-8(12(9)11)2-1-6-14-10/h1-7H,(H2,13,15)",pKaH1,7.3,20,C=0.01,E3bg,Uncertain,A39,,,"4,7-Phenanthroline, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2815,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH1,1.19,20,C=3x10-4,O5,Uncertain,A39,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2815,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH1,1.21,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2815,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH1,1.21,20,"C=10-4, extrapolated from results in aq. methanol","O5, O6",Uncertain,P17,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2815,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH2,-4.3,20,"C=10-4, extrapolated from results in aq. methanol","O5, O6",Uncertain,P17,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,aq. methanol +perrin2816,Nc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H9N3/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H,13H2",pKaH1,4.71,20,C=8x10-4,O5,Approximate,A39,," For pKs of 1-amino, 1,3-diamino- and 2,3-diamino- phenazine in 50% ethanol see ref. A39","phenazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH1,7.38,20,"C=10-5, in 0.015M phosphate buffer, “mixed” constant",O5,Approximate,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH2,5.89,20,"C=10-5, in 0.015M phosphate buffer, “mixed” constant",O5,Approximate,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH3,0.2,20,"C=10-5, in aq. HCl solutions, “mixed” constant",O6,Approximate,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH4,-3.38,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH5,-9.5,20,"C=10-5, in aq. H2SO4 solutions",O6,Uncertain,B17,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH1,7.4,,No details,,Uncertain,K54,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH1,7.5,,No details,Polarography,,T1,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2817,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",pKaH1,7.36,,No details,,,M36,,,"phenazine, 2-amino-8-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2818,Nc1ccc2nc3cc(N)ccc3nc2c1,"InChI=1S/C12H10N4/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H,13-14H2",pKaH1,4.59,20,C=1.3x10-4,O5,Approximate,A39,,,"phenazine, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2819,Cn1c2cccc(=O)c-2nc2ccccc21,"InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3",pKaH1,4.85,30,From pH dependence of redox potential,,Uncertain,M43,,,"phenazine, 1,5-dihydro-5-methyl-1-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2820,Cn1c2cc(=O)ccc-2nc2ccccc21,"InChI=1S/C13H10N2O/c1-15-12-5-3-2-4-10(12)14-11-7-6-9(16)8-13(11)15/h2-8H,1H3",pKaH1,3,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",Redo potl. versus pH,Uncertain,P47,,,"phenazine, 2,10-dihydro-10-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2820,Cn1c2cc(=O)ccc-2nc2ccccc21,"InChI=1S/C13H10N2O/c1-15-12-5-3-2-4-10(12)14-11-7-6-9(16)8-13(11)15/h2-8H,1H3",pKaH1,3.05,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",O,Uncertain,P47,,,"phenazine, 2,10-dihydro-10-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2821,Oc1cccc2nc3ccccc3nc12,"InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H",pKaH1,1.61,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,, Other measurement: M43,"phenazine, 1-hydroxy-",['manual_inconsistent'],1,,perrin,,AH,,aq. methanol +perrin2821,Oc1cccc2nc3ccccc3nc12,"InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H",pKa1,8.33,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,, Other measurement: M43,"phenazine, 1-hydroxy-",['manual_inconsistent'],1,,perrin,,A,,aq. methanol +perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.47,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKa1,7.24,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,aq. methanol +perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.39,25,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.31,35,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.23,45,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,aq. methanol +perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKaH1,2.6,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",Redo potl. versus pH,Uncertain,P47,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2822,Oc1ccc2nc3ccccc3nc2c1,"InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H",pKa1,7.5,30,"C=1-5x10-4, 0.05 to 0.1M in buffer",Redo potl. versus pH,Uncertain,P47,,,"phenazine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2823,CC1=CC(C)(O)C(C)c2nc3ccccc3nc21,"InChI=1S/C15H16N2O/c1-9-8-15(3,18)10(2)14-13(9)16-11-6-4-5-7-12(11)17-14/h4-8,10,18H,1-3H3",pKaH1,2.34,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-1,2,4-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,aq. methanol +perrin2823,CC1=CC(C)(O)C(C)c2nc3ccccc3nc21,"InChI=1S/C15H16N2O/c1-9-8-15(3,18)10(2)14-13(9)16-11-6-4-5-7-12(11)17-14/h4-8,10,18H,1-3H3",pKa1,8.25,15,Extrapolated from results in aq. methanol,O5,Uncertain,P18,,,"phenazine, 2-hydroxy-1,2,4-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,,aq. methanol +perrin2824,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",pKaH1,9.3,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2825,CCN(CC)CCN1c2ccccc2Sc2ccccc21,"InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3",pKaH1,9.06,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-diethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2826,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,"InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3",pKaH1,9.57,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-diethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2827,CCC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C18H22N2S/c1-4-14(19(2)3)13-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12,14H,4,13H2,1-3H3",pKaH1,9.02,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2828,CN(C)CCN1c2ccccc2Sc2ccccc21,"InChI=1S/C16H18N2S/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10H,11-12H2,1-2H3",pKaH1,8.66,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2829,CC(CN(C)C)N1c2ccccc2Sc2ccccc21,"InChI=1S/C17H20N2S/c1-13(12-18(2)3)19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKaH1,8.91,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylamino-1-methylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2830,CC(C(C)N1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C18H22N2S/c1-13(19(3)4)14(2)20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-14H,1-4H3",pKaH1,9.61,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylamino-1-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2831,CN(C)C(C)(C)CN1c2ccccc2Sc2ccccc21,"InChI=1S/C18H22N2S/c1-18(2,19(3)4)13-20-14-9-5-7-11-16(14)21-17-12-8-6-10-15(17)20/h5-12H,13H2,1-4H3",pKaH1,9.11,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylamino-2-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2832,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKaH1,9.01,20,"C=0.0025, as hydrochloride, mean of four samples between",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2832,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKaH1,8.65,20,"C between 0.002 and 0.01, as hydrochloride",E3bg,Uncertain,L54,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2833,CN(C)CCCN1c2ccccc2Sc2ccccc21,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",pKaH1,9.52,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2834,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,"InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2",pKaH1,8.96,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,"phenothiazine, 10-(2-pyrrolidinylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2835,CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C.COS(=O)(=O)[O-],"InChI=1S/C18H23N2S.CH4O4S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1",pKaH1,11.23,20,"C=0.0025, as hydrochloride",E3bg,Uncertain,M14,,,Trimethyl-[1-methyl-2-(10-phenothiazinyl)ethyl]ammonium methyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2836,C1N2CN3CN1CN(C2)C3,InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2,pKaH1,5.18,45,From pH-dependence of hydrolysis rates,Kin,Uncertain,T2,,,Hexamethylenetetramine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2836,C1N2CN3CN1CN(C2)C3,InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2,pKaH1,6.3,25,From pH-dependence of hydrolysis rates,C2,Uncertain,P61,,,Hexamethylenetetramine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2837,CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21,"InChI=1S/C17H20ClN5O2/c1-3-22(4-2)8-5-9-23-13-7-6-11(18)10-12(13)19-14-15(23)20-17(25)21-16(14)24/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,24,25)",pKaH1,9.8,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7-chloro-10-(3-diethylaminopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2838,O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[nH]1,"InChI=1S/C18H20ClN5O2/c19-12-5-6-13-14(11-12)24(10-4-9-23-7-2-1-3-8-23)16-15(20-13)17(25)22-18(26)21-16/h5-6,11H,1-4,7-10H2,(H,22,25,26)",pKaH1,9,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 8-chloro-10-(3-piperidinopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2839,CCCCN(CCCC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C21H27Cl2N5O2/c1-3-5-8-27(9-6-4-2)10-7-11-28-17-13-15(23)14(22)12-16(17)24-18-19(28)25-21(30)26-20(18)29/h12-13H,3-11H2,1-2H3,(H,26,29,30)",pKaH1,8,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(3-dibutylaminopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2840,CCN(CC)CCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C18H21Cl2N5O2/c1-3-24(4-2)7-5-6-8-25-14-10-12(20)11(19)9-13(14)21-15-16(25)22-18(27)23-17(15)26/h9-10H,3-8H2,1-2H3,(H,23,26,27)",pKaH1,9.7,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(4-diethylaminobutyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2841,CCN(CC)CCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C16H17Cl2N5O2/c1-3-22(4-2)5-6-23-12-8-10(18)9(17)7-11(12)19-13-14(23)20-16(25)21-15(13)24/h7-8H,3-6H2,1-2H3,(H,21,24,25)",pKaH1,7.7,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(2-diethylaminoethyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2842,CCN(CC)CCC(C)Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C19H23Cl2N5O2/c1-4-25(5-2)7-6-11(3)10-26-15-9-13(21)12(20)8-14(15)22-16-17(26)23-19(28)24-18(16)27/h8-9,11H,4-7,10H2,1-3H3,(H,24,27,28)",pKaH1,9.6,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(4-diethylamino-1-methyl)butyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2843,CCN(CC)CCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C19H23Cl2N5O2/c1-3-25(4-2)8-6-5-7-9-26-15-11-13(21)12(20)10-14(15)22-16-17(26)23-19(28)24-18(16)27/h10-11H,3-9H2,1-2H3,(H,24,27,28)",pKaH1,9.6,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(5-diethylaminopentyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2844,CCN(CC)CCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C17H19Cl2N5O2/c1-3-23(4-2)6-5-7-24-13-9-11(19)10(18)8-12(13)20-14-15(24)21-17(26)22-16(14)25/h8-9H,3-7H2,1-2H3,(H,22,25,26)",pKaH1,9.1,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(3-diethylaminopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2845,CCN(CC)CCCn1c2nc(=O)n(C)c(=O)c-2nc2cc(Cl)c(Cl)cc21,"InChI=1S/C18H21Cl2N5O2/c1-4-24(5-2)7-6-8-25-14-10-12(20)11(19)9-13(14)21-15-16(25)22-18(27)23(3)17(15)26/h9-10H,4-8H2,1-3H3",pKaH1,9.7,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(3-diethylaminopropyl)-3-methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2846,O=c1nc2n(CCCN3CCCCC3)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1,"InChI=1S/C18H19Cl2N5O2/c19-11-9-13-14(10-12(11)20)25(8-4-7-24-5-2-1-3-6-24)16-15(21-13)17(26)23-18(27)22-16/h9-10H,1-8H2,(H,23,26,27)",pKaH1,8.9,21,,E3bg,Uncertain,B15,,,"isoalloxazine, 7,8-dichloro-10-(3-piperidinopropyl)-",['manual_no_smiles'],1,,perrin,,AH,, +perrin2847,c1ccc2nc3ccc4ccccc4c3cc2c1,InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H,pKaH1,4.7,20,Extrapolation from aqueous ethanol solutions,E3bg,Uncertain,A39,,,Benz[a]acridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,ethanol +perrin2848,Nc1ccc2cc3c(ccc4ccccc43)nc2c1,"InChI=1S/C17H12N2/c18-13-7-5-12-9-15-14-4-2-1-3-11(14)6-8-16(15)19-17(12)10-13/h1-10H,18H2",pKaH1,7.38,20,C=3x10-5,O5,Approximate,A39,,,"benz[a]acridine, 9-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2849,CN(C)c1ccc2cc3c(ccc4ccccc43)nc2c1,"InChI=1S/C19H16N2/c1-21(2)15-9-7-14-11-17-16-6-4-3-5-13(16)8-10-18(17)20-19(14)12-15/h3-12H,1-2H3",pKaH1,7.28,20,C=2x10-5,O2,Approximate,A39,,,"benz[a]acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2850,Nc1ccc2cc3ccc4ccccc4c3nc2c1,"InChI=1S/C17H12N2/c18-14-8-7-12-9-13-6-5-11-3-1-2-4-15(11)17(13)19-16(12)10-14/h1-10H,18H2",pKaH1,6.68,20,C=2.5x10-5,O5,Approximate,A39,," For pKs of benzacridines and substituted benzacridines in 50% ethanol see ref. A39 +For pKs of alkyl-substituted 5,6- and 7,8- benzacridines in 70% ethanol see ref. P2","benz[c]acridine, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2852,c1ccc2c(c1)C1CCN2c2ccccc21,"InChI=1S/C15H13N/c1-3-7-14-12(5-1)11-9-10-16(14)15-8-4-2-6-13(11)15/h1-8,11H,9-10H2",pKaH1,4.46,25,Extrapolation from aqueous ethanol solutions,E3bg,Uncertain,V3,,,Dibenzoquinuclidine,['manual_no_smiles'],1,,perrin,,AH,,ethanol +perrin2857,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1",pKaH1,8.35,15,C=0.004 to 0.01,O2,Uncertain,K47,,,Aconitine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2858,CCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1,"InChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3",pKaH1,9.5,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Alypine,['manual_no_smiles'],1,,perrin,,AH,, +perrin2858,CCC(CN(C)C)(CN(C)C)OC(=O)c1ccccc1,"InChI=1S/C16H26N2O2/c1-6-16(12-17(2)3,13-18(4)5)20-15(19)14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3",pKaH2,3.8,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Alypine,['manual_no_smiles'],1,,perrin,,AH,, +perrin2859,C=C1CCN2CC[C@@H](O)C12,"InChI=1S/C8H13NO/c1-6-2-4-9-5-3-7(10)8(6)9/h7-8,10H,1-5H2/t7-,8?/m1/s1",pKaH1,9.4,24,C=0.02,E3dg,Approximate,A5,,,Anhydroplatynecine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin2860,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1",pKaH1,7.2,15,C=0.0005 to 0.002,O2,Uncertain,K47,,,Apomorphine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2860,CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1",pKa1,8.92,15,C=0.0005 to 0.002,O2,Uncertain,K47,,,Apomorphine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2861,C=C(C(=O)OC1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1,"InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+",pKaH1,7.72,not_stated,As nitrate,E3dg,Uncertain,G6,,,Aposcopolamine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2862,CN1CCC=C(C(=O)O)C1,"InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)",pKaH1,9.07,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,Arecaidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2863,COC(=O)C1=CCCN(C)C1,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",pKaH1,7.64,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,Arecaidine methyl ester,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2864,COC(=O)C1=CCCN(C)C1,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",pKaH1,7.41,17.5,As hydrobromide,E3bh,Uncertain,M60,,,Arecoline,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2865,CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32,"InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1",pKaH1,7.63,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Aspidospermine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2865,CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32,"InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1",pKaH1,7.51,25,C=10-4 to 10-5,Precipitation titration,Uncertain,E35,,,Aspidospermine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2866,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?",pKaH1,9.85,18,C=0.005 to 0.01,O2,Uncertain,K47,,,Atropine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2866,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?",pKaH1,10.2,16.5,C=0.05,E3bh,Uncertain,M60,,,Atropine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2867,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C2,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1",pKaH1,11.8,25,,,,K47,,,Benzoylecgonine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2870,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,"InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1",pKaH1,11.73,18,"κ=1.1, C~0.001",C2,Uncertain,K47,,,Berberine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",pKaH1,8.16,15,C=0.005 to 0.05,O2,Uncertain,K47,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",pKaH2,2.5,15,C=0.005 to 0.05,O2,Uncertain,K47,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2871,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",pKaH1,8.28,25,"C=0.001, as hydrochloride",E3bg,Approximate,G4,,,Brucine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2872,CCCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C31H47NO2/c1-6-7-14-32-18-19(2)15-29(34)30(32)21(4)24-10-11-25-26-9-8-22-16-23(33)12-13-31(22,5)28(26)17-27(25)20(24)3/h8,10-11,19,21,23,26,28-30,33-34H,6-7,9,12-18H2,1-5H3/t19-,21-,23-,26-,28-,29+,30-,31-/m0/s1",pKaH1,7.2,,No details,,Uncertain,U2,,,N-Butylveratramine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2873,Cn1c(=O)c2c(ncn2C)n(C)c1=O,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",pKaH1,1.22,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Caffeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2873,Cn1c(=O)c2c(ncn2C)n(C)c1=O,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",pKaH1,<1,25,Rate of inversion of sucrose,O5,Uncertain,T16,,,Caffeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2874,C/C=C(/C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@@]42O[C@]13O,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1",pKaH1,9.05,15,C=0.004 to 0.01,O2,Uncertain,K47,,,Cevadine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2875,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,"InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1",pKb,10.42,not_stated,Chromatography on buffered paper,,Uncertain,D20,,,Chelidonine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, +perrin2876,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1",pKaH1,8.4,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Cinchonidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2876,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1",pKaH2,4.17,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Cinchonidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2877,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1",pKaH1,8.35,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2877,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1",pKaH2,4.28,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2878,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1",pKaH1,8.61,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Cocaine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2878,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1",pKaH1,8.39,24,C=0.005 to 0.01,E3bh,Uncertain,M60,,,Cocaine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.15,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.25,20,"C=0.01 to 0.03, as hydrochloride",E3,,P16,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.04,not_stated,As hydrochloride,E3bg,Uncertain,R3,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.17,,As hydrochloride,"E, quinh.",,B7,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2879,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.21,25,κ<1.5,C1,Approximate,O1,,,Codeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2880,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1",pKaH1,1.85,15,C=0.03 to 0.05,O2,Uncertain,K47,,,Colchicine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2881,C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc12,"InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13-,18+,19+/m0/s1",pKaH1,7.63,15,C=0.002,O2,Uncertain,K47,,,Cupreine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2882,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1",pKaH1,8.12,15,C=0.025 to 0.1,O2,Uncertain,K47,,,Cytisine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2882,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1",pKaH2,1.2,15,C=0.025 to 0.1,O2,Uncertain,K47,,,Cytisine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2883,CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32,"InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3",pKaH1,8.45,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Deacetylaspidospermine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin2883,CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32,"InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3",pKaH1,8.48,25,C=10-4 to 10-5,Precipitation titration,Uncertain,E35,,,Deacetylaspidospermine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin2883,CCC12CCCN3CCC4(c5cccc(OC)c5NC4CC1)C32,"InChI=1S/C20H28N2O/c1-3-19-9-5-12-22-13-11-20(18(19)22)14-6-4-7-15(23-2)17(14)21-16(20)8-10-19/h4,6-7,16,18,21H,3,5,8-13H2,1-2H3",pKaH2,2.7,25,C=10-1 to 10-2,E3bg,Approximate,E35,,,Deacetylaspidospermine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin2886,Cc1ccn2c1[C@H](O)CC2,"InChI=1S/C8H11NO/c1-6-2-4-9-5-3-7(10)8(6)9/h2,4,7,10H,3,5H2,1H3/t7-/m1/s1",pKaH1,9.51,25,C=0.02,E3dg,Approximate,A5,,,Desoxyretronecine,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin2890,COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",pKaH1,8.75,25,κ<1.5,C1,Approximate,O1,,,Dihydrocodeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2893,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)CC[C@H]3[C@H]1C5,"InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,9.35,25,κ<1.5,C1,Approximate,O1,,,Dihydromorphine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2895,CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13-,15-/m1/s1",pKaH1,8.3,24,C=0.002,E3dg,Uncertain,C54,,,α-Dihydrolysergol,['manual_no_smiles'],1,,perrin,,AH,, +perrin2897,CN1C=CCC1c1cccnc1,"InChI=1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-4,6-8,10H,5H2,1H3",pKaH1,7.07,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Dihydronicotyrine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,24+2, +perrin2899,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1",pKaH1,10.91,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Uncertain,C27,,,Ecgonine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2899,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1",pKaH1,11.15,25,"C=0.02, as hydrochloride, ""mixed"" constant",,,K47,,,Ecgonine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2900,COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C,"InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1",pKaH1,9.16,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,Ecgonine methyl ester,['manual_inconsistent'],1,,perrin,,AH,, +perrin2901,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1",pKaH1,8.43,15,"C=0.003 to 0.005, not corrected for overlapping pKs",O2,Uncertain,K47,,,Emetine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2901,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1",pKaH2,7.56,15,"C=0.003 to 0.005, not corrected for overlapping pKs",O2,Uncertain,K47,,,Emetine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2901,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1",pKaH1,8.22,16,As hydrobromide,E3bh,Uncertain,M60,,,Emetine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2902,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1",pKaH1,6.79,,No details,,Uncertain,S82,,,Ergobasin,"['chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin2903,C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1",pKaH1,7.43,,No details,,Uncertain,S82,,,Ergobasinin,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin2904,C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1",pKaH1,7.32,24,C=0.002,E3dg,Uncertain,C54,,,Ergometrinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2905,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1",pKaH1,6.73,24,C=0.002,E3dg,Uncertain,C54,,,Ergonovine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2905,C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1",pKaH1,6.8,22,C=0.002,"E, g",,R14,,,Ergonovine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2906,CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1",pKaH1,8.08,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Ethylmorphine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2907,CCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C29H43NO2/c1-6-30-16-17(2)13-27(32)28(30)19(4)22-9-10-23-24-8-7-20-14-21(31)11-12-29(20,5)26(24)15-25(23)18(22)3/h7,9-10,17,19,21,24,26-28,31-32H,6,8,11-16H2,1-5H3/t17-,19-,21-,24-,26-,27+,28-,29-/m0/s1",pKaH1,7.4,,No details,,Uncertain,U2,,,N-Ethylveratramine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2908,CC1CC(OC(=O)c2ccccc2)CC(C)(C)N1,"InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3",pKaH1,9.35,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,β-Eucaine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2909,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1",pKaH1,8.6,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Eucodal,['manual_inconsistent'],1,,perrin,,AH,, +perrin2910,C=C[C@@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@@]1(C(O)=Nc4ccccc41)[C@@H]32,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19+,20+/m0/s1",pKaH1,9.79,13,"C=0.005, as hydrochloride","E3a, quinh.",Uncertain,F26,,,Gelsemine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2911,COc1ccc2c(c1)[nH]c1c(C)nccc12,"InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3",pKaH1,7.61,20,,,,I17,,,Harmine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2912,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,"InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3",pKaH1,7.86,21,In phosphate buffers,O5,Uncertain,P20,,,Harmol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,21+1, +perrin2912,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,"InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3",pKa1,9.51,21,In glycine buffers,O5,Uncertain,P20,,,Harmol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,21+1, +perrin2913,C[C@H]1CCN2CCC[C@@H]12,"InChI=1S/C8H15N/c1-7-4-6-9-5-2-3-8(7)9/h7-8H,2-6H2,1H3/t7-,8-/m0/s1",pKaH1,11.4,27,C=0.02,E3dg,Approximate,A5,,,Heliotridane,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin2915,CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1",pKaH1,7.6,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Heroin,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2916,CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,"InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3",pKaH1,9.7,23,"C=0.005, as hydrobromide",O2,Uncertain,S16,,,Homatropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2917,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,"InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1",pKaH1,6.63,15,C=0.002 to 0.009,O2,Uncertain,K47,,,Hydrastine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2918,CN1CCc2cc3c(cc2C1O)OCO3,"InChI=1S/C11H13NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5,11,13H,2-3,6H2,1H3",pKaH1,11.58,15,C=0.01 to 0.04,O2,Uncertain,K47,,,Hydrastinine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2919,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.87,15,C=0.0025 to 0.005,O2,Uncertain,K47,,,Hydroquinine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2920,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2O)N(C)CC[C@@]341,"InChI=1S/C18H21NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3-6,10-11,14-15,17,20-21H,7-8H2,1-2H3/t10-,11-,14-,15?,17-,18-/m0/s1",pKaH1,7.12,not_stated,As hydrochloride,E3bg,Uncertain,R3,,,10-Hydroxycodeine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2921,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1",pKaH1,9.68,21,"2% solution, as sulphate",E3bg,Uncertain,B86,,,Hyoscyamine,['manual_inconsistent'],1,,perrin,,AH,21+2, +perrin2921,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1",pKaH1,9.65,,"2% solution, as sulphate",,,S16,,,Hyoscyamine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1",pKaH1,3.33,24,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1",pKa1,8.46,24,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1",pKaH1,3.5,38,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2922,CN1C[C@@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1",pKa1,8.4,38,C=0.002,E3dg,Uncertain,C54,,,Isolysergic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2923,CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10+/m0/s1",pKaH1,7.18,15,As hydrochloride,E3bh,Uncertain,M60,,,Isopilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2924,OC[C@H]1CCN2CCC[C@@H]12,"InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8+/m1/s1",pKaH1,10.83,25.5,C=0.02,E3dg,Approximate,A5,,,Isoretronecanol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin2925,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1",pKaH1,3.32,24,C=0.002,E3dg,Uncertain,C54,,,Lysergic acid,['manual_inconsistent'],1,,perrin,,AH,, +perrin2925,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1",pKa1,7.82,24,C=0.002,E3dg,Uncertain,C54,,,Lysergic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin2925,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1",pKaH1,3.33,38,C=0.002,E3dg,Uncertain,C54,,,Lysergic acid,['manual_inconsistent'],1,,perrin,,AH,, +perrin2925,CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1",pKa1,7.73,38,C=0.002,E3dg,Uncertain,C54,,,Lysergic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin2926,CNCC/C=C/c1cccnc1,"InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+",pKb,4.05,,No details of temp. or concn,"E, h",Uncertain,C53,,,Metanicotine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,B,, +perrin2928,CN1CCC[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/t11-,14-/m1/s1",pKaH1,8.87,24,C=0.002,E3dg,Uncertain,C54,,,6-Methyl ergoline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2929,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,8.07,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Morphine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2929,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKa1,9.85,15,C=0.004 to 0.009,O2,Uncertain,K47,,,Morphine,['manual_inconsistent'],1,,perrin,,A,, +perrin2929,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,8.03,20,"C=0.01 to 0.03, as hydrochloride",E3,,P16,,,Morphine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2929,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,8.21,25,κ<1.5,C1,Approximate,O1,,,Morphine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2930,c1cncc(C2=NCCC2)c1,"InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2",pKaH1,5.26,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Myosmine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,24+2, +perrin2932,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",pKaH1,6.37,15,C=0.0006 to 0.002,O2,Uncertain,K47,,,Narcotine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2932,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",pKaH1,4.38,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Narcotine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2932,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",pKaH1,5.86,24,Rate of inversion of sucrose,E3bh,Uncertain,M60,,,Narcotine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.02,25,"C=0.026, as dihydrochloride",E3bh,Approximate,V15,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.12,25,"C=0.026, as dihydrochloride",E3bh,Approximate,V15,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.97,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.04,25,"C=0.01, as dihydrobromide",E3dg,Uncertain,B14,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.13,0,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.55,0,C=0.5 to 1,E3bg,Uncertain,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.94,25,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.41,25,C=0.5 to 1,E3bg,Uncertain,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.65,40,C=0.05 to 0.1,E3bg,Approximate,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.22,40,C=0.5 to 1,E3bg,Uncertain,F28,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8.04,15,C=0.025 to 0.05,O2,Uncertain,K47,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.24,15,C=0.025 to 0.05,O2,Uncertain,K47,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKb,6.05,,No details,"E, h",Uncertain,C53,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,8,not_stated,C=0.008,E3bg,Uncertain,N29,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.66,26,"C=1.33, ""mixed"" constants",E3bh,Uncertain,L60,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,2.87,26,"C=1.33, ""mixed"" constants",E3bh,Uncertain,L60,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH1,7.84,,"C=1.33, ""mixed"" constants",,,S16,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2933,CN1CCC[C@H]1c1cccnc1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",pKaH2,3.04,,"C=1.33, ""mixed"" constants",,,S16,," Other measurements: B6, K48",Nicotine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2935,CN1CCCC1c1ccc[n+]([O-])c1,"InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3",pKaH1,5,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Nicotine oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+2, +perrin2936,Cn1cccc1-c1cccnc1,"InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3",pKaH1,4.76,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Nicotyrine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,24+2, +perrin2939,O=C(OC1C[C@@H]2CC[C@@H](C1)N2)[C@H](CO)c1ccccc1,"InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13-,15+/m0/s1",pKaH1,10.28,21,"2% solution, as oxalate",E3bg,Uncertain,B86,,,Norhyoscyamine,['manual_inconsistent'],1,,perrin,,AH,21+2, +perrin2940,c1cncc(-c2ccc[nH]2)c1,"InChI=1S/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H",pKaH1,4.35,24,pH-dependence of distribution between t-amyl alcohol and water,,Uncertain,B6,,,Nornicotyrine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,24+2, +perrin2942,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",pKaH1,6.4,25,C=1.5x10-5,O5,Approximate,B64,,,Papaverine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,25+1, +perrin2942,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",pKaH1,6.13,15,C=0.0006 to 0.003,O2,Uncertain,K47,,,Papaverine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2942,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",pKb,8,,C=0.0006 to 0.003,,,Z1,,,Papaverine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, +perrin2943,CC(=O)CC1CCCCN1,"InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3",pKaH1,9.45,15,C=0.007 to 0.01,O2,Uncertain,K47,,,Pelletierine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2944,CCCCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C32H49NO2/c1-6-7-8-15-33-19-20(2)16-30(35)31(33)22(4)25-11-12-26-27-10-9-23-17-24(34)13-14-32(23,5)29(27)18-28(26)21(25)3/h9,11-12,20,22,24,27,29-31,34-35H,6-8,10,13-19H2,1-5H3/t20-,22-,24-,27-,29-,30+,31-,32-/m0/s1",pKaH1,7.28,,No details,,Uncertain,U2,,,N-Pentylveratramine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2945,O=c1[nH]ccc2c1cnc1ccccc12,"InChI=1S/C12H8N2O/c15-12-10-7-14-11-4-2-1-3-9(11)8(10)5-6-13-12/h1-7H,(H,13,15)",pKaH1,4.01,18,In acetate buffers,O5,Uncertain,P20,,,Perlolidine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,18+1, +perrin2945,O=c1[nH]ccc2c1cnc1ccccc12,"InChI=1S/C12H8N2O/c15-12-10-7-14-11-4-2-1-3-9(11)8(10)5-6-13-12/h1-7H,(H,13,15)",pKa1,11.39,18,In glycine buffers,O5,Uncertain,P20,,,Perlolidine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,A,18+1, +perrin2946,COc1ccc(-[n+]2cc3c(=O)[nH]ccc3c3ccccc32)cc1OC,"InChI=1S/C20H16N2O3/c1-24-18-8-7-13(11-19(18)25-2)22-12-16-14(9-10-21-20(16)23)15-5-3-4-6-17(15)22/h3-12H,1-2H3/p+1",pKaH1,8.54,18,,,,M39,,,Perloline,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,18+3, +perrin2947,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1",pKaH1,8.08,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Physostigmine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2947,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1",pKaH2,1.96,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Physostigmine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH1,6.87,30,I=0.07,E3bg,Approximate,C51,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH1,7.05,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH2,1.63,15,C=0.006 to 0.04,O2,Uncertain,K47,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2949,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH1,7.4,18,As hydrochloride,E3dg,Uncertain,M60,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2950,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",pKaH1,1.42,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Piperine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2950,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",pKaH1,1.98,15,Rate of inversion of sucrose,O2,Uncertain,K47,,,Piperine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2951,OCC1CCN2CCC(O)C12,"InChI=1S/C8H15NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h6-8,10-11H,1-5H2",pKaH1,10.2,24,C=0.02,E3dg,Approximate,A5,,,Platynecine,"['cirpy_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2952,CCCN1C[C@@H](C)C[C@@H](O)[C@@H]1[C@@H](C)c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C30H45NO2/c1-6-13-31-17-18(2)14-28(33)29(31)20(4)23-9-10-24-25-8-7-21-15-22(32)11-12-30(21,5)27(25)16-26(24)19(23)3/h7,9-10,18,20,22,25,27-29,32-33H,6,8,11-17H2,1-5H3/t18-,20-,22-,25-,27-,28+,29-,30-/m0/s1",pKaH1,7.2,,No details,,Uncertain,U2,,,N-Propylveratramine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2953,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3,"InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3",pKb,8.01,not_stated,Chromatography on buffered paper,,Uncertain,D20,,,Protopine,['manual_inconsistent'],1,,perrin,,B,, +perrin2954,CN1C2CCC1[C@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1",pKaH1,9.7,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,Pseudoecgonine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2955,COC(=O)C12CCC(CC(O)C1)N2C,"InChI=1S/C10H17NO3/c1-11-7-3-4-10(11,9(13)14-2)6-8(12)5-7/h7-8,12H,3-6H2,1-2H3",pKaH1,8.15,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,Pseudoecgonine methyl ester,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin2956,CN1[C@@H]2CC[C@H]1C[C@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-",pKaH1,9.86,25,I=0.0006,E3d,Approximate,G7,,,Pseudotropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2956,CN1[C@@H]2CC[C@H]1C[C@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-",pKaH1,10.26,25,C=0.05,E3d,Approximate,S56,,,Pseudotropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2956,CN1[C@@H]2CC[C@H]1C[C@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-",pKaH1,10.4,15,C=0.03 to 0.04,O2,Uncertain,K47,,,Pseudotropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2957,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKaH1,8.77,15,C=0.006 to 0.01,O2,Uncertain,K47,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2957,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKaH2,4.2,15,C=0.006 to 0.01,O2,Uncertain,K47,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2957,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKaH2,4.12,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.34,20,I=0.002,E3b,Approximate,C30,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.21,20,"I=0.02, ""mixed"" constant",E3b,Uncertain,C30,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.4,30,"I=0.1, ""mixed"" constants",E3bg,Uncertain,I6,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.32,30,"I=0.1, ""mixed"" constants",E3bg,Approximate,I6,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.33,30,"I=0.1, ""mixed"" constant",O5,Approximate,I6,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.23,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.5,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH(unknown),5.29,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH1,8.52,25,"C=0.001, as hydrochloride",E3bg,Approximate,B130,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKaH2,4.13,25,"C=0.001, as hydrochloride",E3bg,Approximate,B130,,,Quinine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2958,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",pKb2,9.4,not_stated,"C=3x10-4, pH-dependence of fluorescence intensity",,Uncertain,E19,,,Quinine,['manual_inconsistent'],1,,perrin,,B,, +perrin2959,C[C@H]1CCN2CC[C@@H](O)[C@@H]12,"InChI=1S/C8H15NO/c1-6-2-4-9-5-3-7(10)8(6)9/h6-8,10H,2-5H2,1H3/t6-,7+,8+/m0/s1",pKaH1,10.88,24.5,C=0.02,E3dg,Approximate,A5,,,Retronecanol,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin2960,OCC1=CCN2CC[C@@H](O)[C@@H]12,"InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1",pKaH1,8.88,26,C=0.02,E3dg,Approximate,A5,,,Retronecine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2961,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",pKaH1,7.55,not_stated,As hydrobromide,E3dg,Uncertain,G6,,,Scopolamine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2961,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",pKaH1,8.15,20,"C=0.01 to 0.03, as hydrobromide",E3,,P16,,,Scopolamine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2961,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",pKaH1,7.62,21,"2% solution, as hydrobromide",E3bg,Uncertain,B86,,,Scopolamine,['manual_inconsistent'],1,,perrin,,AH,21+2, +perrin2961,CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1",pKaH1,7.55,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Scopolamine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2962,CN1[C@H]2C[C@H]3C[C@H]1[C@H](O3)[C@H]2O,"InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6-,7-,8-/m0/s1",pKaH1,8.2,not_stated,As nitrate,E3dg,Uncertain,G6,,,Scopoline,['manual_inconsistent'],1,,perrin,,AH,, +perrin2963,c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5,"InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2",pKaH1,10.6,18,As hydrochloride,E3b,Uncertain,P48,,,Sempervirine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2964,C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,"InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1",pKaH1,7.54,15,C=0.0005 to 0.001,O2,Uncertain,K47,,,Solanine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2965,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1",pKaH1,11.96,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Sparteine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2965,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1",pKaH2,4.8,15,C=0.003 to 0.01,O2,Uncertain,K47,,,Sparteine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2966,CCC(C)(CN(C)C)OC(=O)c1ccccc1,"InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3",pKaH1,7.9,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Stovaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2967,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1",pKaH1,8.26,25,C=10-4 to 10-5,E3bg,Approximate,E35,,,Strychnine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2967,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1",pKaH1,8.2,15,C=0.002 to 0.02,O2,Uncertain,K47,,,Strychnine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2967,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1",pKaH2,2.5,15,C=0.002 to 0.02,O2,Uncertain,K47,,,Strychnine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2970,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,"InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1",pKaH1,10.55,not_stated,As nitrate,E3b,Uncertain,S21,,,Tetrahydroserpentine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2971,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,"InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1",pKaH1,8.15,15,C=0.003 to 0.005,O2,Uncertain,K47,,,Thebaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKaH1,1.08,55,Rate of inversion of sucrose,Cat,Uncertain,A73,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKaH1,<1,25,Rate of inversion of sucrose,O5,Uncertain,T16,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,10,25,Rate of inversion of sucrose,O5,Uncertain,T16,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2972,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,9.9,18,Rate of inversion of sucrose,E3bh,Uncertain,O3,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,18+0.5, +perrin2973,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKaH1,<1,25,,O5,Uncertain,T16,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2973,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.6,25,,O5,Uncertain,T16,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2973,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.6,18,,E3bh,Uncertain,O3,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,18+0.5, +perrin2974,CC(C)=CCn1cnc2ncnc(N)c21,"InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-10-8(15)9(11)12-5-13-10/h3,5-6H,4H2,1-2H3,(H2,11,12,13)",pKaH1,6,,"No details +Some pKs of substituted triacanthines in 50% dimethyl formamide are also given",O,Uncertain,L18,,,Triacanthine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2975,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1ccccc1)C2,"InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?",pKaH1,9.88,15,C=0.005 to 0.01,O2,Uncertain,K47,,,Tropacocaine,['manual_inconsistent'],1,,perrin,,AH,, +perrin2976,CN1[C@@H]2CC[C@H]1C[C@@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+",pKaH1,10.33,25,I=0.0007,E3d,Approximate,G7,,,Tropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2976,CN1[C@@H]2CC[C@H]1C[C@@H](O)C2,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+",pKaH1,11.02,25,C=0.05,E3d,Uncertain,S56,,,Tropine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,, +perrin2977,Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,"InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1",pKaH1,7.49,,No details,,Uncertain,U2,,,Veratramine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2978,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",pKaH1,7.45,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Yohimbine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2978,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",pKaH2,3,23,"C=0.005, as hydrochloride",O2,Uncertain,S16,,,Yohimbine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.345,25,(c),E1a,Reliable,B25,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.87,25,(c),E1a,Reliable,B25,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.35,20,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.006,20,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.34,25,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.87,25,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.332,30,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.74,30,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.327,35,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.615,35,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.324,40,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.494,40,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.322,45,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.378,45,"(m), I=0.006 to 0.09 (K1), 0.01 to 0.15 (K2)",E1a,Reliable,N27,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.426,1,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.586,1,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.383,12.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.225,12.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.348,25,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.866,25,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.33,37.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.548,37.5,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.332,50,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.256,50,"(m), I=0.01 to 0.1 (K1), 0.02 to 0.08 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.4,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.75,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.27,0,C=0.018,E3dh,Approximate,B90,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.51,0,C=0.018,E3dh,Approximate,B90,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.29,20,C=0.018,E3dh,Approximate,B90,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.87,20,C=0.018,E3dh,Approximate,B90,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.19,20,C=0.01,E3bg,Uncertain,A12,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10,20,C=0.01,E3bg,Approximate,A12,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.86,25.15,Corrected from I=0.15(KNO3),E3bg,Approximate,T3,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.24,25,"I=0.11 (mainly NaClO4), concentration constant, -logf+/- taken=0.10, C=0.05",O4,Approximate,H67,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin2979,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.73,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: C10, C61",Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,,D2O +perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.3,25,"LL=DD configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.14,25,"LL=DD configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.12,25,"LD configuration +The same values are reported at 25 deg. C and I=0.15(KNO3): see ref. L42",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,25 (assumed), +perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.3,25,"LD configuration +The same values are reported at 25 deg. C and I=0.15(KNO3): see ref. L42",E3bg,Approximate,E22,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,25 (assumed), +perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.17,,No details,,,S47,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.42,,No details,,,S47,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.221,20,"C=0.06, I=0.1(NaCl), “mixed” constants",E3bh,Approximate,T9,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.337,20,"C=0.06, I=0.1(NaCl), “mixed” constants",E3bh,Approximate,T9,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2980,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.55,25,C=0.02,E3bg,Approximate,P19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.39,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.03,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.37,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.05,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.31,25,LDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.13,25,LDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.37,25,DLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.06,25,DLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKaH1,3.39,25,DDD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2981,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",pKa1,8.06,25,DDD configuration,E3bg,Approximate,E22,,,"alanine, alanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKaH1,3.42,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKa1,7.94,25,"LLLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKaH1,3.24,25,LLDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKa1,7.93,25,LLDL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKaH1,3.22,25,LDLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKa1,7.99,25,LDLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKaH1,3.42,25,DLLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2982,C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H22N4O5/c1-5(13)9(17)14-6(2)10(18)15-7(3)11(19)16-8(4)12(20)21/h5-8H,13H2,1-4H3,(H,14,17)(H,15,18)(H,16,19)(H,20,21)/t5-,6-,7-,8-/m0/s1",pKa1,7.99,25,DLLL configuration,E3bg,Approximate,E22,,,"alanine, alanylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH2,3.15,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH1,7.65,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKa1,10.3,25,"LLL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH2,3.29,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH1,7.84,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKa1,10.49,25,LLD configuration,E3bg,Approximate,E22,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH1,8.23,25,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKa1,10.81,25,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKaH1,7.98,35,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2983,C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C12H24N4O4/c1-7(14)10(17)16-9(5-3-4-6-13)11(18)15-8(2)12(19)20/h7-9H,3-6,13-14H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t7-,8-,9-/m0/s1",pKa1,10.5,35,"I=2 (KBr), ""mixed"" constant",E3bg,Uncertain,G60,,,"alanine, alanyllysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2987,CCN[C@@H](C)C(=O)O,"InChI=1S/C5H11NO2/c1-3-6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.22,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2987,CCN[C@@H](C)C(=O)O,"InChI=1S/C5H11NO2/c1-3-6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,10.22,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1364,5,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.14,10,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1424,15,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.146,20,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1532,25,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1613,30,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1706,35,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.1792,40,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.191,45,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.203,50,(m) I=0.005 to 0.0510,E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.23,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.97,0,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.01,0,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.01,20,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.4,20,C=0.018,E3dh,Approximate,B90,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.15,,No details,,,S47,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.25,,No details,,,S47,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.34,25,"I=0.1(NaCl), ""mixed"" constant",E3bg,Approximate,B63,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.19,25,"I=0.1(NaCl), ""mixed"" constant",E3bg,Approximate,B63,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2988,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.21,25,C=0.02,E3bg,Approximate,P19,,,"alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,"InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",pKaH1,3.38,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,"InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",pKa1,8.1,25,"LL configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,"InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",pKaH1,3.3,25,LD configuration,E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed), +perrin2989,C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O,"InChI=1S/C8H15N3O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",pKa1,8.17,25,LD configuration,E3bg,Approximate,E22,,,"alanine, glycylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin2990,C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,"InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1",pKaH2,3.22,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2990,C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,"InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1",pKaH1,7.62,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2990,C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O,"InChI=1S/C9H19N3O3/c1-6(9(14)15)12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1",pKa1,10.7,25,"LL configuration, C I=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,"alanine, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2992,CN[C@@H](C)C(=O)O,"InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1",pKaH1,2.22,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin2992,CN[C@@H](C)C(=O)O,"InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1",pKa1,10.19,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin2993,CCCN[C@@H](C)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4-7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.21,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2993,CCCN[C@@H](C)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4-7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,10.19,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"alanine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2994,N[C@@H](Cc1ccccn1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1",pKaH2,1.37,23,"C=0.013 to 0.04, ""mixed"" constants",E3bg,Uncertain,N26,,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2994,N[C@@H](Cc1ccccn1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1",pKaH1,4.02,23,"C=0.013 to 0.04, ""mixed"" constants",E3bg,Uncertain,N26,,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2994,N[C@@H](Cc1ccccn1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-3-1-2-4-10-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1",pKa1,9.22,23,"C=0.013 to 0.04, ""mixed"" constants",E3bg,Uncertain,N26,,,"alanine, β-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2995,N[C@@H](Cc1cccnc1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1",pKaH2,1.77,23,"C=0.03 to 0.01, ""mixed"" constant",E3bg,Uncertain,N26,,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2995,N[C@@H](Cc1cccnc1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1",pKaH1,4.64,23,"C=0.03 to 0.01, ""mixed"" constant",E3bg,Uncertain,N26,,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2995,N[C@@H](Cc1cccnc1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m0/s1",pKa1,9.1,23,"C=0.03 to 0.01, ""mixed"" constant",E3bg,Uncertain,N26,,,"alanine, β-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin2996,N[C@@H](Cc1ccncc1)C(=O)O,"InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1",pKaH1,4.85,23,Insufficient details,E3bg,Uncertain,N26,,,"alanine, β-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin2997,CCOC(=O)[C@H](C)N,"InChI=1S/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,7.74,25,"C=0.024, as hydrochloride",E3bh,Approximate,E5,,,α-Alanine ethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2997,CCOC(=O)[C@H](C)N,"InChI=1S/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,7.8,,"C=0.024, as hydrochloride",,,C43,,,α-Alanine ethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.178,1,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.774,1,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.138,12.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.432,12.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.108,25,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.096,25,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.09,37.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,8.796,37.5,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.086,50,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,8.52,50,"(m) I=0.02 to 0.03 (K1), 0.015 to 0.045 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.11,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin2998,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.01,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin2999,CO[C@@H](C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m0/s1",pKaH1,1.92,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,"allothreonine, O-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin2999,CO[C@@H](C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m0/s1",pKa1,8.9,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,,,"allothreonine, O-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3000,NCC(=O)CC(=O)O,"InChI=1S/C4H7NO3/c5-2-3(6)1-4(7)8/h1-2,5H2,(H,7,8)",pKaH1,2.9,24,"As hydrochloride, ""mixed"" constants",E3bg,Uncertain,N15,,,γ-Aminoacetoacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3000,NCC(=O)CC(=O)O,"InChI=1S/C4H7NO3/c5-2-3(6)1-4(7)8/h1-2,5H2,(H,7,8)",pKa1,8.3,24,"As hydrochloride, ""mixed"" constants",E3bg,Uncertain,N15,,,γ-Aminoacetoacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.087,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.804,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.108,25,"I=0.1 (KCl), concentration constants",E,,L63,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.946,25,"I=0.1 (KCl), concentration constants",E,,L63,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.05,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.95,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.14,not_stated,"C=0.02, I=0.003 to 2(NaCl)",O5,Uncertain,L53,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3001,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.8,not_stated,"C=0.02, I=0.003 to 2(NaCl)",O5,Uncertain,L53,," Other measurements: B62, H3, V1",2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3002,CN(C)c1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKaH1,1.4,25,C=0.04,E3bh,Uncertain,E8,,,"2-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3002,CN(C)c1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKa1,8.49,25,C=0.04,E3bh,Approximate,E8,,,"2-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), +perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKa1,5.192,20,C=0.001,E3bg,Approximate,P22,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKa2,10.118,20,C=0.001,E3bg,Approximate,P22,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKaH1,~2.5,20,C=0.001,E3bg,Uncertain,S49,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKa1,5.19,20,C=0.001,E3bg,Approximate,S49,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3003,Nc1c(O)cccc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",pKa2,10.1,20,C=0.001,E3bg,Approximate,S49,,,"2-Aminobenzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3004,CNc1ccccc1C(=O)O,"InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKaH1,1.97,25,,Cat,Uncertain,C57,,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3004,CNc1ccccc1C(=O)O,"InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKa1,5.34,25,,C1,Uncertain,C57,,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3005,NNC(=O)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH2,1.85,25,Insufficient detail,E3b,Uncertain,C4,,,2-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3005,NNC(=O)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH1,3.47,25,Insufficient detail,E3b,Uncertain,C4,,,2-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3005,NNC(=O)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKa1,12.8,25,Insufficient detail,E3b,Uncertain,C4,,,2-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.94,25,m=0.03,E3bh,Approximate,C40,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.72,25,m=0.03,E3bh,Approximate,C40,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.08,25,"C=8x10-4, I=0.016",O5,Approximate,B145,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.77,25,"C=8x10-4, I=0.016",O5,Approximate,B145,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.07,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.73,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.124,25,"C=0.02, I=0.003 to 2(NaCl)",E,,L63,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.744,25,"C=0.02, I=0.003 to 2(NaCl)",E,,L63,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.168,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3006,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.631,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: H3, V1",3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3007,CN(C)c1cccc(C(=O)O)c1,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKaH1,3.29,25,,Cat,Uncertain,C57,,,"3-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3007,CN(C)c1cccc(C(=O)O)c1,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKa1,5.1,25,,C1,Uncertain,C57,,,"3-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3008,CNc1cccc(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKaH1,3.08,25,,Cat,Uncertain,C57,,,"3-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3008,CNc1cccc(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKa1,5.1,25,,C1,Uncertain,C57,,,"3-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3009,NNC(=O)c1cccc(N)c1,"InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH2,2.57,25,Insufficient detail,E3b,Uncertain,C4,,,3-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3009,NNC(=O)c1cccc(N)c1,"InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH1,3.75,25,Insufficient detail,E3b,Uncertain,C4,,,3-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3009,NNC(=O)c1cccc(N)c1,"InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKa1,12.45,25,Insufficient detail,E3b,Uncertain,C4,,,3-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.501,25,"I=0.005 to 0.03 (K1), 0.01 to 0.06 (K2)",E1cg,Reliable,D31,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.874,25,"I=0.005 to 0.03 (K1), 0.01 to 0.06 (K2)",E1cg,Reliable,D31,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.45,25,C=8x10-5,O1,Approximate,R23,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.85,25,C=8x10-5,O1,Approximate,R23,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.504,26,C=7x10-5,O6,Approximate,K40,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,26+1, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.6,20,C=0.025,E3bg,Approximate,A36,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.88,20,C=0.025,E3bg,Approximate,A36,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.537,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.699,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.413,25,"I=0.1 (KCl), concentration constants",E,,L63,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.853,25,"I=0.1 (KCl), concentration constants",E,,L63,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.38,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.89,25,"C=0.02, I=0.003 to 2(NaCl)","E3bg, R4",Approximate,K23,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.74,70,"I=0.1, ""mixed"" constant",E1cg,Approximate,W34,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3010,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.72,85,"I=0.1, ""mixed"" constant",E1cg,Approximate,W34,," Other measurements: B47, F6, H3, L53, P56, V1",4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3011,CN(C)c1ccc(C(=O)O)cc1,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKaH1,2.51,25,,Cat.,Uncertain,J13,,,"4-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3011,CN(C)c1ccc(C(=O)O)cc1,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKa1,5.03,25,,C1,Uncertain,J13,,,"4-Aminobenzoic acid, N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3012,CNc1ccc(C(=O)O)cc1,"InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKaH1,2.22,25,,Cat.,Uncertain,J13,,,"4-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3012,CNc1ccc(C(=O)O)cc1,"InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKa1,5.04,25,,C1,Uncertain,J13,,,"4-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3013,NNC(=O)c1ccc(N)cc1,"InChI=1S/C7H9N3O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKaH1,2.05,25,Insufficient detail,E3b,Uncertain,C4,,,4-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3013,NNC(=O)c1ccc(N)cc1,"InChI=1S/C7H9N3O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",pKa1,3.56,25,Insufficient detail,E3b,Uncertain,C4,,,4-Aminobenzoic acid hydrazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3014,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKaH1,2.55,,"C=0.1, “mixed” constants",E3bg,Uncertain,"C22, R37",,,4-Aminobutylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3014,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKa1,7.55,,"C=0.1, “mixed” constants",E3bg,Uncertain,"C22, R37",,,4-Aminobutylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3014,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKa2,10.9,,"C=0.1, “mixed” constants",E3bg,Uncertain,"C22, R37",,,4-Aminobutylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3015,NCCCCS(=O)(=O)O,"InChI=1S/C4H11NO3S/c5-3-1-2-4-9(6,7)8/h1-5H2,(H,6,7,8)",pKaH1,10.65,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,4-Aminobutylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.334,1,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,10.53,1,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.31,12.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,10.18,12.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.286,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.83,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.288,37.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.518,37.5,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.297,50,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.234,50,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.55,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",,,C61,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.6,25,"(m), I=0.01 to 0.1 (K1), 0.015 to 0.09 (K2)",,,C61,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.27,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3016,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.68,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,, For calculation of thermodynamic quantities from these results see ref. C45,2-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3020,NC(CC(F)(F)F)C(=O)O,"InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)",pKaH1,1.6,25,I=0.05,E1cg,Uncertain,W5,,,"2-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3020,NC(CC(F)(F)F)C(=O)O,"InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)",pKa1,8.171,25,I=0.05,E1cg,Reliable,W5,,,"2-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin3021,CCOC(=O)C(N)CC,"InChI=1S/C6H13NO2/c1-3-5(7)6(8)9-4-2/h5H,3-4,7H2,1-2H3",pKaH1,7.48 to 7.70,25,"C=0.018 to 0.076, as hydrochloride",E3bh,Uncertain,E5,,,2-Amino-n-butyric acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3022,NC(CC(=O)O)C(F)(F)F,"InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)",pKaH1,2.76,25,I=0.05,E1cg,Approximate,W5,,,"3-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3022,NC(CC(=O)O)C(F)(F)F,"InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)",pKa1,5.831,25,I=0.05,E1cg,Approximate,W5,,,"3-Aminobutyric acid, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0571,10,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,11.026,10,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0459,15,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.8634,15,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.038,20,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.7057,20,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0312,25,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.5557,25,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0266,30,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.4091,30,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0251,35,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.2694,35,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0272,40,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.1336,40,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.0293,45,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3023,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.0025,45,(m) I=0.01 to 0.05,E1a,Reliable,K28,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3024,CCOC(=O)CCCN,"InChI=1S/C6H13NO2/c1-2-9-6(8)4-3-5-7/h2-5,7H2,1H3",pKaH1,9.71,25,,E3ah,Approximate,N19,,,4-Amino-n-butyric acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3025,NCCOP(=O)(O)OCC(N)C(=O)O,"InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)",pKaH1,~2,20,,E3bg,Uncertain,B39,,,2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3025,NCCOP(=O)(O)OCC(N)C(=O)O,"InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)",pKa1,8.8,20,,E3bg,Uncertain,B39,,,2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3025,NCCOP(=O)(O)OCC(N)C(=O)O,"InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)",pKa2,10,20,,E3bg,Uncertain,B39,,,2-Amino-2-carboxyethyl 2-aminoethyl hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3026,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKaH1,~2.6,,C=0.1,E3bg,Uncertain,"C22, R37",,,10-Aminodecylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3026,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKa1,8,,C=0.1,E3bg,Uncertain,"C22, R37",,,10-Aminodecylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3026,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKa2,11.25,,C=0.1,E3bg,Uncertain,"C22, R37",,,10-Aminodecylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3027,NCCCCCCCCCCS(=O)(=O)O,"InChI=1S/C10H23NO3S/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H,12,13,14)",pKaH1,11.35,not_stated,I approx. 0.001,E3bg,Uncertain,R36,,,10-Aminodecylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3028,CCC(N)CCCCCCCCC(=O)O,"InChI=1S/C12H25NO2/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h11H,2-10,13H2,1H3,(H,14,15)",pKaH1,4.648,25,"C=0.005 to 0.006, I=0.005 to 0.2","E3ah, D3, R4",Reliable,N19,,,10-Amino-n-dodecanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3029,NCC(O)S(=O)(=O)O,"InChI=1S/C2H7NO4S/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H,5,6,7)",pKaH1,9.175,25,I=0.014,E3bg,Approximate,D6,,,2-Aminoethanol 1-sulphonic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.452,10,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.3161,15,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.1855,20,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.0614,25,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.9402,30,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.8236,35,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.7121,40,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.6042,45,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.4993,50,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Reliable,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKaH1,-0.33,25,"(m), m=0.02 to 0.05, I=0.02 to 0.05",E1a,Uncertain,K27,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.95,25,I=0.014,E3bg,Approximate,D6,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKaH1,1.5,20,C=0.01,E3bg,Uncertain,A12,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.11,20,C=0.01,E3bg,Approximate,A12,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKaH1,1.5,25,"C=0.1, ""mixed"" constants",E3bh,Very uncertain,A65,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,8.74,25,"C=0.1, ""mixed"" constants",E3bh,Uncertain,A65,," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.924,0,"C=0.1, ""mixed"" constants",,,D8,Thermodynamic quantities are derived from the results," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3031,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.182,25,"C=0.1, ""mixed"" constants",,,D8,Thermodynamic quantities are derived from the results," Other measurements: J22, R36",2-Aminoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.42,1,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,11.666,1,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.387,12.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,11.244,12.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.373,25,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.804,25,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.384,37.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.406,37.5,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.41,50,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.036,50,(m) I=0.02 to 0.05,E1a,Reliable,S57,, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,4.37,25.1,C=0.04,E3bh,Approximate,E5,Thermodynamic quantities are derived from the results, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3032,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa1,10.81,25.1,C=0.04,E3bh,Approximate,E5,Thermodynamic quantities are derived from the results, Other measurement: C10,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3033,CCOC(=O)CCCCCN,"InChI=1S/C8H17NO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7,9H2,1H3",pKaH1,10.3,25.1,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,6-Aminohexanoic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3034,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKaH1,3.54,20,"I=0.25(KCl), “mixed” constants",E3bg,Approximate,Z5,,,"1-Amino-8-hydroxynaphthalene-3,6-disulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3034,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKa1,8.55,20,"I=0.25(KCl), “mixed” constants",E3bg,Approximate,Z5,,,"1-Amino-8-hydroxynaphthalene-3,6-disulphonic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.419,1,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.96,1,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.38,12.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.58,12.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.357,25,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.205,25,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.351,37.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,9.872,37.5,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.356,50,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3035,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,9.561,50,"(m) I=0.009 to 0.08 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,2-Aminoisobutyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3037,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKaH1,2.35,,"C=0.1, ""mixed"" constants",E3bg,Uncertain,R37,,,Aminomethylphosphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3037,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKa1,5.9,,"C=0.1, ""mixed"" constants",E3bg,Uncertain,R37,,,Aminomethylphosphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3037,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKa2,10.8,,"C=0.1, ""mixed"" constants",E3bg,Uncertain,R37,,,Aminomethylphosphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3038,NCS(=O)(=O)O,"InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)",pKaH1,5.75,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,Aminomethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3039,Nc1c(S(=O)(=O)O)ccc2ccccc12,"InChI=1S/C10H9NO3S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,1.71,25,Concn. and ionic strength not stated,E3bg,Uncertain,B141,,,1-Aminonaphthalene-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3040,Nc1cc(S(=O)(=O)O)cc2ccccc12,"InChI=1S/C10H9NO3S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6H,11H2,(H,12,13,14)",pKaH1,3.2,25,,E3bg,Uncertain,B141,," Using equilibrated, saturated, solutions",1-Aminonaphthalene-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3041,Nc1ccc(S(=O)(=O)O)c2ccccc12,"InChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)",pKaH1,2.81,25,,E3bg,Uncertain,B141,," Using equilibrated, saturated, solutions",1-Aminonaphthalene-4-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3042,Nc1cccc2c(S(=O)(=O)O)cccc12,"InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.69,25,,E3bg,Uncertain,B141,," Using equilibrated, saturated, solutions",1-Aminonaphthalene-5-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3043,Nc1cccc2cc(S(=O)(=O)O)ccc12,"InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)",pKaH1,3.8,25,,E3bg,Uncertain,B141,," Using equilibrated, saturated, solutions",1-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3044,Nc1cccc2ccc(S(=O)(=O)O)cc12,"InChI=1S/C10H9NO3S/c11-10-3-1-2-7-4-5-8(6-9(7)10)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.66,25,Concn. and ionic strength,E3bg,Uncertain,B141,,,1-Aminonaphthalene-7-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3045,Nc1cccc2cccc(S(=O)(=O)O)c12,"InChI=1S/C10H9NO3S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,5.03,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,1-Aminonaphthalene-8-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3046,Nc1ccc2ccccc2c1S(=O)(=O)O,"InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,2.35,25,Concn. and ionic strength,E3bg,Uncertain,B141,,,2-Aminonaphthalene-1-sulphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3047,Nc1cc(S(=O)(=O)O)c2ccccc2c1,"InChI=1S/C10H9NO3S/c11-8-5-7-3-1-2-4-9(7)10(6-8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.7,25,Concn. and ionic strength,E3bg,Uncertain,B141,,,2-Aminonaphthalene-4-sulphonicacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3048,Nc1ccc2c(S(=O)(=O)O)cccc2c1,"InChI=1S/C10H9NO3S/c11-8-4-5-9-7(6-8)2-1-3-10(9)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.96,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-5-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3049,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,"InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)",pKaH1,3.74,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3049,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,"InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)",pKaH1,3.79,20,"I=0.25 (KCl), ""mixed"" constants",E3bg,Approximate,Z5,,,2-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3049,Nc1ccc2cc(S(=O)(=O)O)ccc2c1,"InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)",pKa1,8.94,20,"I=0.25 (KCl), ""mixed"" constants",E3bg,Approximate,Z5,,,2-Aminonaphthalene-6-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3050,Nc1ccc2ccc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H9NO3S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/h1-6H,11H2,(H,12,13,14)",pKaH1,3.95,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-7-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3051,Nc1ccc2cccc(S(=O)(=O)O)c2c1,"InChI=1S/C10H9NO3S/c11-8-5-4-7-2-1-3-10(9(7)6-8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",pKaH1,3.89,25,"Using equilibrated, saturated, solutions",E3bg,Uncertain,B141,,,2-Aminonaphthalene-8-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3052,Nc1cc(C(=O)O)c2ccccc2c1,"InChI=1S/C11H9NO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,12H2,(H,13,14)",pKaH1,2.61,25,"C=3x10-4, I=0.016",O5,Approximate,B145,,,3-Amino-1-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3052,Nc1cc(C(=O)O)c2ccccc2c1,"InChI=1S/C11H9NO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,12H2,(H,13,14)",pKa1,4.39,25,"C=3x10-4, I=0.016",O5,Approximate,B145,,,3-Amino-1-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3053,Nc1cc(C(=O)O)cc2ccccc12,"InChI=1S/C11H9NO2/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6H,12H2,(H,13,14)",pKaH1,2.89,25,"C=9x10-5, I=0.016",O5,Approximate,B145,,,4-Amino-2-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3053,Nc1cc(C(=O)O)cc2ccccc12,"InChI=1S/C11H9NO2/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6H,12H2,(H,13,14)",pKa1,4.46,25,"C=9x10-5, I=0.016",O5,Approximate,B145,,,4-Amino-2-naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3054,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKaH1,5.82,22,Insufficient details,E,Uncertain,L9,, The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given,α-Amino-β-oxoadipic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3054,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKa1,10.4,22,Insufficient details,E,Uncertain,L9,, The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given,α-Amino-β-oxoadipic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3054,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKaH1,5.82,22,Insufficient details,O,Uncertain,L9,, The pKs of alpha-benzylhydrogen- and alpha-(substituted) acetamido- derivatives are also given,α-Amino-β-oxoadipic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22 (assumed), +perrin3055,CC(N)CCC(=O)O,"InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",pKaH1,3.97,25,C=0.04,E3bh,Approximate,S12,,,4-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3055,CC(N)CCC(=O)O,"InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",pKa1,10.46,25,C=0.04,E3bh,Approximate,S12,,,4-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.27,25,"(c) C=0.005 to 0.008, I=0.008 to C=0.5","E3ah, D3, R4",Reliable,N19,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.766,25,"(c) C=0.005 to 0.008, I=0.008 to C=0.5","E3ah, D3, R4",Reliable,N19,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.15,25,C=0.04,E3bh,Approximate,S12,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.75,25,C=0.04,E3bh,Approximate,S12,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.02,25,C=0.04,,,D8,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3056,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.4,25,C=0.04,,,D8,,,5-Aminopentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3057,CCOC(=O)CCCCN,"InChI=1S/C7H15NO2/c1-2-10-7(9)5-3-4-6-8/h2-6,8H2,1H3",pKaH1,10.151,25,,E3ah,Approximate,N19,,,5-Aminopentanoic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3058,NCCCCCOP(=O)(O)O,"InChI=1S/C5H14NO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H2,7,8,9)",pKaH1,2.6,,C=0.1,E3bg,Uncertain,"C22, R37",,,5-Aminopentylphosphoricacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3058,NCCCCCOP(=O)(O)O,"InChI=1S/C5H14NO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H2,7,8,9)",pKa1,7.6,,C=0.1,E3bg,Uncertain,"C22, R37",,,5-Aminopentylphosphoricacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3058,NCCCCCOP(=O)(O)O,"InChI=1S/C5H14NO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-6H2,(H2,7,8,9)",pKa2,11,,C=0.1,E3bg,Uncertain,"C22, R37",,,5-Aminopentylphosphoricacid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3059,NCCCCCS(=O)(=O)O,"InChI=1S/C5H13NO3S/c6-4-2-1-3-5-10(7,8)9/h1-6H2,(H,7,8,9)",pKaH1,10.95,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,5-Aminopentylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3060,Nc1ccc(CC(=O)O)cc1,"InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)",pKaH1,3.6,20,C=0.025,E3bg,Approximate,A36,,,4-Aminophenylacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3060,Nc1ccc(CC(=O)O)cc1,"InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)",pKa1,5.26,20,C=0.025,E3bg,Approximate,A36,,,4-Aminophenylacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3061,Nc1ccccc1[As](=O)(O)O,"InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKaH1,~2,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,2-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3061,Nc1ccccc1[As](=O)(O)O,"InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa1,3.77,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,2-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3061,Nc1ccccc1[As](=O)(O)O,"InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa2,8.66,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,2-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3062,Nc1cccc([As](=O)(O)O)c1,"InChI=1S/C6H8AsNO3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKaH1,~2,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,3-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3062,Nc1cccc([As](=O)(O)O)c1,"InChI=1S/C6H8AsNO3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa1,4.02,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,3-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3062,Nc1cccc([As](=O)(O)O)c1,"InChI=1S/C6H8AsNO3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa2,8.92,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,3-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3063,Nc1ccc([As](=O)(O)O)cc1,"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKaH1,~2,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3063,Nc1ccc([As](=O)(O)O)cc1,"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa1,4.02,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3063,Nc1ccc([As](=O)(O)O)cc1,"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa2,8.62,22,"C=0.02, ""mixed"" constants",E3bg,Uncertain,P54,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3063,Nc1ccc([As](=O)(O)O)cc1,"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",pKa1,4.36,,C=0.005,"E, quinh.",Uncertain,B101,,,4-Aminophenylarsonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3064,Nc1ccccc1OB(O)O,"InChI=1S/C6H8BNO3/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,9-10H,8H2",pKaH1,4.53,25,m=0.005 to 0.01,E3bg,Uncertain,C40,,,2-Aminophenylboric acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3064,Nc1ccccc1OB(O)O,"InChI=1S/C6H8BNO3/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4,9-10H,8H2",pKa1,9.31,25,m=0.01 to 0.02,E3bh,Approximate,C40,,,2-Aminophenylboric acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3065,Nc1cccc(OB(O)O)c1,"InChI=1S/C6H8BNO3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4,9-10H,8H2",pKaH1,4.41,25,m=0.005 to 0.01,E3bg,Uncertain,C40,,,3-Aminophenylboric acid,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin3065,Nc1cccc(OB(O)O)c1,"InChI=1S/C6H8BNO3/c8-5-2-1-3-6(4-5)11-7(9)10/h1-4,9-10H,8H2",pKa1,8.89,25,m=0.01 to 0.02,E3bh,Approximate,C40,,,3-Aminophenylboric acid,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,A,, +perrin3066,Nc1ccc(OB(O)O)cc1,"InChI=1S/C6H8BNO3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,9-10H,8H2",pKaH1,3.67,25,m=0.004,E3bg,Approximate,C40,,,4-Aminophenylboric acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3066,Nc1ccc(OB(O)O)cc1,"InChI=1S/C6H8BNO3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4,9-10H,8H2",pKa1,9.23,25,m=0.008,E3bh,Approximate,C40,,,4-Aminophenylboric acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3067,CC(N)CS(=O)(=O)O,"InChI=1S/C3H9NO3S/c1-3(4)2-8(5,6)7/h3H,2,4H2,1H3,(H,5,6,7)",pKaH1,9.15,Not given,I approx. 0.05,E3bg,Uncertain,R36,,,2-Aminopropylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.656,0,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,11.001,0,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.627,5,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.831,5,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.583,15,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.525,15,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.551,25,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.238,25,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.524,35,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.963,35,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.517,40,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.84,40,"I=0.01 to 0.08 (K1), 0.01 to 0.1 (K2)",E1a,Reliable,M34,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.52,20,"C=0.025, I=0.08, ""mixed"" constants",E3bg,Approximate,I14,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.26,20,"C=0.025, I=0.08, ""mixed"" constants",E3bg,Approximate,I14,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.57,20,C=0.01,E3bg,Approximate,A12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.39,20,C=0.01,E3bg,Approximate,A12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.54,25,C=0.04,E3bh,Approximate,S12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3068,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.25,25,C=0.04,E3bh,Approximate,S12,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3069,CCOC(=O)CCN,"InChI=1S/C5H11NO2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3",pKaH1,9.06,25,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,3-Aminopropionic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3070,NCCCS(=O)(=O)O,"InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)",pKaH1,10.05,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,3-Aminopropylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.78,20,"I=0.1 (KCl), concentration constants",E1cg,Approximate,W37,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.63,20,"I=0.1 (KCl), concentration constants",E1cg,Approximate,W37,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.79,20,"I=0.1 (HCl + KCl), concentration constant",O5,Approximate,W37,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.99,not_stated,"I=0.1 (HCl + KCl), concentration constant",O5,Uncertain,L53,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.92,not_stated,"I=0.1 (HCl + KCl), concentration constant",O5,Uncertain,L53,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.7,,Insufficient details,E3b,Uncertain,F6,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.9,,Insufficient details,E3b,Uncertain,F6,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.8,,Temp. and I not stated,O5,Uncertain,R31,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.66,,Temp. and I not stated,O5,Uncertain,R31,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3071,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa2,14,,Temp. and I not stated,O5,Uncertain,R31,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3072,Nc1ccc(O)c(C(=O)O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",pKaH1,2.74,,Insufficient details,E3b,Uncertain,F6,,,5-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3072,Nc1ccc(O)c(C(=O)O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",pKa1,5.84,,Insufficient details,E3b,Uncertain,F6,,,5-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3073,NC(C(=O)O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)",pKaH1,2.1,25,"I=0.1 (KCl), ""mixed"" constants",E3b,Uncertain,G54,,,α-Aminotricarballylic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3073,NC(C(=O)O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)",pKa1,3.6,25,"I=0.1 (KCl), ""mixed"" constants",E3b,Uncertain,G54,,,α-Aminotricarballylic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3073,NC(C(=O)O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)",pKa2,4.6,25,"I=0.1 (KCl), ""mixed"" constants",E3b,Uncertain,G54,,,α-Aminotricarballylic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3073,NC(C(=O)O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)",pKa3,9.82,25,"I=0.1 (KCl), ""mixed"" constants",E3b,Uncertain,G54,,,α-Aminotricarballylic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3075,O=S(=O)(O)CCNc1ccccc1,"InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)",pKaH1,3.8,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,2-Anilinoethylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3076,O=S(=O)(O)CCCNc1ccccc1,"InChI=1S/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)",pKaH1,4.85,not_stated,I approx. 0.05,E3bg,Uncertain,R36,,,3-Anilinopropylsulphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3077,CN(C)c1ccc(P(=O)(O)O)cc1,"InChI=1S/C8H12NO3P/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H2,10,11,12)",pKaH1,2,17,C=0.02,E3bg,Uncertain,L24,,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3077,CN(C)c1ccc(P(=O)(O)O)cc1,"InChI=1S/C8H12NO3P/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H2,10,11,12)",pKa1,4.2,17,C=0.02,E3bg,Uncertain,L24,,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3077,CN(C)c1ccc(P(=O)(O)O)cc1,"InChI=1S/C8H12NO3P/c1-9(2)7-3-5-8(6-4-7)13(10,11)12/h3-6H,1-2H3,(H2,10,11,12)",pKa2,7.39,17,C=0.02,E3bg,Uncertain,L24,,,"aniline-4-phosphonic acid, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.633,0,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.5912,5,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.5557,10,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.5206,15,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.4876,20,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.4592,25,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.431,30,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.4042,35,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.3798,40,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.3567,45,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.3375,50,"(m), I=0.01 to 0.1",E1b,Reliable,D34,Thermodynamic quantities are derived from these results,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKaH1,<1,20,"I=0.1 (KCl), concentration constants",E1d,Uncertain,S36,,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3078,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.319,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,,Aniline-2-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,4.0754,0,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,4.0018,5,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.9319,10,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.8647,15,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.7987,20,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.7381,25,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.6794,30,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.6217,35,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.5671,40,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.5147,45,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.4635,50,"(m), I=0.01 to 0.1",E1b,Reliable,M2,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKaH1,<1,20,"I=0.1 (KCl), concentration constants",E1d,Uncertain,S36,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.612,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3079,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.69,25,"I=0.1 (KCl), concentration constants","E3b, R4",Approximate,Z4,,,Aniline-3-sulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.5206,0,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.4574,5,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.3976,10,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.3384,15,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.2825,20,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.2273,25,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.176,30,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.126,35,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.0788,40,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.0339,45,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.9892,50,(m) I=0.02 to 0.10,E1b,Reliable,M7,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKaH1,<1,20,"I=0.1 (KCl), concentration constants",E1d,Approximate,S36,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,AH,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.092,20,"I=0.1 (KCl), concentration constants",E1d,Uncertain,S36,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3080,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.21,25,"I=0.1 (KCl), concentration constants","E3b, R4",Approximate,Z4,," Other measurements: S70, V1",Aniline-4-sulphonic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.742,0,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.417,10,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.13,20,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.877,30,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.656,40,"I=0.024, fH+ taken equal to f+/-(HCl)",E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.463,50,Thermodynamic data are derived from the results,E3bg,Reliable,D6,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.914,0,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.7178,0,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8847,5,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.5626,5,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8697,10,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.4073,10,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8488,15,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.2669,15,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8374,20,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.1226,20,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8217,25,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.9936,25,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8138,30,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.8589,30,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.8013,35,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.739,35,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.7995,40,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.614,40,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.7852,45,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.504,45,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.7871,50,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.3852,50,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.7731,55,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,8.2824,55,(m) I=0.008 to 0.07,E3a,Reliable,D7,Thermodynamic quantities are derived from the results," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,2.11,20,"C=0.01, as hydrochloride",E3bg,Uncertain,A14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKa1,12.52,20,"C=0.01, as hydrochloride",E3bg,Uncertain,A14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,A,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.12,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,1.807,25,"C=0.01, as hydrochloride",E1a,Approximate,B26,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.01,25,"C=0.01, as hydrochloride",E1a,Approximate,B26,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,2.1,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,E22,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.07,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,2.24,0,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.79,0,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKa1,13.31,0,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,A,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH2,2.02,25,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.04,25,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3081,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKa1,12.48,25,"C=0.04, as monohydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, C43, L37, P15",Arginine,['manual_inconsistent'],1,,perrin,,A,, +perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKaH2,2.63,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKaH1,7.55,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKa1,9.8,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKa2,12.3,25,Insufficient details,E3bh,Uncertain,M35,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKaH2,2.65,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKaH1,7.39,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKa1,9.36,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3083,N=C(N)NCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m1/s1",pKa2,11.62,25,"C=0.01, “mixed” constants",E3dh,Approximate,G53,,,"d-Arginine, D-tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.11,20,C=0.01,E3bg,Uncertain,A12,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.88,20,C=0.01,E3bg,Approximate,A12,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.98,25,C=0.02,E3bh,Uncertain,C26,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.84,25,C=0.02,E3bh,Approximate,C26,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.213,20,"C=0.06, I=0.1(NaCl), ""mixed"" constants, approx",E3bh,Approximate,T9,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.85,20,"C=0.06, I=0.1(NaCl), ""mixed"" constants, approx",E3bh,Approximate,T9,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.92,25.15,"Corrected from, I=0.15(KNO3)",E3bg,Approximate,T3,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.71,25,"I=0.15, ""mixed"" constant",E3dg,Approximate,L39,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3084,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.82,18,C=0.01,E3b,Approximate,D25,," Other measurements: C19, G18",Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3085,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,"InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1",pKaH1,2.97,18,C=0.015,E3bg,Approximate,L10,,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3085,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,"InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1",pKa1,7.09,18,C=0.015,E3bg,Approximate,L10,,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3085,NC(=O)C[C@H](NC(=O)[C@@H](N)CS)C(=O)O,"InChI=1S/C7H13N3O4S/c8-3(2-15)6(12)10-4(7(13)14)1-5(9)11/h3-4,15H,1-2,8H2,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1",pKa2,8.47,18,C=0.015,E3bg,Approximate,L10,,,"L-Asparagine, L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9678,5,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.958,10,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.952,15,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9433,20,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.942,25,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9423,30,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9436,35,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9469,40,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9538,45,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.959,50,"(m), I=0.01 to 0.03",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.9,,No details,,,S47,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKa1,8.3,,No details,,,S47,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKaH1,2.82,18,C=0.015,E3bg,Approximate,L10,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3086,NCC(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m0/s1",pKa1,8.44,18,C=0.015,E3bg,Approximate,L10,,,"asparagine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3087,NC(=O)C[C@@](N)(O)C(=O)O,"InChI=1S/C4H8N2O4/c5-2(7)1-4(6,10)3(8)9/h10H,1,6H2,(H2,5,7)(H,8,9)/t4-/m1/s1",pKaH1,2.28,25,C=0.01,E3bh,Approximate,C26,,,"asparagine, α-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3087,NC(=O)C[C@@](N)(O)C(=O)O,"InChI=1S/C4H8N2O4/c5-2(7)1-4(6,10)3(8)9/h10H,1,6H2,(H2,5,7)(H,8,9)/t4-/m1/s1",pKa1,7.2,25,C=0.01,E3bh,Approximate,C26,,,"asparagine, α-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3088,NC(=O)C(O)[C@H](N)C(=O)O,"InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2?/m0/s1",pKaH1,2.09,25,C=0.01,E3bh,Uncertain,C26,,,"asparagine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3088,NC(=O)C(O)[C@H](N)C(=O)O,"InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2?/m0/s1",pKa1,8.29,25,C=0.01,E3bh,Approximate,C26,,,"asparagine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1",pKaH1,2.83,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T19,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1",pKa1,8.23,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T19,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1",pKaH1,3,18,"C=0.015, LL configuration",E3bg,Approximate,L10,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3089,CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1",pKa1,8.12,18,"C=0.015, LL configuration",E3bg,Approximate,L10,,,"asparagine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.122,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,4.006,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.604,1,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,1 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.054,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.944,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.304,12.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,12.5 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.99,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.9,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Reliable,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.002,25,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.945,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.878,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.742,37.5,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,37.5 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.907,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.87,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.512,50,"I=0.02 to (K1 and K2), 0.04 to 0.10 (K3)",E1a,Approximate,S57,Thermodynamic quantities are derived from the results," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,50 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.895,25,(c),E1a,Reliable,B26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.842,25,(c),E1a,Reliable,B26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.01,25,(c),E1a,Approximate,B26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.05,20,C=0.01,E3bg,Uncertain,A14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.97,20,C=0.01,E3bg,Approximate,A14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.04,20,C=0.01,E3bg,Approximate,A14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.95,0,C=0.04,E3bh,Uncertain,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.83,0,C=0.04,E3bh,Approximate,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,0 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,10.41,0,C=0.04,E3bh,Approximate,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,0 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.68,30,C=0.04,E3bh,Uncertain,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.63,30,C=0.04,E3bh,Approximate,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,30 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.57,30,C=0.04,E3bh,Approximate,S14,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,30 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.01,25,C=0.02,E3bh,Approximate,C26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.8,25,C=0.02,E3bh,Approximate,C26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.93,25,C=0.02,E3bh,Approximate,C26,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.94,25,"Corrected from I=0.1 (KCl), uncert",E3bg,Uncertain,L61,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.9,25,"Corrected from I=0.1 (KCl), uncert",E3bg,Approximate,L61,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.9,25,"Corrected from I=0.1 (KCl), uncert",E3bg,Approximate,L61,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.04,25,C=0.02,E3bh,Uncertain,G50,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.82,25,C=0.02,E3bh,Approximate,G50,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3090,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.86,25,C=0.02,E3bh,Approximate,G50,," Other measurements: H34, S47",Aspartic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3093,O=C(O)C[C@H](NO)C(=O)O,"InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.91,25,C=0.02,E3bh,Uncertain,C26,,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3093,O=C(O)C[C@H](NO)C(=O)O,"InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.51,25,C=0.02,E3bh,Approximate,C26,,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3093,O=C(O)C[C@H](NO)C(=O)O,"InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.11,25,C=0.02,E3bh,Approximate,C26,,,"aspartic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3094,CCOC(=O)C[C@H](N)C(=O)OCC,"InChI=1S/C8H15NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5,9H2,1-2H3/t6-/m0/s1",pKaH1,6.4,25,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Aspartic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3095,NC(=O)C[C@H](N)C(N)=O,"InChI=1S/C4H9N3O2/c5-2(4(7)9)1-3(6)8/h2H,1,5H2,(H2,6,8)(H2,7,9)/t2-/m0/s1",pKaH1,7,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Aspartic diamide,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3096,C[N+](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H13NO2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3/p+1",pKaH1,3.217,25,"As hydrochloride, in aq. solutions","O6, R4",Reliable,W33,,,m-Benzbetaine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin3097,C[N+](C)(C)c1ccc(C(=O)[O-])cc1,"InChI=1S/C10H13NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3",pKaH1,3.245,25,"As hydrochloride, in aq. solutions","O6, R4",Reliable,W33,,,p-Benzbetaine,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin3098,NCc1ccc(C(=O)O)cc1,"InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)",pKaH1,3.59,20,,E3bg,Uncertain,G26,,,Benzylamine-4-carboxylic acid,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3098,NCc1ccc(C(=O)O)cc1,"InChI=1S/C8H9NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)",pKa1,9.64,20,,E3bg,Uncertain,G26,,,Benzylamine-4-carboxylic acid,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3099,C[N+](C)(C)CC(=O)[O-],"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",pKaH1,1.83,0,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)",E3bh,Approximate,W11,,,Betaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3099,C[N+](C)(C)CC(=O)[O-],"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",pKaH1,1.843,18,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)",E3bh,Approximate,W11,,,Betaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3099,C[N+](C)(C)CC(=O)[O-],"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3",pKaH1,1.833,25,"C=0.005 to 0.02, as hydrochloride, I=0.01 to 0.1 (KCl)",E3bh,Approximate,W11,,,Betaine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3100,C[N+](C)(C)CCCC(=O)[O-],"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3",pKaH1,3.94,20,,E3bg,Uncertain,W8,,,γ-Butyrobetaine,['manual_no_smiles'],1,,perrin,,AH,, +perrin3101,NOCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKaH2,2.4,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3101,NOCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKaH1,3.7,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3101,NOCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKa1,9.2,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3102,NC(N)=NOCC[C@H](N)C(=O)O,"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",pKaH2,2.5,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canavanine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3102,NC(N)=NOCC[C@H](N)C(=O)O,"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",pKaH1,6.6,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canavanine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3102,NC(N)=NOCC[C@H](N)C(=O)O,"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",pKa1,9.25,25,"C=0.02, as sulphate, ""mixed"" constants",E3bg,Uncertain,T10,,,Canavanine,['manual_inconsistent'],1,,perrin,,A,, +perrin3103,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKaH1,2.43,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3103,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKa1,9.41,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.63,25,C=0.02,E3bh,Approximate,F2,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.54,17,C=0.05,E3bh,Approximate,C7,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.57,25,C=0.1,E3bh,Approximate,C7,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.58,30,C=0.02,E3bh,Approximate,C7,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKa1,14.28,12,C=0.02,Solubility,Uncertain,H1,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.753,15,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.73,25,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.737,35,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.75,45,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3104,CN(CC(=O)O)C(=N)N,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",pKaH1,2.758,55,C=0.02,,,D9,, Other measurement: E1,Creatine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3105,N[C@@H](CS(=O)(=O)O)C(=O)O,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",pKaH1,1.3,25,"C=0.1, ""mixed"" constants",E3bh,Very uncertain,A65,,,Cysteic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3105,N[C@@H](CS(=O)(=O)O)C(=O)O,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",pKa1,1.89,25,"C=0.1, ""mixed"" constants",E3bh,Very uncertain,A65,,,Cysteic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3105,N[C@@H](CS(=O)(=O)O)C(=O)O,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",pKa2,8.7,25,"C=0.1, ""mixed"" constants",E3bh,Uncertain,A65,,,Cysteic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.48,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.55,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,1.92,20,"C=0.01, as hydrochloride",E3bg,Uncertain,A14,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.4,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,20 (assumed), +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.34,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,20 (assumed), +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,1.9,30,"C=0.02, as hydrochloride",E3bh,Approximate,C6,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.24,30,"C=0.02, as hydrochloride",E3bh,Approximate,C6,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.36,30,"C=0.02, as hydrochloride",E3bh,Approximate,C6,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.27,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G39,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.42,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G39,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.36,25,Corrected from I=0.1 (KCl),E3bg,Approximate,G39,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.66,25,Corrected from I=0.1 (KCl),E3bg,Approximate,G39,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,1.71,25,"C=0.02 to 0.04, I=0.02 to 0.16",E3bh,Uncertain,B85,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.33,25,"C=0.02 to 0.04, I=0.02 to 0.16",E3bh,Uncertain,B85,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.78,25,"C=0.02 to 0.04, I=0.02 to 0.16",E3bh,Uncertain,B85,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,25 (assumed), +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.1,not_stated,In 0.1M borate buffers,O5,Uncertain,D21,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3106,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.4,not_stated,In 0.1M borate buffers,O5,Uncertain,D21,," Other measurements: B52, D3 +For estimated pKs of individual groups at 12, 23, and 37 deg. C, see refs. S84 and B52. + - For the calculation of pKs of individual groups from these constants see ref. R40",Cysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3108,CCSC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,1.94,not_stated,C=0.1,E3bg,Uncertain,R5,,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3108,CCSC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,8.69,not_stated,C=0.1,E3bg,Uncertain,R5,,,"cysteine, S-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3109,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKaH1,8.75,25,"C=0.01, I=0.15(NaCl), ""mixed"" constant",E3bg,Approximate,G43,,,"cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3110,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,6.69,23,,,,D8,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3110,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKa1,9.17,23,,,,D8,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3111,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.56,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3111,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKa1,8.99,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3111,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.5,,I=0.01,E3dg,Approximate,D3,," Tautomeric ratios in cysteine ethyl ester, see ref. B52",Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKaH2,<1,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,G56,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKaH1,2.1,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,G56,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa1,8.02,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G56,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,35 (assumed), +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa2,8.71,35,"C=0.005, I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,G56,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,35 (assumed), +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa1,8.03,20,I=0.15,E3bg,Uncertain,H38,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa2,8.8,20,I=0.15,E3bg,Uncertain,H38,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKaH2,<1,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKaH1,1.7,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa1,7.48,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3112,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa2,9.02,30,"C=0.02, as hydrochloride, pH dependence of redox potentials",,Uncertain,C6,," For estimated pKs of individual groups at 12 and 37 deg. C, see ref. S84",Cystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3116,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKaH2,1.85,20,"C=0.1, as hydrochloride, ""mixed"" constant",E3bg,Approximate,A14,,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3116,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKaH1,8.28,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3116,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKa1,10.5,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,,,"DL-2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH2,1.23,20,"C=0.1, as hydrobromide, ""mixed"" constant",E3bg,Approximate,A14,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH1,6.73,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKa1,9.56,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH2,1.33,25,"C=0.1, as hydrochloride, ""mixed"" constant",E3bh,Approximate,G52,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH1,6.8,25,"C=0.1, as hydrochloride, ""mixed"" constant",E3bh,Approximate,G52,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3117,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKa1,9.6,25,"C=0.1, as hydrochloride, ""mixed"" constant",E3bh,Approximate,G52,,,"DL-2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3118,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKaH2,1.84,20,I=0.15,E3bg,Uncertain,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3118,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKaH1,2.64,20,I=0.15,E3bg,Uncertain,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3118,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKa1,9.23,20,I=0.15,E3bg,Approximate,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3118,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKa2,9.89,20,I=0.15,E3bg,Approximate,H38,,,"2,7-Diaminosuberic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3120,CN(C)CCC(=O)O,"InChI=1S/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)",pKaH1,9.85,25,"C=0.02, as hydrochloride, ""mixed"" constant",E3bg,Approximate,C27,,,3-Dimethylaminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3121,CCOC(=O)CCN(C)C,"InChI=1S/C7H15NO2/c1-4-10-7(9)5-6-8(2)3/h4-6H2,1-3H3",pKaH1,8.54,25,"C=0.02, as hydrochloride",E3bg,Approximate,C27,,,3-Dimethylaminopropionic acid ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3122,NCCOP(=O)(c1ccccc1)c1ccccc1,"InChI=1S/C14H16NO2P/c15-11-12-17-18(16,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,15H2",pKaH1,8.22,25,"C=0.002, I=0.15 (KCl), concentration constant",E3bg,Approximate,F25,,,D-Diphenylphosphorylethanolamine,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3123,CCNCC(=O)N(CC)CC,"InChI=1S/C8H18N2O/c1-4-9-7-8(11)10(5-2)6-3/h9H,4-7H2,1-3H3",pKb,5.22,26,No details,E3b,Uncertain,B97,,,N-Ethylglycine diethylamide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,B,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.16,20,C=0.01,E3bg,Uncertain,A14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.36,20,C=0.01,E3bg,Approximate,A14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.98,20,C=0.01,E3bg,Approximate,A14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.13,25,C=0.04,E3bh,Approximate,K34,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.31,25,C=0.04,E3bh,Approximate,K34,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.76,25,C=0.04,E3bh,Approximate,K34,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.1,25,C=0.04,E3bh,Approximate,S14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.07,25,C=0.04,E3bh,Approximate,S14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.47,25,C=0.04,E3bh,Approximate,S14,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.22,78,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.46,78,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKb(2nd-conjugate),3.78,78,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.44,118,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.76,118,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKb(2nd-conjugate),3.81,118,C=0.04,Kin,Uncertain,W41,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.3,25,Corrected from I=0.1(KCl),E3bg,Uncertain,L61,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.51,25,Corrected from I=0.1(KCl),E3bg,Uncertain,L61,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.95,25,Corrected from I=0.1(KCl),E3bg,Approximate,L61,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.11,25,No details,,Uncertain,S47,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.06,25,No details,,Uncertain,S47,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.45,25,No details,,Uncertain,S47,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3126,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.59,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,, Other measurement H34,L-Glutamic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O +perrin3128,N[C@H](C(=O)O)C(O)CC(=O)O,"InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1",pKaH1,2.27,25,C=0.038,E3bh,Approximate,K34,,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3128,N[C@H](C(=O)O)C(O)CC(=O)O,"InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1",pKa1,4.29,25,C=0.038,E3bh,Approximate,K34,,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3128,N[C@H](C(=O)O)C(O)CC(=O)O,"InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/t2?,4-/m0/s1",pKa2,9.66,25,C=0.038,E3bh,Approximate,K34,,,"glutamic acid, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",pKaH2,2.98,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",pKaH1,4.47,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",pKa1,8.45,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3129,NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",pKa2,11.3,0,"C=0.01, ""mixed"" constants",E3dh,Approximate,G53,,,"glutamic acid, lysyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3130,CCOC(=O)CC[C@H](N)C(=O)OCC,"InChI=1S/C9H17NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7H,3-6,10H2,1-2H3/t7-/m0/s1",pKaH1,7.035,25,I=0.008 to 0.08,"E3ah, R4",Approximate,N18,,,Glutamic acid diethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3131,N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,"InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1",pKaH1,2.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,E22,,,L-Glutamic acid γ-monobenzyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3131,N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O,"InChI=1S/C12H15NO4/c13-10(12(15)16)6-7-11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,15,16)/t10-/m0/s1",pKa1,9,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Glutamic acid γ-monobenzyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3132,CCOC(=O)[C@@H](N)CCC(=O)O,"InChI=1S/C7H13NO4/c1-2-12-7(11)5(8)3-4-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)/t5-/m0/s1",pKaH1,3.846,25,"I=0.004 to 0.08 (K1), 0.005 to 0.5 (K2)","E3ah, R4",Approximate,N18,,,Glutamic acid α-monoethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3132,CCOC(=O)[C@@H](N)CCC(=O)O,"InChI=1S/C7H13NO4/c1-2-12-7(11)5(8)3-4-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)/t5-/m0/s1",pKa1,7.838,25,"I=0.004 to 0.08 (K1), 0.005 to 0.5 (K2)","E3ah, R4",Approximate,N18,,,Glutamic acid α-monoethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3133,CCOC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1",pKaH1,2.148,25,"I=0.008 to 0.24 (K1), 0.008 (K2)","E3ah, R4",Approximate,N18,,,Glutamic acid γ-monoethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3133,CCOC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1",pKa1,9.19,25,"I=0.008 to 0.24 (K1), 0.008 (K2)","E3ah, R4",Approximate,N18,,,Glutamic acid γ-monoethyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3134,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.28,,"I=0.2, ""mixed"" constant",E3bg,Approximate,C19,,,L-Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3134,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.17,25,"C~0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,L-Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3134,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.13,25,"C~0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,L-Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3136,CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,"InChI=1S/C11H21N3O4/c1-6(2)5-7(12)10(16)14-8(11(17)18)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1",pKaH1,2.99,18,C=0.015,E3bg,Approximate,L10,,,"L-Glutamine, L-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3136,CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,"InChI=1S/C11H21N3O4/c1-6(2)5-7(12)10(16)14-8(11(17)18)3-4-9(13)15/h6-8H,3-5,12H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t7-,8-/m0/s1",pKa1,8.11,18,C=0.015,E3bg,Approximate,L10,,,"L-Glutamine, L-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3139,CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,"InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1",pKaH1,9.2,25,"I=0.16, ""mixed"" constant",E3b,Approximate,M19,,,"glutathione, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.3404,5,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.0478,15,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.7775,25,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.5277,35,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.2956,45,"(m), I=0.009 to 0.05, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.4176,5,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.398,10,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3795,15,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.364,20,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3508,25,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3404,30,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3318,35,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3212,45,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3194,50,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3194,55,"(m), m=0.005 to 0.03, I=0.1 to3",E1b,Reliable,K25,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3971,10,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.1928,10,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.38,15,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.0493,15,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.364,20,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.9103,20,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3503,25,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.7796,25,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3394,30,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.6517,30,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3312,35,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.53,35,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3266,40,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.4124,40,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.3242,45,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.2988,45,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.32,50,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.1887,50,"(m) I=0.004 to 0.053 (K1), 0.01 to 0.06 (K2)",E1a,Reliable,K26,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.405,10,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.205,10,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.366,20,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.913,20,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.35,25,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.778,25,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.338,30,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.647,30,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.318,40,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.406,40,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.313,45,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.292,45,"(m) I=0.005 to 0.04 (K1), 0.01 to 0.11 (K2)",E1a,Reliable,O11,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.264,5,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.968,15,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.66,25,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.445,35,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.214,45,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,8.982,55,I=0.01,E3bg,Approximate,D6,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.86,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01 M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.28,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01 M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,,D2O +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.47,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,L43,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.65,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,L43,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.38,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.76,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.41,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.75,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.27,0,C=0.018,E3dh,Approximate,B90,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.36,0,C=0.018,E3dh,Approximate,B90,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.29,20,C=0.018,E3dh,Approximate,B90,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.79,20,C=0.018,E3dh,Approximate,B90,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.78,25,Corrected from I=0.15(KNO3),E3bg,Approximate,T3,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.43,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.62,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.33,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.8,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.308,25,(m) I=0.1 to 2.75,E1b,Approximate,H32,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.745,25,(m) I=0.1 to 2.75,E1b,Approximate,H32,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.752,20,"In 99.6% D2O, deuterium gas electrode",E3d,Approximate,S27,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.379,20,"In 99.6% D2O, deuterium gas electrode",E3d,Approximate,S27,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,,D2O +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.24,25,"I=0.11 (mainly NaClO4), concentration constant, -logf+ taken=0.10, C=0.05",O4,Approximate,H67,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.78,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.33,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Approximate,M49,Thermodynamic quantities are derived from the results," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.62,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Approximate,M49,Thermodynamic quantities are derived from the results," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.31,25,"C=0.01, ""mixed"" constants",E3bh,Approximate,M49,Thermodynamic quantities are derived from the results," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3140,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.69,25,"C=0.01, ""mixed"" constants",E3bh,Approximate,M49,Thermodynamic quantities are derived from the results," Other measurements: A14, C10, C61, I14, L41, S47, S80",Glycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKaH1,3.17,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,8.18,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,8.21,25,C=0.02,E3bg,Approximate,P19,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKaH1,3.16,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,7.78,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKaH1,3.14,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3142,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,8.25,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,, Other measurement: H34,"glycine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3143,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKaH1,3.19,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,,,"glycine, alanylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3143,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKa1,8.15,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,,,"glycine, alanylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3144,NC(=O)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1",pKaH1,2.9,18,C=0.015,E3bg,Approximate,L10,,,"glycine, L-asparaginyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3144,NC(=O)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1",pKa1,7.25,18,C=0.015,E3bg,Approximate,L10,,,"glycine, L-asparaginyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3145,N[C@@H](CC(=O)O)C(=O)NCC(=O)O,"InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1",pKaH1,2.1,,No details,,Uncertain,S47,,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3145,N[C@@H](CC(=O)O)C(=O)NCC(=O)O,"InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1",pKa1,4.53,,No details,,Uncertain,S47,,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3145,N[C@@H](CC(=O)O)C(=O)NCC(=O)O,"InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)/t3-/m0/s1",pKa2,9.07,,No details,,Uncertain,S47,,,"glycine, aspartyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3146,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.08,30,"C=0.002, I=0.1 (KCl), ""mixed"" constant",E3bg,Approximate,C17,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3146,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,2.5,not_stated,"I=0.5(KNO3), concentration constants",E3bg,Uncertain,T12,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3146,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.11,not_stated,"I=0.5(KNO3), concentration constants",E3bg,Uncertain,T12,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3148,CCCCNCC(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)",pKaH1,2.35,25,C=0.1,E3bh,Approximate,C41,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3148,CCCCNCC(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)",pKa1,10.25,25,C=0.1,E3bh,Approximate,C41,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3148,CCCCNCC(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)",pKaH1,2.29,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3148,CCCCNCC(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9)",pKa1,10.07,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3149,O=C(O)CN=C1CCCC1,"InChI=1S/C7H11NO2/c9-7(10)5-8-6-3-1-2-4-6/h1-5H2,(H,9,10)",pKaH1,8.72,,,Polarogr.,,B102,,,"glycine, N-cyclopentylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3150,O=C(O)CN=C1CCCCC1,"InChI=1S/C8H13NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-6H2,(H,10,11)",pKaH1,9.48,,,Polarogr.,,B102,,,"glycine, N-cyclohexylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3153,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKaH1,2.04,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Uncertain,B20,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3153,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKa1,10.47,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,10.3371,5,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,10.1317,15,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.94,25,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.7583,35,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.5803,45,"(m), I=0.008 to 0.06, corrected for complex formation by Ag+","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.868,25,I=0.013,E3bg,Approximate,D6,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.8,25,"I=0.15, ""mixed"" constant",E3dg,Approximate,L39,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKaH1,2.08,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Uncertain,B20,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.8,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3154,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKaH1,1.94,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",,,D8,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3155,CN(C)CC(=O)NCC(=O)O,"InChI=1S/C6H12N2O3/c1-8(2)4-5(9)7-3-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",pKaH1,3.11,25,"C=0.01, as hydrochloride",E3bg,Approximate,D11,,,"glycine, N,N-dimethylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3155,CN(C)CC(=O)NCC(=O)O,"InChI=1S/C6H12N2O3/c1-8(2)4-5(9)7-3-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)",pKa1,8.09,25,"C=0.01, as hydrochloride",E3bg,Approximate,D11,,,"glycine, N,N-dimethylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3156,CC(C)C[C@@H](C(=O)NCC(=O)O)N(C)C,"InChI=1S/C10H20N2O3/c1-7(2)5-8(12(3)4)10(15)11-6-9(13)14/h7-8H,5-6H2,1-4H3,(H,11,15)(H,13,14)/t8-/m0/s1",pKaH2,7.78,25,I=0.25,,,D8,,,"glycine, N,N-dimethyl-leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3157,CCNCC(=O)O,"InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",pKaH1,2.34,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3157,CCNCC(=O)O,"InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",pKa1,10.23,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3157,CCNCC(=O)O,"InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",pKaH1,2.3,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3157,CCNCC(=O)O,"InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)",pKa1,10.1,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3158,NC(=O)CC[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKaH1,3.15,25,"C=approx. 0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,"glycine, glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3158,NC(=O)CC[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c8-4(1-2-5(9)11)7(14)10-3-6(12)13/h4H,1-3,8H2,(H2,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKa1,7.52,25,"C=approx. 0.1 (K1), 0.03 (K2), ""mixed"" constants",E3bh,Uncertain,M35,,,"glycine, glutaminyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1574,5,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1495,10,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1444,15,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1409,20,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1397,25,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.141,30,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.142,35,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1459,40,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1519,45,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.1599,50,(m) I=0.01 to 0.10,E1a,Reliable,K29,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.201,1,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.944,1,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.166,12.5,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.594,12.5,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.148,25,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.252,25,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.148,37.5,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.948,37.5,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.148,50,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.668,50,I=0.02 to 0.05,E1a,Reliable,S57,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.083,25,"C=0.006.0.008, I=0.002.0.5","E3ah, D3, R4",Reliable,N19,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.265,25,"C=0.006.0.008, I=0.002.0.5","E3ah, D3, R4",Reliable,N19,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.27,25,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.33,25,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,30,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.16,30,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.2,35,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.04,35,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.21,40,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.92,40,"C=0.01, in 0.015m KCl",E3bg,Approximate,D11,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.76,25,"In D2O, I=0.11, ""mixed"" constant, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,,D2O +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.18,25,"I=0.11, ""mixed"" constant",E3bg,Approximate,L43,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.09,20,C=0.005,E3bg,Approximate,D36,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.4,20,C=0.005,E3bg,Approximate,D36,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,2.97,0,C=0.018,E3dh,Approximate,B90,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.84,0,C=0.018,E3dh,Approximate,B90,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.01,20,C=0.018,E3dh,Approximate,B90,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.3,20,C=0.018,E3dh,Approximate,B90,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.22,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.17,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.12,25,"I=0.1(KNO3), ""mixed"" constant",E3dg,Approximate,L34,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.13,0,C=0.01,E3dh,Approximate,G53,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.89,0,C=0.01,E3dh,Approximate,G53,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.09,25,C=0.01,E3dh,Approximate,G53,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.2,25,C=0.01,E3dh,Approximate,G53,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.23,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.13,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.29,20,I=0.0005 to 0.0045,E3bg,Uncertain,K55,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.46,20,I=0.0005 to 0.0045,E3bg,Approximate,K55,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.15,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3159,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.25,25,C=0.02,E3bg,Approximate,P19,Thermodynamic quantities are derived from the results," Other measurements C10, K22, M54, S47, S80","glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3160,C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)O,"InChI=1S/C10H18N4O5/c1-5(9(18)12-4-8(16)17)14-10(19)6(2)13-7(15)3-11/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,15)(H,14,19)(H,16,17)/t5-,6-/m0/s1",pKaH1,3.3,,No details,,,S47,,,"glycine, glycylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3160,C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)O,"InChI=1S/C10H18N4O5/c1-5(9(18)12-4-8(16)17)14-10(19)6(2)13-7(15)3-11/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,15)(H,14,19)(H,16,17)/t5-,6-/m0/s1",pKa1,7.93,,No details,,,S47,,,"glycine, glycylalanylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.225,25,"(m) I=0.006 to 0.009 (K1), 0.007 to 0.024 (K2)","E1ch, R4",Reliable,E33,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.09,25,"(m) I=0.006 to 0.009 (K1), 0.007 to 0.024 (K2)","E1ch, R4",Reliable,E33,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.75,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,D2O +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.58,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,L43,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,,D2O +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.28,25,"I=0.11, “mixed” constants",E3bg,Approximate,L43,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8,25,"I=0.11, “mixed” constants",E3bg,Approximate,L43,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.21,20,C=0.005,E3bg,Approximate,D37,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.23,20,C=0.005,E3bg,Approximate,D37,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.256,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.069,20,"C=0.03, I=0.1(NaCl), ""mixed"" constants",E3bh,Approximate,T9,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.183,20,C=0.03,E3bh,Approximate,T9,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.12,20,C=0.03,E3bh,Approximate,T9,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.02,25,"I=0.15(KNO3), ""mixed"" constant",E3dg,Approximate,L34,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.19,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.11,20,"C=0.05, concentration constants",E3bg,Approximate,G22,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.01,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3161,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.06,25,C=0.02,E3bg,Approximate,P19,," Other measurements: S47, S80, M49","glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.95,25,"I=0.15(KNO3), ""mixed"" constant",E3dg,Approximate,L34,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.11,20,"C=0.025, concentration constant",E3bg,Approximate,G22,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,8.06,20,"C=0.025, concentration constant",E3bg,Approximate,G22,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.99,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.05,not_stated,"I=0.16(KNO3), ""mixed"" constant",E3b,Uncertain,S80,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3162,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.75,not_stated,"I=0.16(KNO3), ""mixed"" constant",E3b,Uncertain,S80,,,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3163,NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O5/c8-1-5(12)10-4(3-11)7(15)9-2-6(13)14/h4,11H,1-3,8H2,(H,9,15)(H,10,12)(H,13,14)/t4-/m0/s1",pKaH1,3.23,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, glycylseryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3163,NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O5/c8-1-5(12)10-4(3-11)7(15)9-2-6(13)14/h4,11H,1-3,8H2,(H,9,15)(H,10,12)(H,13,14)/t4-/m0/s1",pKa1,7.99,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, glycylseryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3166,CC(C)CNCC(=O)O,"InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)",pKaH1,2.35,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C10,,,"glycine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3166,CC(C)CNCC(=O)O,"InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)",pKa1,10.12,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C10,,,"glycine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3167,CC(C)NCC(=O)O,"InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)",pKaH1,2.36,25,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3167,CC(C)NCC(=O)O,"InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)",pKa1,10.06,25,"C=0.01, I=0.1 ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKaH1,3.25,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKa1,8.28,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKa1,8,25,C=0.02,E3bg,Approximate,P19,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKaH1,3.19,25,C=0.2 pH of half-neutralization,E3dg,Uncertain,J12,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKaH1,3.15,25,"C=0.003, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKa1,7.65,25,"C=0.003, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKaH1,3.15,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3168,CC(C)C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",pKa1,8.13,25,"C=0.01, ""mixed"" constants",E3bh,Uncertain,M49,,,"glycine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",pKaH1,3.28,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",pKa1,7.97,25,I=0.005,E3bg,Approximate,D10,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",pKa1,7.7,25,C=0.02,E3bg,Approximate,P19,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3169,CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C10H19N3O4/c1-6(2)3-7(11)10(17)13-4-8(14)12-5-9(15)16/h6-7H,3-5,11H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)/t7-/m0/s1",pKaH1,3.27,25,C=0.2,E3dg,Uncertain,J12,,,"glycine, leucylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKaH1,3.13,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKa1,7.62,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKaH1,3.11,0,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKa1,8.41,0,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKaH1,3.07,25,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3173,N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",pKa1,7.74,25,C=0.01,E3dh,Approximate,G53,,,"glycine, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3174,O=C(O)CNC(=O)[C@@H]1CCCN1,"InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1",pKaH1,3.19,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-prolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3174,O=C(O)CNC(=O)[C@@H]1CCCN1,"InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1",pKa1,8.97,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-prolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3175,CCCNCC(=O)O,"InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)",pKaH1,2.35,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3175,CCCNCC(=O)O,"InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)",pKa1,10.19,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3175,CCCNCC(=O)O,"InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)",pKaH1,2.28,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3175,CCCNCC(=O)O,"InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)",pKa1,10.03,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,"glycine, N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3177,N[C@@H](CO)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1",pKaH1,3.1,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3177,N[C@@H](CO)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1",pKa1,7.33,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"glycine, seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,"InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)",pKaH1,3.1,20,"C=0.005, concentration constants",E3bg,Approximate,G22,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,"InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)",pKa1,8.02,20,"C=0.005, concentration constants",E3bg,Approximate,G22,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,"InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)",pKaH1,3.05,not_stated,"C=0.005, concentration constants",E3b,Uncertain,S80,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3178,NCC(=O)N(C(=O)CN)C(C(=O)O)(C(=O)CN)C(=O)CN,"InChI=1S/C10H17N5O6/c11-1-5(16)10(9(20)21,6(17)2-12)15(7(18)3-13)8(19)4-14/h1-4,11-14H2,(H,20,21)",pKa1,7.7,not_stated,"C=0.005, concentration constants",E3b,Uncertain,S80,,,"glycine, tetraglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKaH1,3.23,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKa1,8,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKa1,8.02,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKaH1,3.23,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3179,CC(C)[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",pKa1,7.53,25,"C=0.003 to 0.012, hydrolysis of hydrochloride, ""mixed"" constants","E, h",Uncertain,M49,,,"glycine, L-valyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3180,NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1,"InChI=1S/C11H15N3O2/c12-9(11(16)14-7-10(13)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,15)(H,14,16)/t9-/m0/s1",pKaH1,6.72,,No details,E3b,Uncertain,M38,,,"Glycine amide, phenylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3181,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.83,20,C=0.025,E3bg,Approximate,G22,,,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3181,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.64,25,"C=0.05, as hydrochloride",E3bh,Approximate,E24,,,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3181,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.655,,No details,,Uncertain,S47,,,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3182,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.73,20.1,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3182,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.59,25,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3182,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.44,30,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.75,25,"C=0.01, as hydrochloride",E3bg,Approximate,D11,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.68,25.2,"C=0.04, as hydrochloride",E3bh,Approximate,E5,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.71,25,"C=0.006.0.008, I=0.008 to 0.5","E3ah, D3, R4",Approximate,N19,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.92,20,C=0.025,E3bg,Approximate,G22,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3186,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.76,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"Glycine, glycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3187,CCOC(=O)CNC(=O)CNC(=O)CN,"InChI=1S/C8H15N3O4/c1-2-15-8(14)5-11-7(13)4-10-6(12)3-9/h2-5,9H2,1H3,(H,10,12)(H,11,13)",pKaH1,7.91,20,C=0.025,E3bg,Approximate,G22,,,"Glycine, glycylglycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3188,CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CN,"InChI=1S/C10H18N4O5/c1-2-19-10(18)6-14-9(17)5-13-8(16)4-12-7(15)3-11/h2-6,11H2,1H3,(H,12,15)(H,13,16)(H,14,17)",pKaH1,7.81,20,C=0.025,E3bg,Approximate,G22,,,"Glycine, glycylglycylglycyl-, ethyl ester","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3190,NC(N)=NCC(=O)O,"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",pKaH1,2.82,25,C=0.02,E3bh,Approximate,F2,,,Guanidinoacetic acid,['manual_inconsistent'],1,,perrin,,AH,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.05,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.12,25,"I=0.15, ""mixed"" constants",E3bg,Approximate,L41,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.08,27,"I=0.15(NaClO4), ""mixed' constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.12,27,"I=0.15(NaClO4), ""mixed' constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,2.14,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Uncertain,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,,D2O +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.65,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,,D2O +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.83,25,"In D2O, I=0.11, ""mixed"" constants, taking pH of 0.1M NaCl, 0.01M DCl in D2O as 1.70",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,,D2O +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.81,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.11,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.2,25,"I=0.11, ""mixed"" constants",E3bg,Approximate,B110,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,5.97,30,"C=0.01, as monohydrochloride",E3bh,Approximate,L30,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.2,30,"C=0.01, as monohydrochloride",E3bh,Approximate,L30,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.76,25,"C=0.01, as monohydrochloride",E3bg,Uncertain,L11,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,5.96,25,"C=0.01, as monohydrochloride",E3bg,Approximate,L11,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.2,25,"C=0.01, as monohydrochloride",E3bg,Approximate,L11,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.82,20,"C=0.1, as hydrochloride, ""mixed"" constant, approx",E3bg,Approximate,A14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.04,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.24,20,"C=0.01, as hydrochloride",E3bg,Approximate,A14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.12,25,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.17,25,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.9,0,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Uncertain,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.5,0,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,0 (assumed), +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.75,0,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,0 (assumed), +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.82,25,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.04,25,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.12,25,"C=0.04, as dihydrochloride, ""mixed"" constants",E3bh,Approximate,S14,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,1.8,25,I=0.02 to 1.9,"E3c, R2a",Approximate,K24,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,6.04,25,I=0.02 to 1.9,"E3c, R2a",Approximate,K24,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3191,N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa2,9.33,25,I=0.02 to 1.9,"E3c, R2a",Approximate,K24,," Other measurements: B67, L38, S47",Histidine,['manual_inconsistent'],1,,perrin,,A,, +perrin3192,CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1",pKaH1,7.08,25,"I=0.16, ""mixed"" constant",E3bg,Approximate,M20,,,"L-Histidine, N-acetyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",pKaH2,2.64,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",pKaH1,7.04,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3194,Cn1cnc(C[C@H](NC(=O)CCN)C(=O)O)c1,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",pKa1,9.49,25,"I=0.16, insufficient details",,,D30,,,"histidine, β-alanyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3195,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",pKaH1,2.45,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, α-aspartyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin3195,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",pKa1,3.02,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, α-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, +perrin3195,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",pKa2,6.82,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, α-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, +perrin3195,N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",pKa3,7.98,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, α-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, +perrin3196,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1",pKaH2,1.93,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, β-aspartyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin3196,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1",pKaH1,2.95,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, β-aspartyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin3196,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1",pKa1,6.93,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, β-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, +perrin3196,N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O,"InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1",pKa2,8.72,38,"0.1 (KCl), ""mixed"" constants",E3bh,Uncertain,G55,,,"histidine, β-aspartyl-",['manual_inconsistent'],1,,perrin,,A,, +perrin3197,N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,"InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1",pKaH1,2.72,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,,,"histidine, 2,5-diiodo-",['manual_inconsistent'],1,,perrin,,AH,, +perrin3197,N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,"InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1",pKa1,8.18,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,,,"histidine, 2,5-diiodo-",['manual_inconsistent'],1,,perrin,,A,, +perrin3197,N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O,"InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1",pKa2,9.76,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,,,"histidine, 2,5-diiodo-",['manual_inconsistent'],1,,perrin,,A,, +perrin3198,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKaH1,6.79,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M20,,,"L-Histidine, glycyl-",['manual_inconsistent'],1,,perrin,,AH,, +perrin3198,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKa1,8.2,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M20,,,"L-Histidine, glycyl-",['manual_inconsistent'],1,,perrin,,A,, +perrin3200,N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,"InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1",pKaH2,1.65,25,"C=0.1, ""mixed"" constants",E3bg,Uncertain,B139,," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3200,N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,"InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1",pKaH1,4.18,25,"C=0.1, ""mixed"" constants",E3bg,Uncertain,B139,," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3200,N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,"InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1",pKa1,8.62,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), +perrin3200,N[C@@H](Cc1cnc(I)[nH]1)C(=O)O,"InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1",pKa2,12.4,25,"C=0.1, ""mixed"" constants",E3bg,Approximate,B139,," Note from transcription: Naming for “Histidine, 2 (or 5)-iodo-”","histidine, 2(5)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,25 (assumed), +perrin3201,N[C@@H](Cc1c[nH]c(S)n1)C(=O)O,"InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1",pKaH1,1.84,25,"C=0.03, indigo carmine electrode for K1",E3bh,Uncertain,R17,,,"histidine, 2-mercapto-",['manual_inconsistent'],1,,perrin,,AH,, +perrin3201,N[C@@H](Cc1c[nH]c(S)n1)C(=O)O,"InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1",pKa1,8.47,25,"C=0.03, indigo carmine electrode for K1",E3bh,Uncertain,R17,,,"histidine, 2-mercapto-",['manual_inconsistent'],1,,perrin,,A,, +perrin3201,N[C@@H](Cc1c[nH]c(S)n1)C(=O)O,"InChI=1S/C6H9N3O2S/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4H,1,7H2,(H,10,11)(H2,8,9,12)/t4-/m0/s1",pKa2,11.4,25,"C=0.03, indigo carmine electrode for K1",E3bh,Uncertain,R17,,,"histidine, 2-mercapto-",['manual_inconsistent'],1,,perrin,,A,, +perrin3204,NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1",pKaH1,7.64,,"I=0.2, ""mixed"" constants",E3bg,Uncertain,C19,,,Histidine amide,['manual_inconsistent'],1,,perrin,,AH,, +perrin3204,NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1",pKaH2,5.78,,"I=0.2, ""mixed"" constants",E3bg,Uncertain,C19,,,Histidine amide,['manual_inconsistent'],1,,perrin,,AH,, +perrin3205,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.33,25,"I=0.15 to 0.25, ""mixed"" constants",E3bg,Uncertain,L38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin,,AH,, +perrin3205,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.38,25,"I=0.15 to 0.25, ""mixed"" constants",E3bg,Uncertain,L38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin,,AH,, +perrin3206,N[C@@H](CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",pKaH1,2.222,25,"C=0.015, ""mixed"" constants",E3bg,Approximate,R40,,,Homocysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3206,N[C@@H](CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",pKa1,8.87,25,"C=0.015, ""mixed"" constants",E3bg,Approximate,R40,,,Homocysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3206,N[C@@H](CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",pKa2,10.86,25,"C=0.015, ""mixed"" constants",E3bg,Approximate,R40,,,Homocysteine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",pKaH2,1.593,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Uncertain,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",pKaH1,2.537,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Approximate,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25 (assumed), +perrin3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",pKa1,8.523,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Approximate,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3207,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1",pKa2,9.437,25,"C=0.009, in 0.1M HCl, titrated with 0.1M ""mixed"" constants",,Approximate,R40,,,Homocystine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3209,O=C(O)C(O)Cn1ccnc1,"InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)",pKaH1,2.96,30,C=0.01,E3bh,Approximate,L30,,,Imidazolelactic acid,['manual_inconsistent'],1,,perrin,,AH,, +perrin3209,O=C(O)C(O)Cn1ccnc1,"InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)",pKa1,7.35,30,C=0.01,E3bh,Approximate,L30,,,Imidazolelactic acid,['manual_inconsistent'],1,,perrin,,A,, +perrin3210,O=C(O)CCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)",pKaH1,4.26,26,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3210,O=C(O)CCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)",pKa1,7.62,26,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3210,O=C(O)CCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)",pKaH1,4.43,60,"I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3210,O=C(O)CCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h4-5H,1-3H2,(H,8,9)(H,10,11)",pKa1,7,60,"I=0.1 (KCl), ""mixed"" constants",E3bg,Uncertain,B137,,,4-(4-Imidazolyl)-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3211,NC(=O)[C@@H](N)CC(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1",pKa1,7.95,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Isoasparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3211,NC(=O)[C@@H](N)CC(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1",pKaH1,2.97,,"C~0.05, “mixed” constant",E3bh,Uncertain,M35,,,Isoasparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3211,NC(=O)[C@@H](N)CC(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1",pKa1,8.02,,"C~0.05, “mixed” constant",E3bh,Uncertain,M35,,,Isoasparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3213,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKa1,7.88,not_stated,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Isoglutamine,['manual_inconsistent'],1,,perrin,,A,, +perrin3213,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKaH1,3.81,25,"C~0.003, “mixed” constant",E3bh,Uncertain,M35,,,Isoglutamine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3213,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKa1,7.88,25,"C~0.003, “mixed” constant",E3bh,Uncertain,M35,,,Isoglutamine,['manual_inconsistent'],1,,perrin,,A,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.365,1,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,10.46,1,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.338,12.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,10.1,12.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.318,25,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.758,25,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.317,37.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.439,37.5,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.332,50,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.157,50,"(m) I=0.02 to 0.07 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.3,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3214,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.74,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3215,CC[C@H](C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1",pKaH1,8,25,C=0.02,E3bg,Approximate,P19,,,"isoleucine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3216,NCC(O)C(=O)O,"InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)",pKaH1,2.72,25,C=0.04,E3bh,Approximate,E25,,,Isoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3216,NCC(O)C(=O)O,"InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)",pKa1,9.33,25,C=0.04,E3bh,Approximate,E25,,,Isoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.383,1,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,10.454,1,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.348,12.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,10.095,12.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.328,25,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.744,25,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.327,37.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.434,37.5,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.333,50,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.142,50,"I=0.02 to 0.05 (K1), 0.02 to 0.07 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKaH1,2.39,25,I=0.005,E3bg,Approximate,D10,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.74,25,I=0.005,E3bg,Approximate,D10,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.68,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3218,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.74,25,C=0.01,E3b,Approximate,D25,, For calculation of thermodynamic quantities from these results see ref. C45,L-Leucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1532,5,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1586,10,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1633,15,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1688,20,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.18,25,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1897,30,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1998,35,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.212,40,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.2258,45,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.2412,50,"(m), I=0.01 to 0.05",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.1,20,C=0.005,E3bg,Approximate,D36,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKa1,8.41,20,C=0.005,E3bg,Approximate,D36,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKaH1,3.18,,No details,,,S47,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKa1,8.29,,No details,,,S47,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3219,CC(C)C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1",pKa1,8.17,,C=0.02,E3bg,Approximate,P19,,,"leucine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3221,CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,"InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1",pKaH1,3.08,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"L-Leucine, L-seryl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3221,CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O,"InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1",pKa1,7.45,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"L-Leucine, L-seryl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3222,CC(C[C@H](N)C(=O)O)C(F)(F)F,"InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3?,4-/m0/s1",pKaH1,2.045,25,I=0.04,E1cg,Approximate,W5,,,"leucine, 5,5,5-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3222,CC(C[C@H](N)C(=O)O)C(F)(F)F,"InChI=1S/C6H10F3NO2/c1-3(6(7,8)9)2-4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3?,4-/m0/s1",pKa1,8.947,25,I=0.04,E1cg,Reliable,W5,,,"leucine, 5,5,5-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3223,CC(C)C[C@H](N)C(N)=O,"InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1",pKaH1,7.8,25,I=0.01,E3bg,Approximate,D10,, Other measurement: C19,Leucine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3224,CCOC(=O)[C@@H](N)CC(C)C,"InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1",pKaH1,7.57,25,"C=0.022, as hydrochloride",E3bh,Approximate,E5,,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3225,NC(N)=NCCOP(=O)(O)OC[C@H](N)C(=O)O,"InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1",pKaH1,~2,20,,E3bg,Uncertain,B39,,,Lombricine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3225,NC(N)=NCCOP(=O)(O)OC[C@H](N)C(=O)O,"InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1",pKa1,8.9,20,,E3bg,Uncertain,B39,,,Lombricine,['manual_inconsistent'],1,,perrin,,A,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,10.26,0,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,11.83,0,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.95,10,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,11.46,10,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.53,25,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.94,25,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.26,35,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.63,35,"I=2 (KBr), ""mixed"" constants",E3bg,Approximate,G60,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.12,20,"C=0.01, as dihydrochloride",E3bg,Uncertain,A14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.24,20,"C=0.01, as dihydrochloride",E3bg,Approximate,A14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,20 (assumed), +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.78,20,"C=0.01, as dihydrochloride",E3bg,Approximate,A14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.16,,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.18,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.79,25,"C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.15,25,D-isomer,E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25 (assumed), +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.16,25,D-isomer,E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25 (assumed), +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.81,25,D-isomer,E3bg,Approximate,E22,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.18,25,"C=0.04, as dihydrochloride, ""mixed"" constant",E3bh,Approximate,S14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,8.95,25,"C=0.04, as dihydrochloride, ""mixed"" constant",E3bh,Approximate,S14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.53,25,"C=0.04, as dihydrochloride, ""mixed"" constant",E3bh,Approximate,S14,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH2,2.18,25,No details,,,C43,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,8.95,25,No details,,,C43,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3226,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.53,25,No details,,,C43,,,L-Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.1,25,"I=0.15, ""mixed"" constant",E3bg,Approximate,L41,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.17,20,I=0.15,E3bg,Approximate,H38,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.2,20,I=0.15,E3bg,Approximate,H38,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.22,25,C=0.04,E3bh,Approximate,E25,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.27,25,C=0.04,E3bh,Approximate,E25,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.17,20,C=0.01,E3bg,Uncertain,A12,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.37,20,C=0.01,E3bg,Approximate,A12,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.13,10,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.73,10,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.125,25,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.28,25,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.125,30,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.15,30,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.12,40,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3230,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,8.92,40,I=0.05,E3bg,Approximate,P14,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3231,CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,"InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",pKaH1,3.2,,,,,B98,,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3231,CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,"InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",pKa1,7.5,,,,,B98,,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3232,CSCC[C@H](N)C(N)=O,"InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1",pKaH1,7.53,,"I=0.2, “mixed” constant",E3bg,Uncertain,C19,,,Methionine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.394,1,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,10.546,1,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.356,12.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,10.19,12.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.335,25,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.834,25,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.324,37.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.513,37.5,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.328,50,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.224,50,"(m), I=0.02 to 0.06 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.33,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.82,25,C=0.04,E3bh,Approximate,K34,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKaH1,2.24,20,C=0.0013,E3bg,Uncertain,A12,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3236,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.97,20,C=0.0013,E3bg,Approximate,A12,, For calculation of thermodynamic quantities from these results see ref. C45,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3237,N[C@@H](CCCC(F)(F)F)C(=O)O,"InChI=1S/C6H10F3NO2/c7-6(8,9)3-1-2-4(10)5(11)12/h4H,1-3,10H2,(H,11,12)/t4-/m0/s1",pKaH1,2.16,25,I=0.02 to 0.03,E1cg,Approximate,W5,,,"Norleucine, 6,6,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3237,N[C@@H](CCCC(F)(F)F)C(=O)O,"InChI=1S/C6H10F3NO2/c7-6(8,9)3-1-2-4(10)5(11)12/h4H,1-3,10H2,(H,11,12)/t4-/m0/s1",pKa1,9.463,25,I=0.02 to 0.03,E1cg,Reliable,W5,,,"Norleucine, 6,6,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.376,1,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,10.508,1,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.34,12.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,10.154,12.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.318,25,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.808,25,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.309,37.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.49,37.5,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.313,50,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.198,50,(m) I=0.01 to 0.09 (K1) 0.02 to 0.08 (K2),E1a,Reliable,S58,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.3,25,"For calculation of thermodynamic quantities from these results, C=0.04 see ref. C45",E3bh,Approximate,S12,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3238,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.78,25,"For calculation of thermodynamic quantities from these results, C=0.04 see ref. C45",E3bh,Approximate,S12,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3239,N[C@@H](CCC(F)(F)F)C(=O)O,"InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1",pKaH1,2.04,25,I=0.05,E1cg,Approximate,W5,,,"5,5,5-trifluoro- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3239,N[C@@H](CCC(F)(F)F)C(=O)O,"InChI=1S/C5H8F3NO2/c6-5(7,8)2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1",pKa1,8.916,25,I=0.05,E1cg,Reliable,W5,,,"5,5,5-trifluoro- Norvaline","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKaH1,1.705,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E1a,Reliable,B26,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.69,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E1a,Reliable,B26,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,10.755,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E1a,Reliable,B26,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.66,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,10.79,20,"C=0.01, as hydrobromide",E3bg,Approximate,A14,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKaH1,1.94,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E3bh,Approximate,S15,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.65,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E3bh,Approximate,S15,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3241,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,10.76,25,"C=0.0435, as hydrochloride, ""mixed"" constants",E3bh,Approximate,S15,,,Ornithine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.18,25,"I=0.05 to 0.20, C=4x10-3","E3bg, R4",Approximate,A60,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.58,25,"I=0.05 to 0.20, C=4x10-3",E3bh,Uncertain,M51,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.24,25,"I=0.05 to 0.20, C=4x10-3",E3bh,Approximate,M51,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.01,20,C=0.01,E3bg,Uncertain,A12,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.34,20,C=0.01,E3bg,Approximate,A12,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.16,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.15,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.13,25,Insufficient details,E3dg,Uncertain,L37,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.02,25,"I=0.11 (mainly NaClO4), concentration constant, -log f+/- taken = 0.10, C=0.05",O4,Approximate,H67,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3242,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKaH1,2.56,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,,,Phenylalanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O +perrin3243,N[C@@H](Cc1ccccc1Cl)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.23,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,N22,,,"phenylalanine, o-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3243,N[C@@H](Cc1ccccc1Cl)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,8.94,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,"phenylalanine, o-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24.4 (assumed), +perrin3244,N[C@@H](Cc1cccc(Cl)c1)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.17,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,N22,,,"phenylalanine, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3244,N[C@@H](Cc1cccc(Cl)c1)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,8.91,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,"phenylalanine, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24.4 (assumed), +perrin3245,N[C@@H](Cc1ccc(Cl)cc1)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.08,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,N22,,,"phenylalanine, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3245,N[C@@H](Cc1ccc(Cl)cc1)C(=O)O,"InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,8.96,24.4,"C=0.01-0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,N22,,,"phenylalanine, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24.4 (assumed), +perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKaH2,2.32,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKaH1,8.72,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa1,9.96,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa2,11.79,25,C=0.02,E3bh,Uncertain,M51,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKaH1,9.19,,No details,,Uncertain,S71,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3246,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa1,10.24,,No details,,Uncertain,S71,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3247,N[C@@H](Cc1ccccc1F)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.12,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,B55,,,"phenylalanine, o-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin3247,N[C@@H](Cc1ccccc1F)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,9.01,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B55,,,"phenylalanine, o-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, +perrin3248,N[C@@H](Cc1cccc(F)c1)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.1,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,B55,,,"phenylalanine, m-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin3248,N[C@@H](Cc1cccc(F)c1)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,8.98,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B55,,,"phenylalanine, m-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, +perrin3249,N[C@@H](Cc1ccc(F)cc1)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKaH1,2.13,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Uncertain,B55,,,"phenylalanine, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,24+1, +perrin3249,N[C@@H](Cc1ccc(F)cc1)C(=O)O,"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",pKa1,9.05,24,"C=0.02, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B55,,,"phenylalanine, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,24+1, +perrin3250,COc1ccc(C[C@H](N)C(=O)O)c(F)c1,"InChI=1S/C10H12FNO3/c1-15-7-3-2-6(8(11)5-7)4-9(12)10(13)14/h2-3,5,9H,4,12H2,1H3,(H,13,14)/t9-/m0/s1",pKaH1,2.12,23,I=0.1(NaCl),E3bg,Uncertain,B56,,,"phenylalanine, 2-fluoro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3250,COc1ccc(C[C@H](N)C(=O)O)c(F)c1,"InChI=1S/C10H12FNO3/c1-15-7-3-2-6(8(11)5-7)4-9(12)10(13)14/h2-3,5,9H,4,12H2,1H3,(H,13,14)/t9-/m0/s1",pKa1,9.03,23,I=0.1(NaCl),E3bg,Uncertain,B56,,,"phenylalanine, 2-fluoro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKaH1,3.12,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa1,8.17,25,"I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,B63,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3251,NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa1,8.32,25,C=0.02,E3bg,Approximate,P19,,,"phenylalanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3252,C[C@](N)(Cc1ccccc1)C(=O)O,"InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)/t10-/m0/s1",pKaH1,9.57,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3253,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",pKa1,9.12,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3253,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",pKa2,10.61,,No details,,Uncertain,S71,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,"InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1",pKaH1,1.99,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Uncertain,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,"InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1",pKa1,8.64,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Approximate,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3254,N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)O,"InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)/t8-/m0/s1",pKa2,10.26,,"C=0.01-0.02, I=0.1(NaCl), “mixed” constants",E3bg,Approximate,N22,,,"phenylalanine, p-sulphamyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3255,NC(=O)[C@@H](N)Cc1ccccc1,"InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1",pKaH1,7.22,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,Phenylalanine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3255,NC(=O)[C@@H](N)Cc1ccccc1,"InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1",pKaH1,7.45,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Phenylalanine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3256,NC(=NO)C(N)Cc1ccccc1,"InChI=1S/C9H13N3O/c10-8(9(11)12-13)6-7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)",pKaH1,7.06,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,"dL-Phenylalanine, amidoxime-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3257,NNC(=O)C(N)Cc1ccccc1,"InChI=1S/C9H13N3O/c10-8(9(13)12-11)6-7-4-2-1-3-5-7/h1-5,8H,6,10-11H2,(H,12,13)",pKaH1,7.06,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,"dL-Phenylalanine, hydrazide-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3259,COC(=O)C(N)Cc1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3",pKaH1,7,25,"I=0.05 to 0.20, C=0.004","E3bg, R4",Approximate,A60,,,DL-Phenylalanine methyl ester,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin3261,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKaH1,2.1,,No details given,,Uncertain,R37,,,Phenylamino-n-propylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3261,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKa1,4.25,,No details given,,Uncertain,R37,,,Phenylamino-n-propylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3261,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKa2,7.15,,No details given,,Uncertain,R37,,,Phenylamino-n-propylphosphonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3262,NC(C(=O)O)c1ccccc1,"InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)",pKaH1,1.83,25,C=4x10-4,O6,Approximate,S41,,,Phenylglycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3262,NC(C(=O)O)c1ccccc1,"InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)",pKa1,4.39,25,C=0.005,E3bg,Approximate,S41,,,Phenylglycine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3263,CC(=O)c1cccc(C(N)C(=O)O)c1,"InChI=1S/C10H11NO3/c1-6(12)7-3-2-4-8(5-7)9(11)10(13)14/h2-5,9H,11H2,1H3,(H,13,14)",pKaH1,1.14,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3263,CC(=O)c1cccc(C(N)C(=O)O)c1,"InChI=1S/C10H11NO3/c1-6(12)7-3-2-4-8(5-7)9(11)10(13)14/h2-5,9H,11H2,1H3,(H,13,14)",pKa1,3.93,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-acetyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3264,NC(C(=O)O)c1cccc(Cl)c1,"InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)",pKaH1,1.05,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3264,NC(C(=O)O)c1cccc(Cl)c1,"InChI=1S/C8H8ClNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)",pKa1,3.93,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3265,NC(C(=O)O)c1ccc(Cl)cc1,"InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)",pKaH1,1.46,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3265,NC(C(=O)O)c1ccc(Cl)cc1,"InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)",pKa1,4.04,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, p-chloro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3266,N#Cc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H8N2O2/c10-5-6-2-1-3-7(4-6)8(11)9(12)13/h1-4,8H,11H2,(H,12,13)",pKaH1,0.28,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3266,N#Cc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H8N2O2/c10-5-6-2-1-3-7(4-6)8(11)9(12)13/h1-4,8H,11H2,(H,12,13)",pKa1,3.78,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-cyano-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3267,COc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKaH1,1.68,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3267,COc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H11NO3/c1-13-7-4-2-3-6(5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKa1,4.135,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3268,COc1ccc(C(N)C(=O)O)cc1,"InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKaH1,2.08,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3268,COc1ccc(C(N)C(=O)O)cc1,"InChI=1S/C9H11NO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKa1,5.096,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, p-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3269,Cc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKaH1,1.89,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3269,Cc1cccc(C(N)C(=O)O)c1,"InChI=1S/C9H11NO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKa1,4.6,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3270,Cc1ccc(C(N)C(=O)O)cc1,"InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKaH1,1.97,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3270,Cc1ccc(C(N)C(=O)O)cc1,"InChI=1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)",pKa1,4.85,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, p-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3271,NC(C(=O)O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)",pKaH1,0.06,25,C=4x10-4,O6,Approximate,S41,,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3271,NC(C(=O)O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)",pKa1,3.752,25,C=0.005,E3bg,Approximate,S41,,,"phenylglycine, m-nitro-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3272,CCOC(=O)C(N)c1ccccc1,"InChI=1S/C10H13NO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2,11H2,1H3",pKaH1,2.08,25,C=10-4,O6,Approximate,S41,,,Phenylglycine ethyl ester,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3273,CCOC(=O)C(N)c1cccc(C(C)=O)c1,"InChI=1S/C12H15NO3/c1-3-16-12(15)11(13)10-6-4-5-9(7-10)8(2)14/h4-7,11H,3,13H2,1-2H3",pKaH1,1.02,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-acetyl- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3274,CCOC(=O)C(N)c1cccc(Cl)c1,"InChI=1S/C10H12ClNO2/c1-2-14-10(13)9(12)7-4-3-5-8(11)6-7/h3-6,9H,2,12H2,1H3",pKaH1,0.91,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-chloro- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3275,CCOC(=O)C(N)c1ccc(Cl)cc1,"InChI=1S/C10H12ClNO2/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3",pKaH1,1.39,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, p-chloro- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3276,CCOC(=O)C(N)c1cccc(C#N)c1,"InChI=1S/C11H12N2O2/c1-2-15-11(14)10(13)9-5-3-4-8(6-9)7-12/h3-6,10H,2,13H2,1H3",pKaH1,0.15,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-cyano- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3277,CCOC(=O)C(N)c1cccc(OC)c1,"InChI=1S/C11H15NO3/c1-3-15-11(13)10(12)8-5-4-6-9(7-8)14-2/h4-7,10H,3,12H2,1-2H3",pKaH1,1.67,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-methoxy- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3278,CCOC(=O)C(N)c1ccc(OC)cc1,"InChI=1S/C11H15NO3/c1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8/h4-7,10H,3,12H2,1-2H3",pKaH1,2.85,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, p-methoxy- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3279,CCOC(=O)C(N)c1cccc(C)c1,"InChI=1S/C11H15NO2/c1-3-14-11(13)10(12)9-6-4-5-8(2)7-9/h4-7,10H,3,12H2,1-2H3",pKaH1,2.19,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-methyl- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3280,CCOC(=O)C(N)c1ccc(C)cc1,"InChI=1S/C11H15NO2/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7,10H,3,12H2,1-2H3",pKaH1,2.57,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, p-methyl- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3281,CCOC(=O)C(N)c1cccc([N+](=O)[O-])c1,"InChI=1S/C10H12N2O4/c1-2-16-10(13)9(11)7-4-3-5-8(6-7)12(14)15/h3-6,9H,2,11H2,1H3",pKaH1,-0.17,25,C=10-4,O6,Approximate,S41,,,"phenylglycine, m-nitro- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKaH1,2.08,25,"C I=0.007, I=0.15, ""mixed"" constants",E3bg,Approximate,O8,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa1,5.65,25,"C I=0.007, I=0.15, ""mixed"" constants",E3bg,Approximate,O8,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa3,9.74,25,"C I=0.007, I=0.15, ""mixed"" constants",E3bg,Approximate,O8,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa1,5.67,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3283,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa3,9.69,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,O-Phosphoserine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,2.011,1,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,11.296,1,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.964,12.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.972,12.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.952,25,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.64,25,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.95,37.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.342,37.5,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.958,50,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.064,50,"(m) I=0.02 to 0.06 (K1), 0.02 to 0.05 (K2)",E1a,Reliable,S55,,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.9,20,C=0.01,E3bg,Uncertain,A12,Thermodynamic quantities are derived from the results,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3287,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.71,20,C=0.01,E3bg,Approximate,A12,Thermodynamic quantities are derived from the results,,Proline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3288,C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6+/m1/s1",pKaH1,3.04,25,"c approx. 0.03, ""mixed"" constant",E3bh,Uncertain,M35,,,"L-Proline, D-alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3288,C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6+/m1/s1",pKa1,8.38,25,"c approx. 0.03, ""mixed"" constant",E3bh,Uncertain,M35,,,"L-Proline, D-alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.69,25,Insufficient details,E3bg,Approximate,D11,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKaH1,2.81,25,C=0.01,E3dh,Approximate,G53,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.65,25,C=0.01,E3dh,Approximate,G53,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKaH1,2.97,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.48,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.5,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKaH1,2.84,25,Insufficient details,E3bh,Uncertain,M35,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3289,NCC(=O)N1CCC[C@H]1C(=O)O,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",pKa1,8.53,25,Insufficient details,E3bh,Uncertain,M35,,,"proline, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.712,5,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.4462,15,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.2,25,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,9.9704,35,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,9.7551,45,"(m), I=0.008 to 0.06","E1ch, R4",Reliable,D5,Thermodynamic quantities are derived from the results,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.21,25,I=0.01 to 0.02,E3bg,Approximate,D10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.12,25,I=0.01 to 0.02,E3bg,Approximate,D10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.11,25,I=0.017,E3bg,Approximate,D6,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.35,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.18,25,"C=0.1, ""mixed"" constants",E3bh,Approximate,C41,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.24,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3291,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.01,25,"C=0.01, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,B20,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKa1,8.8,25,C=0.01,E3bg,Approximate,D11,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKaH1,2.98,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKa1,8.57,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKa1,8.59,25,"I=0.16(KNO3) ""mixed"" constant",E3bg,Approximate,M18,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKaH1,2.76,25,C=0.05,E3bh,Approximate,L28,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3292,CN(CC(=O)O)C(=O)CN,"InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10)",pKa1,8.61,25,C=0.05,E3bh,Approximate,L28,,,"sarcosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.296,1,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.88,1,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.232,12.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.542,12.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.186,25,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.208,25,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.154,37.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.904,37.5,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.132,50,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.628,50,"(m), I=0.02 to 0.06 (K1), 0.015 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.25,20,"I=0.15, concentration constant",E3bg,Approximate,H38,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.01,20,"I=0.15, concentration constant",E3bg,Approximate,H38,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.15,25,C=0.04,E3bh,Approximate,K34,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.21,25,C=0.04,E3bh,Approximate,K34,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.17,20,C=0.01,E3bg,Uncertain,A12,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.27,20,C=0.01,E3bg,Approximate,A12,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.27,10,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.57,10,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.23,19.5,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.35,19.5,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.21,25,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.15,25,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.19,30,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.02,30,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.17,40,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.78,40,I=0.05,E3bg,Approximate,P14,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.12,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Uncertain,F25,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3294,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.02,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,, Other measurement: L37,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,3.0066,5,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9965,10,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9889,15,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9831,20,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9808,25,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9789,30,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9787,35,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9805,40,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9863,45,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.9924,50,"(m), I=0.01 to 0.1",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKa1,8.38,25,C=0.02,E3bg,Approximate,P19,,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKaH1,2.92,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3295,NCC(=O)N[C@@H](CO)C(=O)O,"InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/t3-/m0/s1",pKa1,8.1,25,"C=0.002, I=0.15 (KCl), concentration constants",E3bg,Approximate,F25,,,"serine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3296,NC(=O)[C@@H](N)CO,"InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7)/t2-/m0/s1",pKaH1,7.3,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Serine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3297,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,7.1,25,"I=0.15, ""mixed"" constant",E3dg,Approximate,L39,,,Serine methyl ester,['manual_inconsistent'],1,,perrin,,AH,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.2,1,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.748,1,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.132,12.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.42,12.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.088,25,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.1,25,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.07,37.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,8.812,37.5,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.055,50,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,8.548,50,"(m), I=0.02 to 0.05 (K1), 0.02 to 0.06 (K2)",E1a,Reliable,S55,Thermodynamic quantities are derived from the results, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.17,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9,25,"I=0.1(NaCl), concentration constants",E3bg,Approximate,V11,, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.1,25,"I=0.11 (mainly NaClO4), concentration constant, -log+/- taken=0.10, C=0.05",O4,Approximate,H67,, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3298,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.59,25,"As above, but in D2O, taking pK of thymol blue in D2O=2.05",O4,Approximate,H67,, Other measurement: L37,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,D2O +perrin3300,N[C@H](C(=O)O)[C@H](O)C(F)(F)F,"InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/m0/s1",pKaH1,1.55,25,I=0.03 to 0.06,E1cg,Approximate,W5,,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3300,N[C@H](C(=O)O)[C@H](O)C(F)(F)F,"InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/m0/s1",pKa2,12.65,25,I=0.03 to 0.06,E1cg,Approximate,W5,,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3300,N[C@H](C(=O)O)[C@H](O)C(F)(F)F,"InChI=1S/C4H6F3NO3/c5-4(6,7)2(9)1(8)3(10)11/h1-2,9H,8H2,(H,10,11)/t1-,2-/m0/s1",pKa1,7.781,25,I=0.03 to 0.06,E1cg,Reliable,W5,,,"threonine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.43,25,C=0.025,E3bh,Approximate,S13,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.44,25,C=0.025,E3bh,Approximate,S13,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.4,26,C=0.013,E3bg,Uncertain,R4,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.4,26,C=0.013,E3bg,Uncertain,R4,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.18,20,C=0.005,E3bg,Uncertain,A12,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.57,20,C=0.005,E3bg,Approximate,A12,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.266,,No details,,,S47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3301,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.372,,No details,,,S47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3302,NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1",pKaH1,8.06,25,C=0.004,E3bg,Approximate,P19,,,"tryptophan, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3303,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,"InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1",pKaH1,7.55,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Tryptophanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3303,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,"InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1",pKaH1,7.5,,No details,,Uncertain,H60,,,Tryptophanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKaH1,2.18,20,C=0.005,E3bg,Uncertain,A14,," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa1,9.21,20,C=0.005,E3bg,Approximate,A14,," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), +perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa2,10.47,20,C=0.005,E3bg,Approximate,A14,," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), +perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa1,9.11,25,"I=0.16, ""mixed"" constants",E3b,Approximate,E7,," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa2,10.13,25,"I=0.16, ""mixed"" constants",E3b,Approximate,E7,," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKaH1,2.6,,"I=0.16, ""mixed"" constants",O,,F21,," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa1,9.5,,"I=0.16, ""mixed"" constants",O,,F21,," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3304,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa2,10.3,,"I=0.16, ""mixed"" constants",O,,F21,," Values of pKs of individual species are also obtained spectroscopically. + - The twelve ""microscopic"" ionization constants are derived in ref. M21",Tyrosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3306,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,"InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKaH1,2.17,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3306,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,"InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa1,6.45,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3306,N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O,"InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa2,7.6,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3307,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O,"InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKaH1,2.12,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3307,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O,"InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa1,6.47,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3307,N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)O,"InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa2,7.62,25,No details,,Uncertain,W42,,,"tyrosine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKaH1,2.12,25,,"E3b, quinh.",Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa1,6.48,25,,"E3b, quinh.",Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa2,7.82,25,,"E3b, quinh.",Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKaH1,2.1,40,,E3bh,Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa1,6.45,40,,E3bh,Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3308,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1",pKa2,7.45,40,,E3bh,Uncertain,D1,,,"tyrosine, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1",pKaH1,2.98,20,C=0.005,E3bg,Approximate,D36,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1",pKa1,8.4,20,C=0.005,E3bg,Approximate,D36,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1",pKa2,10.35,20,C=0.005,E3bg,Approximate,D36,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3309,NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1",pKa1,8.24,25,C=0.002,E3bg,Approximate,P19,,,"tyrosine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3311,COc1ccc(C[C@H](N)C(=O)O)cc1,"InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1",pKa1,9.27,25,"I=0.16, ""mixed"" constant",E3b,Approximate,E7,,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3311,COc1ccc(C[C@H](N)C(=O)O)cc1,"InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1",pKaH1,2.21,25,"I=0.16, ""mixed"" constant","E3bg, R4",Approximate,M21,,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,AH,, +perrin3311,COc1ccc(C[C@H](N)C(=O)O)cc1,"InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1",pKa1,9.35,25,"I=0.16, ""mixed"" constant","E3bg, R4",Approximate,M21,,,"tyrosine, O-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin,,A,, +perrin3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1",pKaH1,3.52,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Approximate,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1",pKa1,7.68,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Approximate,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1",pKa2,9.8,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Uncertain,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3312,N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1",pKa3,10.26,25,"C=0.02, I=0.3(NaCl), ""mixed"" constants",E3bh,Uncertain,G51,,,"tyrosine, tyrosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKaH1,7.57,,"I=0.2, ""mixed"" constant",E3bg,Uncertain,C19,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKaH1,7.48,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKa1,9.89,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKaH1,8.05,2.5,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3313,NC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1",pKa1,10.2,2.5,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3314,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1",pKaH1,7.33,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3314,CCOC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1",pKa1,9.8,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,M21,,,Tyrosine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3315,CCOC(=O)[C@@H](N)Cc1ccc(OC)cc1,"InChI=1S/C12H17NO3/c1-3-16-12(14)11(13)8-9-4-6-10(15-2)7-5-9/h4-7,11H,3,8,13H2,1-2H3/t11-/m0/s1",pKaH1,7.31,25,"I=0.16, ""mixed"" constant",E3bg,Approximate,M21,,,"tyrosine, O-methyl- ethyl ester-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.32,1,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,10.413,1,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.297,12.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,10.064,12.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.286,25,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.719,25,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.292,37.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.405,37.5,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.31,50,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.124,50,"(m) I=0.02 to 0.1 (K1), 0.02 to 0.09 (K2)",E1a,Reliable,S58,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.26,25,C=0.04,E3bh,Approximate,K34,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.68,25,C=0.04,E3bh,Approximate,K34,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.17,20,C=0.01,E3bg,Approximate,A12,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.75,20,C=0.01,E3bg,Approximate,A12,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.61,25,"I=0.15(KNO3), ""mixed"" constant",E3bg,Approximate,L45,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.46,30,"I=0.15(KNO3), ""mixed"" constant",E3bg,Approximate,L45,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3317,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.15,40,"I=0.15(KNO3), ""mixed"" constant",E3bg,Approximate,L45,," For calculation of thermodynamic quantities from these results see ref. C45 + - Other measurements: P13, S47",Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH1,3.15,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.18,25.1,"I=0.16, concentration constants",E3bg,Approximate,K55,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH1,3.17,25,"I=0.16, concentration constants",,,C43,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.25,25,"I=0.16, concentration constants",,,C43,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.22,25,"I=0.16(KNO3), ""mixed"" constant",E3bg,Approximate,M18,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH1,2.28,,No details,,Uncertain,S47,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3318,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.3,,No details,,Uncertain,S47,,,"valine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3320,CC(C)(S)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKaH1,2,not_stated,C=0.005,E3bg,Uncertain,P4,,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3320,CC(C)(S)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKa1,8,not_stated,C=0.005,E3bg,Uncertain,P4,,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3320,CC(C)(S)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKa2,10.5,not_stated,C=0.005,E3bg,Uncertain,P4,,,"valine, β-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3322,CC([C@H](N)C(=O)O)C(F)(F)F,"InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2?,3-/m0/s1",pKaH1,1.54,25,I=0.05,E1cg,Uncertain,W5,,,"valine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3322,CC([C@H](N)C(=O)O)C(F)(F)F,"InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2?,3-/m0/s1",pKa1,8.102,25,I=0.05,E1cg,Reliable,W5,,,"valine, 4,4,4-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,25 (assumed), +perrin3323,CC(C)[C@H](N)C(N)=O,"InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1",pKaH1,8,,"I=0.2, “mixed” constant",E3bg,Uncertain,C19,,,Valine amide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKaH1,4.2,25,"I=0.1, ""mixed"" constants",O5,Approximate,M40,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKa1,8.66,25,"I=0.1, ""mixed"" constants",O5,Approximate,M40,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKa2,13,25,"I=0.1, ""mixed"" constants",O5,Uncertain,M40,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,25 (assumed), +perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKaH1,4.23,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3330,Cc1ncc(CO)c(C=O)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",pKa1,8.7,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3331,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",pKaH1,<2.5,25,"I=0.15(NaCl), ""mixed"" constant",E3bg,Uncertain,W38,,,Pyridoxal 5-phosphate,['manual_inconsistent'],1,,perrin,,AH,, +perrin3331,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",pKa1,4.14,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal 5-phosphate,['manual_inconsistent'],1,,perrin,,A,25 (assumed), +perrin3331,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",pKa2,6.2,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal 5-phosphate,['manual_inconsistent'],1,,perrin,,A,25 (assumed), +perrin3331,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",pKa3,8.69,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxal 5-phosphate,['manual_inconsistent'],1,,perrin,,A,25 (assumed), +perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKaH2,2.5,25,"I=0.15(NaCl), ""mixed"" constant",E3bg,Uncertain,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKaH1,3.69,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKa1,5.76,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKa2,8.61,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,25 (assumed), +perrin3333,Cc1ncc(COP(=O)(O)O)c(CN)c1O,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",pKa3,10.92,25,"I=0.15(NaCl), ""mixed"" constants",E3bg,Approximate,W38,,,Pyridoxamine 5-phosphate,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,25 (assumed), +perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKaH1,5,25,"I=0.15(NaCl), “mixed” constants",E3bg,Approximate,W38,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKa1,8.96,25,"I=0.15(NaCl), “mixed” constants",E3bg,Approximate,W38,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKb,9.21,,No details,,Uncertain,S81,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,B,, +perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKaH1,5,16.5,"C=10-4, I not stated",O5,Uncertain,L67,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,16.5+0.5, +perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKa1,8.97,16.5,"C=10-4, I not stated",O5,Uncertain,L67,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,16.5+0.5, +perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKaH1,4.72,,No details,E,Uncertain,H36,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKa1,8.96,,No details,E,Uncertain,H36,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKaH1,4.74,,No details,O5,Uncertain,R31,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3334,Cc1ncc(CO)c(CO)c1O,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",pKa1,9.4,,No details,O5,Uncertain,R31,,,Pyridoxine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,10.02,10,"I low, but not stated",E3bg,Approximate,H30,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.69,25,"I low, but not stated",E3bg,Approximate,H30,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.4,40,"I low, but not stated",E3bg,Approximate,H30,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.94,20,C=0.001,E3bg,Approximate,A15,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKaH1,-0.2,not_stated,C=0.001,O6,Uncertain,M44,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.8,not_stated,Insufficient details,E,Uncertain,M44,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKaH1,1.7,not_stated,pK taken equal to pH for 50% max. fluorescence,,Very uncertain,K65,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3335,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,10.2,not_stated,pK taken equal to pH for 50% max. fluorescence,,Very uncertain,K65,,,Riboflavin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.58,10,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.48,25,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.34,40,I=0.005,E3bg,Approximate,H29,Thermodynamic quantities are derived from the results,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.63,25,"""Mixed"" constant, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.6,38,"""Mixed"" constant, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.49,20,C=0.01,E3bg,Approximate,A15,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.38,25,C=0.05,E3b,Approximate,L26,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.45,,No details,,Uncertain,L13,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKa1,12.5,,No details,,Uncertain,L13,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.6,25,No details,E3bh,Uncertain,O4,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.3,not_stated,No details,E3b,Uncertain,L27,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKa1,12.5,not_stated,No details,E3b,Uncertain,L27,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3338,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.52,25,No details,E3bg,Approximate,I15,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],"InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKaH1,2.25,20,Taking 0.01M KOH as pH 12.16,E3bg,Approximate,P21,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,KOH +perrin3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],"InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKa1,12.86,20,No details,O7,Approximate,P21,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],"InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKaH1,2.14,,No details,O,Uncertain,S74,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3340,Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-],"InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKa1,12.5,,No details,O,Uncertain,S74,,,Adenosine 1-oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.65,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.88,25,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.5,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.82,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.56,,"“Mixed” constants, I=0.15(NaCl)",,,K69,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,6.06,,"“Mixed” constants, I=0.15(NaCl)",,,K69,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKaH1,0.89,25,"“Mixed” constants, C=0.025",E3b,Uncertain,L26,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.7,25,"“Mixed” constants, C=0.025",E3b,Approximate,L26,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,25 (assumed), +perrin3342,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,6.01,25,"“Mixed” constants, C=0.025",E3b,Unknown,L26,,,Adenosine-3'-phosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,25 (assumed), +perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,<2,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Very uncertain,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,<2,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Very uncertain,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,<2,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Very uncertain,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.5,38,"“Mixed” constants, I=0.15(NaCl)",E3bg,Approximate,A55,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.1,25,I=0.1(NaCl),Not stated,Uncertain,B78,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3344,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.5,25,I=0.1(NaCl),Not stated,Uncertain,B78,, Determinations of pKs of ATP are in error because of complex formation with alkali metal ions; see ref. S52,Adenosine-5'-triphosphoric acid,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,A,, +perrin3347,Nc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C9H13N3O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2,10H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKaH1,3.11,not_stated,In aq. HCl solutions,O6,Uncertain,W16,,,5-Aminouridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin3349,CCCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C13H20FN3O4/c1-2-3-4-15-12-8(14)6-17(13(20)16-12)11-5-9(19)10(7-18)21-11/h6,9-11,18-19H,2-5,7H2,1H3,(H,15,16,20)/t9-,10+,11+/m0/s1",pKaH1,2.21,not_stated,In aq. HCl solutions,O5,Uncertain,W17,,,N-n-Butyl-5-fluoro-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.1,not_stated,In 0.025M acetate buffers,O5,Uncertain,F30,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,>13,not_stated,Ionization of sugar group,O6,Uncertain,F30,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.15,,No details,O,Uncertain,C44,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.22,25,"C=0.05, as sulphate, ""mixed"" constant",E3b,Uncertain,L26,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,12.3,25,"C=0.05, as sulphate, ""mixed"" constant",E3b,Uncertain,L26,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3350,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.11,not_stated,"I=0.05, ""mixed"" constant",O5,Uncertain,F29,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3358,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1",pKaH1,3.58,not_stated,,O6,Uncertain,W17,,,"N,N-Dimethylcytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3359,CN(C)c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,"InChI=1S/C11H17N3O4/c1-13(2)9-3-4-14(11(17)12-9)10-5-7(16)8(6-15)18-10/h3-4,7-8,10,15-16H,5-6H2,1-2H3/t7-,8+,10+/m0/s1",pKaH1,3.75,not_stated,,O6,Uncertain,W17,,,"N,N-Dimethyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3360,CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C11H16FN3O4/c1-2-13-10-6(12)4-15(11(18)14-10)9-3-7(17)8(5-16)19-9/h4,7-9,16-17H,2-3,5H2,1H3,(H,13,14,18)/t7-,8+,9+/m0/s1",pKaH1,2.21,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,N-Ethyl-5-fluoro-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin3361,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,"InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1",pKaH1,2.26,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluorocytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin3362,Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1",pKaH1,2.39,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HCl +perrin3363,CN(C)c1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C11H16FN3O4/c1-14(2)10-6(12)4-15(11(18)13-10)9-3-7(17)8(5-16)19-9/h4,7-9,16-17H,3,5H2,1-2H3/t7-,8+,9+/m0/s1",pKaH1,1.89,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,"5-Fluoro-N,N-dimethyl-2'-deoxycytidine","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin3364,CNc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,"InChI=1S/C10H14FN3O5/c1-12-8-4(11)2-14(10(18)13-8)9-7(17)6(16)5(3-15)19-9/h2,5-7,9,15-17H,3H2,1H3,(H,12,13,18)/t5-,6-,7-,9-/m1/s1",pKaH1,2.05,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-N-methylcytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin3365,CNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C10H14FN3O4/c1-12-9-5(11)3-14(10(17)13-9)8-2-6(16)7(4-15)18-8/h3,6-8,15-16H,2,4H2,1H3,(H,12,13,17)/t6-,7+,8+/m0/s1",pKaH1,2.14,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-N-methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin3366,CCCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C12H18FN3O4/c1-2-3-14-11-7(13)5-16(12(19)15-11)10-4-8(18)9(6-17)20-10/h5,8-10,17-18H,2-4,6H2,1H3,(H,14,15,19)/t8-,9+,10+/m0/s1",pKaH1,2.19,not_stated,In aq. HCl solutions,O6,Uncertain,W17,,,5-Fluoro-N-propyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,HCl +perrin3367,Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7+,8-,9?/m1/s1",pKaH1,3.78,not_stated,In 0.025M acetate buffers,O5,Uncertain,F30,, The same values were found for D-galactosyl- D-arabinosyl- and D-xylosyl-derivatives (see ref. F32),1-D-Glucopyranosylcytosine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3367,Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C10H15N3O6/c11-5-1-2-13(10(18)12-5)9-8(17)7(16)6(15)4(3-14)19-9/h1-2,4,6-9,14-17H,3H2,(H2,11,12,18)/t4-,6-,7+,8-,9?/m1/s1",pKaH2,>13,not_stated,In 0.025M acetate buffers,O6,Uncertain,F30,, The same values were found for D-galactosyl- D-arabinosyl- and D-xylosyl-derivatives (see ref. F32),1-D-Glucopyranosylcytosine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,1.6,25,C=0.025,E3b,Uncertain,L26,,,Guanosine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.21,25,C=0.025,E3b,Approximate,L26,,,Guanosine,['manual_inconsistent'],1,,perrin,,A,, +perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.33,20,C=0.002,E3bg,Approximate,A15,,,Guanosine,['manual_inconsistent'],1,,perrin,,A,, +perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.2,,No details,O,Uncertain,C44,,,Guanosine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3369,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.5,,No details,O,Uncertain,C44,,,Guanosine,['manual_inconsistent'],1,,perrin,,A,, +perrin3376,CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/t5-,7-,8-,9-/m1/s1",pKaH1,3.88,not_stated,,O5,Uncertain,W17,,,N-Methylcytidine,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3378,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,"InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1",pKaH1,4.21,not_stated,In 0.025M acetate buffers,O5,Uncertain,F32,,,5-Methylcytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3378,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,"InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1",pKaH2,>13,not_stated,In 0.025M acetate buffers,O6,Uncertain,F32,,,5-Methylcytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3379,Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N,"InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1",pKaH1,4.4,,No details,,Uncertain,C44,,,5-Methylcytidylic acid,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3380,CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,"InChI=1S/C10H15N3O4/c1-11-8-2-3-13(10(16)12-8)9-4-6(15)7(5-14)17-9/h2-3,6-7,9,14-15H,4-5H2,1H3,(H,11,12,16)/t6-,7+,9+/m0/s1",pKaH1,3.97,not_stated,In acetate buffers,O5,Uncertain,W17,,,N-Methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3381,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,"InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1",pKaH1,4.33,not_stated,In 0.025M acetate buffers,O5,Uncertain,F32,,,5-Methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3381,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,"InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1",pKaH2,>13,not_stated,In 0.025M acetate buffers,O6,Uncertain,F32,,,5-Methyl-2'-deoxycytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKaH1,<2.5,20,C=0.01,E3bg,Uncertain,A15,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa3,>11,20,C=0.01,E3bg,Uncertain,A15,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa1,5.7,20,C=0.01,E3bg,Approximate,A15,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,20 (assumed), +perrin3382,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa1,6,18,C=0.01,E3bh,Uncertain,O3,,,Xanthosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,18+0.5, +perrin3383,C=CC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-",pKaH1,3,not_stated,"In titrate-phosphate buffers, 11% in methanol, unstable in solution +The pKs of other verdins are comparable",O5,Very uncertain,G46,,,Biliverdin,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3384,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,"InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1",pKaH1,1.9,,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Chlorin e6,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin3385,COC(=O)CCC1=C(C)c2cc3[nH]c(cc3C)cc3[nH]c(cc4nc(cc1n2)C(CCC(=O)OC)=C4C)c(CCC(=O)OC)c3C,"InChI=1S/C36H40N4O6/c1-19-14-23-15-28-20(2)24(8-11-34(41)44-5)31(38-28)17-30-22(4)26(10-13-36(43)46-7)33(40-30)18-32-25(9-12-35(42)45-6)21(3)29(39-32)16-27(19)37-23/h14-18,37-38H,8-13H2,1-7H3",pKaH1,1.4,,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Chlorin p6 trimethyl ester,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin3386,CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,"InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",pKaH1,7.13,20,"I=0.005 (K1), I=0.1 (K2), “mixed” constants",O5,Uncertain,N20,,,Coproporphyrin I,['manual_inconsistent'],1,,perrin,,AH,20+0.5, +perrin3386,CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C,"InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)",pKaH2,4.2,20,"I=0.005 (K1), I=0.1 (K2), “mixed” constants",O5,Uncertain,N20,,,Coproporphyrin I,['manual_inconsistent'],1,,perrin,,AH,20+0.5, +perrin3389,CCC1=C(C)C(=O)NC1=Cc1[nH]c(C=C2N=C(CC3NC(=O)C(CC)=C3C)C(C)=C2CCC(=O)O)c(CCC(=O)O)c1C,"InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h14-15,26,35H,7-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)",pKaH1,4,not_stated,"In citrate-phosphate buffers, 11% in methanol",O5,Uncertain,G46,,,Mesobiliviolin,['manual_no_smiles'],1,,perrin,,AH,, methanol +perrin3395,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,34-35H,2,8,10-11H2,1,3-7H3,(H,37,38)/t19-,23-/m0/s1",pKaH(unknown),1.5,,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Phyllochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin3395,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,34-35H,2,8,10-11H2,1,3-7H3,(H,37,38)/t19-,23-/m0/s1",pKaH1,4.6,,From phase distribution studies,,Very uncertain,P32,,,Phyllochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin3395,C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,34-35H,2,8,10-11H2,1,3-7H3,(H,37,38)/t19-,23-/m0/s1",pKaH2,2.1,,From phase distribution studies,,Very uncertain,P32,,,Phyllochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin3396,CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h12-15,34-35H,8-11H2,1-7H3,(H,37,38)",pKaH1,5,,From phase distribution studies,,Very uncertain,P32,," For pKs of porphyrins and porphyrin esters, solubilized in aqueous detergent solutions, see ref. P32",Phylloporphyrin,['manual_inconsistent'],1,,perrin,,AH,, +perrin3396,CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCC(=O)O)=C4C)c(C)c3CC,"InChI=1S/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h12-15,34-35H,8-11H2,1-7H3,(H,37,38)",pKaH2,2.5,,From phase distribution studies,,Very uncertain,P32,," For pKs of porphyrins and porphyrin esters, solubilized in aqueous detergent solutions, see ref. P32",Phylloporphyrin,['manual_inconsistent'],1,,perrin,,AH,, +perrin3397,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,"InChI=1S/C31H36N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,19,23,32,34H,7-10H2,1-6H3,(H,36,37)/t19-,23-/m0/s1",pKaH1,4.5,,From phase distribution studies,,Very uncertain,P32,,,Pyrrochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin3397,CCC1=C(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC,"InChI=1S/C31H36N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,19,23,32,34H,7-10H2,1-6H3,(H,36,37)/t19-,23-/m0/s1",pKaH2,2,,From phase distribution studies,,Very uncertain,P32,,,Pyrrochlorin,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin3398,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,"InChI=1S/C31H34N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,32,35H,7-10H2,1-6H3,(H,36,37)",pKaH1,4.5,,From phase distribution studies,,Very uncertain,P32,,,Pyrroporphyrin,['manual_inconsistent'],1,,perrin,,AH,, +perrin3398,CCC1=C(C)c2cc3nc(cc4cc(C)c(cc5[nH]c(cc1n2)c(C)c5CC)[nH]4)C(CCC(=O)O)=C3C,"InChI=1S/C31H34N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,32,35H,7-10H2,1-6H3,(H,36,37)",pKaH2,2,,From phase distribution studies,,Very uncertain,P32,,,Pyrroporphyrin,['manual_inconsistent'],1,,perrin,,AH,, +perrin3399,C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)/C1=C/O)C=C1N=C(C(CC(=O)O)=C3NC(=C2)C(C)C3CCC(=O)O)C(C(=O)O)=C1C,"InChI=1S/C34H34N4O7/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23/h6,11-14,16,20,37,39H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b22-14-,24-11?,25-12?,26-13?,32-21?",pKaH1,1.6,57,Estimated from potentiometric titration in glacial acetic acid,,Very uncertain,P33,,,Rhodin g7,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,, +perrin3402,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,"InChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)",pKaH1,3.7,,From phase distribution studies,,Very uncertain,P32,,,Rhodoporphyrin,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin3402,CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)O)C(CCC(=O)O)=C3C,"InChI=1S/C32H34N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,34,36H,7-10H2,1-6H3,(H,37,38)(H,39,40)",pKaH2,1.2,,From phase distribution studies,,Very uncertain,P32,,,Rhodoporphyrin,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin3403,CC[C@H]1[C@H](Cc2[nH]c(/C=C3\N=C(C[C@@H]4NC(=O)[C@H](CC)[C@H]4C)C(C)=C3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@@H]1C,"InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1",pKaH1,7.6,not_stated,"I=0.1, in veronal-acetate buffers, 11% in methanol",O5,Uncertain,G46,,,Stercobilin,['manual_inconsistent'],1,,perrin,,AH,, methanol +perrin3404,C=CC1=C(C)C(CC2=N/C(=C/c3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,"InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15+",pKaH1,7.2,not_stated,"I=0.1, in veronal-acetate buffers, 11% in methanol",O5,Uncertain,G46,,,d-Urobilin,"['cirpy_name1', 'manual_only_one']",2,,perrin,,AH,, methanol +perrin3405,CCC1=C(C)C(CC2=N/C(=C\c3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,"InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-",pKaH1,7.4,not_stated,"I=0.1, in veronal-acetate buffers, 11% in methanol",O5,Uncertain,G46,,,i-Urobilin,['manual_inconsistent'],1,,perrin,,AH,, methanol +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),6.77,0,Probably pKb,E,,M50,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),6.47,20,Probably pKb,E,,M50,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),8.04,15.5,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.75,23.9,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.71,25.5,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.5,29,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.35,39,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.19,51,Probably pKb,"E3bg, R4",Approximate,Z3,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.66,25,Variation of optical rotation with pH,,Uncertain,V9,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3407,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pK(unknown),7.81,25,κ=4.5,C2,Uncertain,A59,,,D-Glucosamine,['manual_inconsistent'],1,,perrin,,other,, +perrin3409,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1",pKaH1,9.39,30,I=0.05,E3bg,Approximate,J23,,,N-Methylglucamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3409,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1",pKaH1,9.62,28,"I=0.1, ""mixed"" constant, pH-dependence of optical rotation",E3bg,Uncertain,J23,,,N-Methylglucamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3410,CN(CC(=O)O)C(=N)NP(=O)(O)O,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",pKaH1,2.7,37,There may be another pK near2,E3bh,Uncertain,M41,,,Phosphocreatine,['manual_inconsistent'],1,,perrin,,AH,, +perrin3410,CN(CC(=O)O)C(=N)NP(=O)(O)O,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",pKa1,4.5,37,There may be another pK near2,E3bh,Uncertain,M41,,,Phosphocreatine,['manual_inconsistent'],1,,perrin,,A,, +perrin3410,CN(CC(=O)O)C(=N)NP(=O)(O)O,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",pKa2,~12,37,There may be another pK near2,E3bh,Uncertain,M41,,,Phosphocreatine,['manual_inconsistent'],1,,perrin,,A,37 (assumed), +perrin3410,CN(CC(=O)O)C(=N)NP(=O)(O)O,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",pKa1,4.7,not_stated,C=0.005,E3bg,Uncertain,F18,,,Phosphocreatine,['manual_inconsistent'],1,,perrin,,A,, +perrin3411,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKaH1,-6.1,<25,Monoprotonated species,O6,Uncertain,G30,,,Acetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3412,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKaH1,-7.2,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3412,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKaH1,-3.7,,From plot of pk versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3413,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.15,22,"In aq. H2SO4 solutions, taking pk of p-nitroaniline=0.99",O6,Uncertain,F20,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+5,H2SO4 +perrin3413,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.15,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3414,O=C(C=Cc1ccccc1)c1ccccc1,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,pKaH1,-5.73,25,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 +perrin3414,O=C(C=Cc1ccccc1)c1ccccc1,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,pKaH1,-5.68,22,H2SO4 solutions,O6,Uncertain,H53,,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,H2SO4 +perrin3414,O=C(C=Cc1ccccc1)c1ccccc1,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H,pKaH1,-5.53,22,D2SO4 solutions,O6,Uncertain,H53,,,"acetophenone, benzal-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,22+2,D2SO4 +perrin3415,CC(=O)c1cccc(Br)c1,"InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3",pKaH1,-6.9,25,In aq. solutions,O6,Uncertain,S78,,,"acetophenone, m-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3416,CC(=O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",pKaH1,-6.52,not_stated,"In aq. solutions, taking pk of 4-nitroaniline=0.99",O6,Uncertain,F19,,,"acetophenone, p-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3417,CC(=O)c1cccc(Cl)c1,"InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3",pKaH1,-7.01,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3418,CC(=O)c1ccc(Cl)cc1,"InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",pKaH1,-6.52,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3419,CC(=O)c1c(C)cccc1C,"InChI=1S/C10H12O/c1-7-5-4-6-8(2)10(7)9(3)11/h4-6H,1-3H3",pKaH1,-7.8,26,In aq. H2SO4 solutions1,O6,Uncertain,S18,,,"acetophenone, 2,6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin3420,CCOc1cccc(C(C)=O)c1,"InChI=1S/C10H12O2/c1-3-12-10-6-4-5-9(7-10)8(2)11/h4-7H,3H2,1-2H3",pKaH1,-6.7,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3421,CCOc1ccc(C(C)=O)cc1,"InChI=1S/C10H12O2/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3",pKaH1,-4.9,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3422,CCc1ccc(C(C)=O)cc1,"InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3",pKaH1,-5.61,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3423,CC(=O)c1ccc(F)cc1,"InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",pKaH1,-6.06,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3424,CC(=O)c1cccc(O)c1,"InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3",pKaH1,-6.59,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3425,CC(=O)c1ccc(O)cc1,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",pKaH1,-4.73,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3426,COc1cccc(C(C)=O)c1,"InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3",pKaH1,-6.7,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3427,COc1ccc(C(C)=O)cc1,"InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3",pKaH1,-4.81,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3428,CC(=O)c1cccc(C)c1,"InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3",pKaH1,-6.02,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3429,CC(=O)c1ccc(C)cc1,"InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3",pKaH1,-5.47,not_stated,"In aq. H2SO4 solutions, taking pk of 4-nitroaniline=0.99",O6,Uncertain,F19,,,"acetophenone, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3430,CC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3",pKaH1,-7.62,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, m-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3431,CC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3",pKaH1,-7.94,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,"acetophenone, p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3432,CC(=O)c1c(C)cc(C)cc1C,"InChI=1S/C11H14O/c1-7-5-8(2)11(10(4)12)9(3)6-7/h5-6H,1-4H3",pKaH1,-7.6,25,"Estimated from pKs of 2,6-dimethyl-p-methyl- and acetophenone",,Uncertain,S18,,,"acetophenone, 2,4,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp., +perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKaH1(enol),-5,25,"In aq. H2SO4 solutions, rapid flow, bromine reaction",,Uncertain,S37,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKaH1(keto),-6.1,25,"In aq. H2SO4 solutions, rapid flow, bromine reaction",,Uncertain,S37,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25 (assumed),H2SO4 +perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.93,25,"C~0.4, concentration constant",E3bg,Uncertain,C12,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,room_temp., +perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.95,25,C=3x10-3,E3dh,Approximate,E18,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3433,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.95,30,C=3x10-3,E3bg,Approximate,I16,,,Acetylacetone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,, +perrin3435,COc1ccccc1,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-6.51,,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A78,,,Anisole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3436,c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54,InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H,pKaH1,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthanthrene,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 +perrin3437,O=c1c2ccc3cccc4c(=O)c5ccc6cccc1c6c5-c2c34,InChI=1S/C22H10O2/c23-21-13-5-1-3-11-7-9-16-19(17(11)13)20-15(21)10-8-12-4-2-6-14(18(12)20)22(16)24/h1-10H,pKaH1,-7.9,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthanthrone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 +perrin3438,c1ccc2cc3ccccc3cc2c1,InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,pKaH1,-7.8,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthracene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3440,O=C1c2ccccc2Cc2ccccc21,"InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2",pKaH1,-5.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Anthrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3441,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-7.1,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3441,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-5.1,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3442,O=Cc1cccc(Cl)c1,InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H,pKaH1,-7.68,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, m-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3443,O=Cc1ccc(Cl)cc1,InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,pKaH1,-7.26,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3444,COc1ccc(C=O)cc1,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",pKaH1,-5.54,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3445,Cc1ccccc1C=O,"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3",pKaH1,-6.5,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, o-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3446,Cc1cccc(C=O)c1,"InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3",pKaH1,-7.06,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, m-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3447,Cc1ccc(C=O)cc1,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",pKaH1,-6.32,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3448,O=Cc1ccc([N+](=O)[O-])cc1,InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,pKaH1,-8.45,25,In aq. H2SO4 solutions,O6,Uncertain,Y4,,,"benzaldehyde, p-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3449,CCc1cc(CC)c(C=O)c(CC)c1,"InChI=1S/C13H18O/c1-4-10-7-11(5-2)13(9-14)12(6-3)8-10/h7-9H,4-6H2,1-3H3",pKaH1,-5,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S19,,,"benzaldehyde, 2,4,6-triethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room temp.,H2SO4 +perrin3450,CC(C)c1cc(C(C)C)c(C=O)c(C(C)C)c1,"InChI=1S/C16H24O/c1-10(2)13-7-14(11(3)4)16(9-17)15(8-13)12(5)6/h7-12H,1-6H3",pKaH1,-5.2,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S19,,,"benzaldehyde, 2,4,6-triisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,Room temp.,H2SO4 +perrin3451,Cc1cc(C)c(C=O)c(C)c1,"InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3",pKaH1,-4.7,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S19,,,"benzaldehyde, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,Room temp.,H2SO4 +perrin3452,NC(=O)c1ccccc1,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",pKaH1,-2.16,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,Benzamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3453,NC(=O)c1cccc(Br)c1,"InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.75,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3454,NC(=O)c1ccc(Br)cc1,"InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.47,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3455,NC(=O)c1cccc(Cl)c1,"InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.59,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 +perrin3456,NC(=O)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.47,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3457,CN(C)C(=O)c1ccccc1,"InChI=1S/C9H11NO/c1-10(2)9(11)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,-1.62,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3458,NC(=O)c1ccc(F)cc1,"InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.24,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3459,COc1cccc(C(N)=O)c1,"InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-2.35,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3460,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.8,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3461,CNC(=O)c1ccccc1,"InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)",pKaH1,-2.13,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3462,Cc1cccc(C(N)=O)c1,"InChI=1S/C8H9NO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-2.15,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3463,Cc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-2.01,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3464,NC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-3.07,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, m-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3465,NC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-3.23,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,"benzamide, p-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3466,c1ccc2cc3c(ccc4ccccc43)cc2c1,InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H,pKaH1,-7.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzanthracene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3467,O=C1c2ccccc2-c2cccc3cccc1c23,InChI=1S/C17H10O/c18-17-14-8-2-1-7-12(14)13-9-3-5-11-6-4-10-15(17)16(11)13/h1-10H,pKaH1,-3.2,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzanthrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3468,CCCCOc1ccccc1,"InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3",pKaH1,-6.99,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, n-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3469,CCC(C)Oc1ccccc1,"InChI=1S/C10H14O/c1-3-9(2)11-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3",pKaH1,-5.36,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, s-butoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin3470,CCOc1ccccc1,"InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3",pKaH1,-6.44,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3471,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3472,CC(C)COc1ccccc1,"InChI=1S/C10H14O/c1-9(2)8-11-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",pKaH1,-6.69,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, isobutoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3473,CC(C)Oc1ccccc1,"InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3",pKaH1,-5.8,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3474,COc1ccccc1,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-6.54,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3475,CCCCCOc1ccccc1,"InChI=1S/C11H16O/c1-2-3-7-10-12-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3",pKaH1,-7.4,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, pentyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3476,CCCOc1ccccc1,"InChI=1S/C9H12O/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",pKaH1,-6.4,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"benzene, n-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3477,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-7.26,22,"Sulphuric acid solutions, formation of mono-cation",O6,Uncertain,F20,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+5,Sulphuric acid +perrin3477,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-7.18,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3477,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-7.26,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3478,O=C(O)c1ccccc1Br,"InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.75,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3479,O=C(O)c1cccc(Br)c1,"InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.65,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3480,CC(C)(C)c1ccccc1C(=O)O,"InChI=1S/C11H14O2/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKaH1,-7.66,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3481,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKaH1,-6.9,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3482,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKaH1,-5.95,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3483,O=C(O)c1cccc(C(=O)O)c1,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKaH1,-7.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3484,O=C(O)c1ccc(C(=O)O)cc1,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKaH1,-7.51,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3485,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.68,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3486,O=C(O)c1cccc(Cl)c1,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.73,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3487,O=C(O)c1ccc(Cl)cc1,"InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.48,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3488,CCOc1ccccc1C(=O)O,"InChI=1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-6.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3489,CCOc1cccc(C(=O)O)c1,"InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-7.56,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3490,CCOc1ccc(C(=O)O)cc1,"InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-6.61,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3491,CCc1ccccc1C(=O)O,"InChI=1S/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-7.15,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3492,CCc1ccc(C(=O)O)cc1,"InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)",pKaH1,-6.92,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 +perrin3493,O=C(O)c1ccccc1F,"InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.6,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3494,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.62,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3495,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.3,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3496,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKaH1,-6.78,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3497,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKaH1,-7.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3498,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKaH1,-6.67,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3499,O=C(O)c1ccccc1I,"InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.78,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3500,O=C(O)c1cccc(I)c1,"InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.64,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3501,O=C(O)c1ccc(I)cc1,"InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKaH1,-7.5,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3502,CC(C)c1ccccc1C(=O)O,"InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3,(H,11,12)",pKaH1,-7.23,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3503,COc1ccccc1C(=O)O,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-6.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3504,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-7.45,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3505,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-6.68,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3506,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-7.13,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3506,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-7.4,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3507,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-7.19,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3508,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKaH1,-6.92,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3509,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKaH1,-7.03,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3510,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKaH1,-7.97,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3511,O=C(O)c1ccc(-c2ccccc2)cc1,"InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)",pKaH1,-6.9,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,"benzoic acid, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3512,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKaH1,-7.4,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,S17,,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3512,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKaH1,-7.5,60,"Similar values were obtained for 4-ethyl-2,6-dimethyl- and 4-isopropyl-2,6-dimethyl- benzoic acids",O6,Uncertain,S17,,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3514,c1ccc2c(c1)cc1cccc3c4cccc5cccc(c54)c2c13,InChI=1S/C24H14/c1-2-10-18-16(6-1)14-17-9-5-12-20-19-11-3-7-15-8-4-13-21(22(15)19)24(18)23(17)20/h1-14H,pKaH1,-8.3,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzoperylene,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,,H2SO4 +perrin3515,O=c1cc2c3cccc4cc5ccccc5c(c5cccc(c1=O)c25)c43,InChI=1S/C24H12O2/c25-20-12-19-16-8-3-6-14-11-13-5-1-2-7-15(13)23(21(14)16)17-9-4-10-18(22(17)19)24(20)26/h1-12H,pKaH1,-6,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzoperylenequinone,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,,H2SO4 +perrin3516,O=C(c1ccccc1)c1ccccc1,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-6,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3517,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H,pKaH1,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Benzopyrene,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 +perrin3518,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKaH2,-9.5,25,In aq. H2SO4 solutions,O6,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3518,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKaH1,-7,25,In aq. H2SO4 solutions,O6,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3518,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa1,2.73,25,In aq. H2SO4 solutions,O5,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 +perrin3518,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa2,5.18,25,In aq. H2SO4 solutions,O5,Uncertain,S35,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,,H2SO4 +perrin3519,CC1(C)CCCOc2ccccc21,"InChI=1S/C12H16O/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3",pKaH1,-1.94,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,"1-Benzoxepin, 2,3,4,5-tetrahydro-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3520,Cc1cc(C)c(CO)c(C)c1,"InChI=1S/C10H14O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3",pKaH1,-17.38,26,"In H2SO4 + acetic acid solutions, using C0 acidity function",O6,Uncertain,D27,,,"benzyl, 2,4,6-trimethyl- alcohol-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,26+1,H2SO4 + acetic acid +perrin3521,O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1,InChI=1S/C19H14O/c20-19(17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H,pKaH1,-6.31,25,,O6,Uncertain,H19,,,"biphenyl, p-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3, +perrin3522,CC1(C)[C@@H]2CC[C@]1(C)[C@](O)(c1ccccc1)C2,"InChI=1S/C16H22O/c1-14(2)13-9-10-15(14,3)16(17,11-13)12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3/t13-,15+,16-/m1/s1",pKaH1,-9.75,26,"In H2SO4 solutions (unstable), using C0 acidity function",O6,Uncertain,D27,,,"borneol, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,26+1,H2SO4 +perrin3523,CC(C)(C)O,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",pKaH1,-3.8,25,Rate of formation of N-t-butylacrylamide in aq. H2SO4 solutions,Kin,Uncertain,D26,,,t-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3524,CCCC(=O)c1ccccc1,"InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",pKaH1,-6.33,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,Z7,,,p-nitroaniline-Butyrophenone,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,room_temp.,H2SO4 +perrin3525,O=C1CCC1,InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2,pKaH1,-9.5,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclobutanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3526,O=C1CCCCCC1,InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2,pKaH1,-6.6,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cycloheptanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3527,O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,pKaH1,-6.8,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclohexanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3528,O=C1CCCCCCC1,InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2,pKaH1,-6.2,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclooctanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3529,O=C1CCCC1,InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,pKaH1,-7.5,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Cyclopentanone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3530,CC(=O)CC(C)(C)O,"InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3",pKaH1,0.52,25,"I=1, from pH dependence of equilibrium with mesityl oxide",,Uncertain,P53,,,Diacetone alcohol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3532,c1ccc2c(c1)c1ccc3ccc4ccc5ccc6c7ccccc7c2c2c1c3c4c5c62,InChI=1S/C32H16/c1-3-7-22-20(5-1)24-15-13-18-11-9-17-10-12-19-14-16-25-21-6-2-4-8-23(21)29(22)32-30(24)27(18)26(17)28(19)31(25)32/h1-16H,pKaH1,-8.7,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Dibenzocoronene,"['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,,H2SO4 +perrin3533,c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34,InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H,pKaH1,-5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Dibenzopyrene,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 +perrin3533,c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34,InChI=1S/C24H14/c1-2-8-18-16(6-1)14-17-13-12-15-7-5-11-20-19-9-3-4-10-21(19)24(18)23(17)22(15)20/h1-14H,pKaH2,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Dibenzopyrene,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 +perrin3535,CCCCOCCCC,"InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3",pKaH1,-5.4,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"di-n-butyl, ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,room_temp.,H2SO4 +perrin3536,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-3.59,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3539,CC(C)OC(C)C,"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",pKaH1,-4.3,25,In aq. H2SO4 solutions,Solvent extraction ,Uncertain,A76,,,Di-isopropyl ether,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,room_temp.,H2SO4 +perrin3539,CC(C)OC(C)C,"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3",pKaH1,-1.05,,From plot of pk versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Di-isopropyl ether,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3540,Cc1cc(C)c(C(O)c2c(C)cc(C)cc2C)c(C)c1,"InChI=1S/C19H24O/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10,19-20H,1-6H3",pKaH1,-6.6,25,"In aq. H2SO4 solutions, Co acidity function",O6,Uncertain,D27,,,Dimesitylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,25+1,H2SO4 +perrin3541,COC,InChI=1S/C2H6O/c1-3-2/h1-2H3,pKaH1,-3.83,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,Dimethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3542,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,pKaH1,-13.6,18,"H2SO4 solutions, pK of 4-toluyhnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"2,4-Dinitrochlorobenzene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 +perrin3543,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",pKaH1,-12.66,18,"H2SO4 solutions, pK of 4-toluyhnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"2,4-Dinitrotoluene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 +perrin3544,C1COCCO1,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,pKaH1,-2.92,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,"1,4-Dioxan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3544,C1COCCO1,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,pKaH1,-4.3,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,"1,4-Dioxan","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid +perrin3545,OC(c1ccccc1)c1ccccc1,"InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H",pKaH1,-13.3,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,Diphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,26+1,H2SO4 +perrin3546,CC(C)(C)c1ccc(C(O)c2ccc(C(C)(C)C)cc2)cc1,"InChI=1S/C21H28O/c1-20(2,3)17-11-7-15(8-12-17)19(22)16-9-13-18(14-10-16)21(4,5)6/h7-14,19,22H,1-6H3",pKaH1,-13.2,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"diphenylcarbinol, 4,4'-di-t-butyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3547,OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H",pKaH1,-13.96,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"diphenylcarbinol, 4,4'-dichloro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3548,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.71,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"diphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3549,Cc1ccccc1C(O)c1ccccc1C,"InChI=1S/C15H16O/c1-11-7-3-5-9-13(11)15(16)14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3",pKaH1,-12.45,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"diphenylcarbinol, 2,2'-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3550,Cc1ccc(C(O)c2ccc(C)cc2)cc1,"InChI=1S/C15H16O/c1-11-3-7-13(8-4-11)15(16)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3",pKaH1,-10.4,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,," For visually estimated pKs of some 4-monosubstituted-diphenylcarbinols, see ref. D28","diphenylcarbinol, 4,4'-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3551,CCCOCCC,"InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3",pKaH1,-4.4,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"di-n-propyl, ether-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,Room temp.,H2SO4 +perrin3552,COCCOC,"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",pKaH1,-2.97,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"ethane, 1,2-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,Room temp.,H2SO4 +perrin3553,CCCCOCC,"InChI=1S/C6H14O/c1-3-5-6-7-4-2/h3-6H2,1-2H3",pKaH1,-4.12,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"ethyl, n-butyl ether-",['manual_no_smiles'],1,,perrin,,AH,Room temp.,H2SO4 +perrin3554,CCOC(C)(C)C,"InChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3",pKaH1,-2.84,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,"ethyl, t-butyl ether-",['manual_no_smiles'],1,,perrin,,AH,Room temp.,H2SO4 +perrin3555,CCOC(C)=O,"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",pKaH1,-5.1,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Ethyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3556,CCOC(=O)c1ccccc1,"InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",pKaH1,-7.37,not_stated,In aq. H2SO4 solutions,O6,Uncertain,H47,,,Ethyl benzoate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3557,O=c1cc(-c2ccccc2)oc2ccccc12,InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,pKaH1,-1.3,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,Flavone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3558,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,"InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3",pKaH1,-0.9,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3559,COc1cc(C)c(-c2cc(=O)c3ccccc3o2)c(C)c1,"InChI=1S/C18H16O3/c1-11-8-13(20-3)9-12(2)18(11)17-10-15(19)14-6-4-5-7-16(14)21-17/h4-10H,1-3H3",pKaH1,-1.8,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 4-methoxy-2',6'-dimethyl-",['manual_no_smiles'],1,,perrin,,AH,,H2SO4 +perrin3560,Cc1cc(C)c(-c2oc3ccccc3c(=O)c2C)c(C)c1,"InChI=1S/C19H18O2/c1-11-9-12(2)17(13(3)10-11)19-14(4)18(20)15-7-5-6-8-16(15)21-19/h5-10H,1-4H3",pKaH1,-2.57,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 3,2',4',6'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3561,Cc1cc(C)c(-c2cc(=O)c3ccccc3o2)c(C)c1,"InChI=1S/C18H16O2/c1-11-8-12(2)18(13(3)9-11)17-10-15(19)14-6-4-5-7-16(14)20-17/h4-10H,1-3H3",pKaH1,-2.17,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,D16,,,"flavone, 2',4',6'-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3561a,Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C15H10O3.ClHO4/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14;2-1(3,4)5/h1-9H,(H-,16,17);(H,2,3,4,5)",pKaH1,4.34,19,"C=0.01, concentration constants, rapid titration, in 10% ethanol, neutral form changes on standing",E3d,Uncertain,K65a,,,"flavylium, perchlorate, 4',7-dihydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,10% ethanol +perrin3561a,Oc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1.[O-][Cl+3]([O-])([O-])[O-],"InChI=1S/C15H10O3.ClHO4/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14;2-1(3,4)5/h1-9H,(H-,16,17);(H,2,3,4,5)",pKa1,7.49,19,"C=0.01, concentration constants, rapid titration, in 10% ethanol, neutral form changes on standing",E3d,Uncertain,K65a,,,"flavylium, perchlorate, 4',7-dihydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,A,,10% ethanol +perrin3562,OC1c2ccccc2-c2ccccc21,"InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H",pKaH1,-14,26,"In H2SO4 solutions, Co acidity function",O6,Uncertain,D27,,,"fluorene, 9-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,26+1,H2SO4 +perrin3563,CC1(O)c2ccccc2-c2ccccc21,"InChI=1S/C14H12O/c1-14(15)12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2-9,15H,1H3",pKaH1,-16.6,26,"In H2SO4 + acetic acid solutions, using, acidity functions",O6,Uncertain,D27,,,"fluorene, 9-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,26+1,H2SO4 + acetic acid +perrin3564,C=O,InChI=1S/CH2O/c1-2/h1H2,pKaH1,-5.7,23.4,Estimated from pK2 and isoelectric pH,E3bh,Very uncertain,W1,,,Formaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3564,C=O,InChI=1S/CH2O/c1-2/h1H2,pKa1,12.2,23.4,Estimated from pK2 and isoelectric pH,E3bh,Uncertain,W1,,,Formaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3565,NC(=O)c1ccco1,"InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)",pKaH1,-2.61,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,2-Furamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3566,C1CCOC1,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,pKaH1,-2.08,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,"furan, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3567a,C[C@@H]1O[C@@H](CC1)C,"InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3/t5-,6+",pKaH1,-2.44,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,"furan, tetrahydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3567b,C[C@@H]1O[C@H](CC1)C,"InChI=1S/C6H12O/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1",pKaH1,-2.65,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,"furan, tetrahydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3568,CC1CCCO1,"InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3",pKaH1,-2.65,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,"furan, tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3569,O=Cc1ccco1,InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,pKaH1,-6.5,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Furfural,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3570,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKaH1,-7.3,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,2-Furoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3572,C1CCCOCC1,InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2,pKaH1,-2.02,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A77,,,Hexamethylene oxide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,room_temp.,H2SO4 +perrin3573,CC(C)C(=O)c1ccccc1,"InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3",pKaH1,-6.84,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,Z7,,,Isobutyrophenone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,room_temp.,H2SO4 +perrin3575,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-4.1,,Rate of oxidation by chromium (vi) oxide in aq. H2SO4 solutions,Kin,Uncertain,R26,,,Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3575,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-3.2,25,"In aq. H2SO4 solutions, taking of 2,4-dichloro-6-nitroaniline=-3.22 +This value is doubtful: see discussion in ref. A76",O6,Uncertain,B18,,,Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3576,CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,"InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3",pKaH1,-3.45,not_stated,aq. H2SO4 solutions,O6,Uncertain,E28,,,β-Lapachone,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin3577,CC(=O)C=C(C)C,"InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3",pKaH1,0.25,25,I=0.2 (HClO4),Distribution,Uncertain,P52,,,Mesityl oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 +perrin3579,CCCCOC,"InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3",pKaH1,-3.5,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl n-butyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3580,COC(C)(C)C,"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",pKaH1,-2.89,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl t-butyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3581,CC(=O)C(C)(C)C,"InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3",pKaH1,-7.1,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Methyl t-butyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3582,C=C1c2ccccc2C(=O)c2ccccc21,"InChI=1S/C15H10O/c1-10-11-6-2-4-8-13(11)15(16)14-9-5-3-7-12(10)14/h2-9H,1H2",pKaH1,-3.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Methyleneanthrone,"['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin3583,CCOC,"InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3",pKaH1,-3.82,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl ethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3584,CCC(C)=O,"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3",pKaH1,-7.2,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Methyl ethyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3585,COC(C)C,"InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3",pKaH1,-3.47,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl isopropyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3586,CC(=O)C(C)C,"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3",pKaH1,-7.1,25,In aq. H2SO4 solutions,O6,Uncertain,C2,,,Methyl isopropyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3587,CCCOC,"InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3",pKaH1,-3.79,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Methyl n-propyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3588,O=C1c2ccccc2C(=O)c2cc3ccccc3cc21,InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h1-10H,pKaH1,-8.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Naphthacenequinone,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 +perrin3589,c1ccc(Cc2ccc3ccccc3c2)cc1,"InChI=1S/C17H14/c1-2-6-14(7-3-1)12-15-10-11-16-8-4-5-9-17(16)13-15/h1-11,13H,12H2",pKaH1,-6.03,25,"In H2SO4, pK of 4-nitroaniline=0.99",O6,Uncertain,H19,,,"naphthalene, β-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+3,H2SO4 +perrin3591,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKaH1,-7.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S76,,,α-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3592,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKaH1,-7.08,not_stated,In aq. H2SO4 solutions,O6,Uncertain,S79,,,β-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3593,O=C1C=CC(=O)c2ccccc21,InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,pKaH1,-7.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,p-Naphthoquinone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 +perrin3594,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pKaH1,-5.71,25,In aq. H2SO4 solutions,O6,Uncertain,S78,,,β-Naphthyl methyl ketone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3595,O=[N+]([O-])c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,pKaH1,-11.26,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 +perrin3595,O=[N+]([O-])c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,pKaH1,-11,,No details,Cryoscopy,Uncertain,G11,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3595,O=[N+]([O-])c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,pKaH1,-10.4,,From plot of pK versus shift of OD vibrational band of CH3OD,,Very uncertain,G37,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3596,CC(C)(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H13NO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7H,1-3H3",pKaH1,-10.2,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 +perrin3597,O=[N+]([O-])c1cccc(Cl)c1,InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,pKaH1,-12.15,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 +perrin3598,O=[N+]([O-])c1ccc(Cl)cc1,InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,pKaH1,-11.56,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 +perrin3599,O=[N+]([O-])c1cccc(F)c1,InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,pKaH1,-12.15,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3600,O=[N+]([O-])c1ccc(F)cc1,InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,pKaH1,-11.5,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,"Nitrobenzene, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,18+2,H2SO4 +perrin3601,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKaH1,-9.18,not_stated,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,G25,,,p-Nitrophenol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3602,Cc1cccc([N+](=O)[O-])c1,"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3",pKaH1,-10.84,18,"H2SO4 solutions, pK of 4-toluylnitracidium ion taken=-10.34",O6,Uncertain,B91,,,3-Nitrotoluene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 +perrin3603,Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3",pKaH1,-10.34,18,H2SO4 solutions,O6,Uncertain,B91,,,4-Nitrotoluene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,18+2,H2SO4 +perrin3605,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H,pKaH1,-5.2,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Perylene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3606,O=c1ccc2c3ccc(=O)c4cccc(c5cccc1c52)c43,InChI=1S/C20H10O2/c21-17-9-7-13-14-8-10-18(22)16-6-2-4-12(20(14)16)11-3-1-5-15(17)19(11)13/h1-10H,pKaH1,-5.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,"3,10-Perylenequinone-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,,H2SO4 +perrin3607,O=C1C(=O)c2ccccc2-c2ccccc21,InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,pKaH1,-7.1,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Phenanthraquinone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 +perrin3608,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKaH1,-7.04,0,In aq. H2SO4 solutions,O6,Uncertain,A75,,,Phenol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3608,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKaH1,-6.64,0,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A76,,,Phenol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3609,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKaH1,-7.59,22,"Sulphuric acid solutions, formation of mono-cation",O6,Uncertain,F20,,,Phenylacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+5,Sulphuric acid +perrin3611,O=C1NCc2ccccc21,"InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)",pKaH1,-2.1,25,In aq. H2SO4 solutions,O6,Uncertain,E9,,,Phthalimidine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,,H2SO4 +perrin3613,CCC(=O)c1ccccc1,"InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3",pKaH1,-6.4,25,"In aq. H2SO4 solutions, taking pK of p-nitroaniline=0.99",O6,Uncertain,Z7,,,Propiophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,room_temp.,H2SO4 +perrin3614,C1CCOCC1,InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2,pKaH1,-2.79,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A74,,,"pyran, tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,room_temp.,H2SO4 +perrin3615,c1ccc2c(c1)cc1ccc3cc4c5ccccc5cc5ccc6cc2c1c3c6c54,InChI=1S/C30H16/c1-3-7-23-17(5-1)13-19-9-11-22-16-26-24-8-4-2-6-18(24)14-20-10-12-21-15-25(23)27(19)29(22)30(21)28(20)26/h1-16H,pKaH1,-7.5,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Pyranthrene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3616,c1cc2ccc3cccc4ccc(c1)c2c34,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,pKaH1,-8.2,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Pyrene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3617,O=c1ccocc1,InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,0.1,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,4-Pyrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, ethanol +perrin3618,Cc1cc(=O)cc(C)o1,"InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3",pKaH1,0.49,25,No details,,Uncertain,H12,,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3618,Cc1cc(=O)cc(C)o1,"InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3",pKaH1,0.44,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin3619,O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1,InChI=1S/C17H12O2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H,pKaH1,-0.26,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,"4-Pyrone, 2,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin3620,Cc1cc(=O)cc(-c2ccccc2)o1,"InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3",pKaH1,0.26,25,Esterification of phenylacetic acid in ethanol,Kin,Uncertain,J11,,,"4-Pyrone, 2-methyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, ethanol +perrin3621,c1ccc2cc3cc4ccccc4cc3cc2c1,InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H,pKaH1,-6.6,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Tetracene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3622,C1CCSC1,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,pKaH1,-5.1,25,In aq. H2SO4 solutions,O6,Uncertain,A78,,,"thiophene, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3622,C1CCSC1,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,pKaH1,-4.52,25,In aq. H2SO4 solutions,Solvent extraction,Uncertain,A78,,,"thiophene, tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,H2SO4 +perrin3623,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.63,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,26+1,H2SO4 +perrin3624,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-1.24,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3625,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H14N2O5/c22-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)20(23)24)16-8-12-18(13-9-16)21(25)26/h1-13,22H",pKaH1,-12.9,26,"C~10-5, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4-dinitro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3626,COc1ccc(C(O)(c2ccc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1,"InChI=1S/C26H30O8/c1-28-16-8-10-19(21(12-16)31-4)26(27,20-11-9-17(29-2)13-22(20)32-5)25-23(33-6)14-18(30-3)15-24(25)34-7/h8-15,27H,1-7H3",pKaH1,5.85,15,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,6,2',4',2"",4""-heptamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3627,COc1ccc(C(O)(c2ccc(OC)cc2OC)c2ccc(OC)cc2OC)c(OC)c1,"InChI=1S/C25H28O7/c1-27-16-7-10-19(22(13-16)30-4)25(26,20-11-8-17(28-2)14-23(20)31-5)21-12-9-18(29-3)15-24(21)32-6/h7-15,26H,1-6H3",pKaH1,3.29,15,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,2',4',2"",4""-hexamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3627,COc1ccc(C(O)(c2ccc(OC)cc2OC)c2ccc(OC)cc2OC)c(OC)c1,"InChI=1S/C25H28O7/c1-27-16-7-10-19(22(13-16)30-4)25(26,20-11-8-17(28-2)14-23(20)31-5)21-12-9-18(29-3)15-24(21)32-6/h7-15,26H,1-6H3",pKaH1,3.9,100,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,2',4',2"",4""-hexamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3628,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.4,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3629,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.24,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3630,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.15,26,"C=10-5, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3631,COc1ccc(C(O)(c2ccccc2OC)c2ccc(OC)cc2OC)c(OC)c1,"InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3",pKaH1,1.82,15,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,2',4',2""-pentamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3631,COc1ccc(C(O)(c2ccccc2OC)c2ccc(OC)cc2OC)c(OC)c1,"InChI=1S/C24H26O6/c1-26-16-10-12-19(22(14-16)29-4)24(25,18-8-6-7-9-21(18)28-3)20-13-11-17(27-2)15-23(20)30-5/h6-15,25H,1-5H3",pKaH1,2.49,100,,O3,Uncertain,K50,,,"triphenylcarbinol, 2,4,2',4',2""-pentamethoxy-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3632,CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1,"InChI=1S/C31H40O/c1-28(2,3)22-10-16-25(17-11-22)31(32,26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21,32H,1-9H3",pKaH1,-6.5,25,"In aq. H2SO4 solutions, C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-tri-t-butyl-",['manual_no_smiles'],1,,perrin,,AH,25+1,H2SO4 +perrin3633,OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)c1cccc(Cl)c1,"InChI=1S/C19H13Cl3O/c20-16-7-1-4-13(10-16)19(23,14-5-2-8-17(21)11-14)15-6-3-9-18(22)12-15/h1-12,23H",pKaH1,-11.03,26,"C=10-5, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 3,3',3""-trichloro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3634,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H",pKaH1,-7.74,26,"C=10-7 to 10-7, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-trichloro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3635,CC(C)c1ccc(C(O)(c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cc1,"InChI=1S/C28H34O/c1-19(2)22-7-13-25(14-8-22)28(29,26-15-9-23(10-16-26)20(3)4)27-17-11-24(12-18-27)21(5)6/h7-21,29H,1-6H3",pKaH1,-6.54,26,"C=10-5 to 10-6, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-triisopropyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3636,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.82,26,"In H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3637,Cc1ccccc1C(O)(c1ccccc1C)c1ccccc1C,"InChI=1S/C22H22O/c1-16-10-4-7-13-19(16)22(23,20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15,23H,1-3H3",pKaH1,-3.4,26,"C~10-7, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 2,2',2""-trimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3638,Cc1cccc(C(O)(c2cccc(C)c2)c2cccc(C)c2)c1,"InChI=1S/C22H22O/c1-16-7-4-10-19(13-16)22(23,20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21/h4-15,23H,1-3H3",pKaH1,-6.35,26,"C=10-5 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 3,3',3""-trimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3639,Cc1ccc(C(O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1,"InChI=1S/C22H22O/c1-16-4-10-19(11-5-16)22(23,20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15,23H,1-3H3",pKaH1,-3.56,26,"C=10-7 to 10-8, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-trimethyl-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3640,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-16.27,26,"C=10-5 to 10-6, in H2SO4 solutions, using C0 acidity function",O6,Uncertain,D27,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin,,AH,26+1,H2SO4 +perrin3641,CC(C)(C)c1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C23H23Cl/c1-22(2,3)18-14-16-21(17-15-18)23(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3",pKaH1,-6.1,25,"In aq. H2SO4 solutions, C0 acidity function",O6,Uncertain,D27,,,"triphenylchloromethane, 4-t-butyl-",['manual_no_smiles'],1,,perrin,,AH,25+1,H2SO4 +perrin3642,CC(C)(C)c1ccc(C(Cl)(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1,"InChI=1S/C27H31Cl/c1-25(2,3)20-12-16-23(17-13-20)27(28,22-10-8-7-9-11-22)24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3",pKaH1,-6.6,25,"In aq. H2SO4 solutions, C0 acidity function",O6,Uncertain,D27,,,"triphenylchloromethanc, 4,4'-di-t-butyl-",['manual_no_smiles'],1,,perrin,,AH,25+1,H2SO4 +perrin3643,c1ccc2c(c1)cc1ccc3c4ccc5cc6ccccc6c6ccc(c7ccc2c1c37)c4c56,InChI=1S/C34H18/c1-3-7-23-19(5-1)17-21-9-11-27-28-12-10-22-18-20-6-2-4-8-24(20)26-14-16-30(34(28)32(22)26)29-15-13-25(23)31(21)33(27)29/h1-18H,pKaH1,-7.4,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Violanthrene A,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,,H2SO4 +perrin3644,c1ccc2c(c1)cc1ccc3c4ccc5cccc6c7ccccc7c(c7ccc2c1c37)c4c56,InChI=1S/C34H18/c1-2-8-22-20(6-1)18-21-13-15-27-28-14-12-19-7-5-11-24-23-9-3-4-10-25(23)33(34(28)30(19)24)29-17-16-26(22)31(21)32(27)29/h1-18H,pKaH1,-5.1,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Violanthrene B,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,,H2SO4 +perrin3644,c1ccc2c(c1)cc1ccc3c4ccc5cccc6c7ccccc7c(c7ccc2c1c37)c4c56,InChI=1S/C34H18/c1-2-8-22-20(6-1)18-21-13-15-27-28-14-12-19-7-5-11-24-23-9-3-4-10-25(23)33(34(28)30(19)24)29-17-16-26(22)31(21)32(27)29/h1-18H,pKaH2,-6.8,,In aq. H2SO4 solutions,O6,Uncertain,H22,,,Violanthrene B,"['pubchem_name1', 'pubchem_nickname']",2,,perrin,,AH,,H2SO4 +perrin3645,CNc1ccc2cc3ccc(NC)cc3[o+]c2c1.[Cl-],"InChI=1S/C15H15N2O.ClH/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12;/h3-9,16-17H,1-2H3;1H/q+1;/p-1",pKaH1,3.1,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Acridine Red,"['chemaxon_name1', 'cirpy_name1']",2,,perrin,,AH,25+1, +perrin3646,Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1,"InChI=1S/C14H14N4O2/c1-10-9-12(18(19)20)7-8-13(10)16-17-14(15)11-5-3-2-4-6-11/h2-9,16H,1H3,(H2,15,17)",pKaH1,7.01,21,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-2-methyl-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,21+1, +perrin3646,Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1,"InChI=1S/C14H14N4O2/c1-10-9-12(18(19)20)7-8-13(10)16-17-14(15)11-5-3-2-4-6-11/h2-9,16H,1H3,(H2,15,17)",pKa1,10.4,21,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-2-methyl-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,21+1, +perrin3647,NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1,"InChI=1S/C13H12N4O2/c14-13(10-4-2-1-3-5-10)16-15-11-6-8-12(9-7-11)17(18)19/h1-9,15H,(H2,14,16)",pKaH1,6.79,21,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,21+1, +perrin3647,NC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1,"InChI=1S/C13H12N4O2/c14-13(10-4-2-1-3-5-10)16-15-11-6-8-12(9-7-11)17(18)19/h1-9,15H,(H2,14,16)",pKa1,10.4,21,,O3,Uncertain,S3,,,(α-Aminobenzylidene)-4-nitrophenylhydrazine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,A,21+1, +perrin3651,CN(C)c1ccc([NH2+]c2ccc(N(C)C)cc2)cc1.[Cl-],"InChI=1S/C16H21N3.ClH/c1-18(2)15-9-5-13(6-10-15)17-14-7-11-16(12-8-14)19(3)4;/h5-12,17H,1-4H3;1H",pKaH1,-2.5,20,In aq. H2SO4 solutions,O6,Uncertain,S24,,,Bindschedler's Green,['manual_inconsistent'],1,,perrin,,AH,,H2SO4 +perrin3652,Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N,"InChI=1S/C21H24N8/c1-11-4-5-14(26-28-20-6-12(2)15(22)9-17(20)24)8-19(11)27-29-21-7-13(3)16(23)10-18(21)25/h4-10H,22-25H2,1-3H3",pKaH1,5,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Bismark Brown Y,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3653,CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1.CCN(CC)c1ccc2nc3cc(C)c(N)cc3[o+]c2c1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2],"InChI=1S/2C17H20N3O.4ClH.Zn/c2*1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14;;;;;/h2*6-10H,4-5,18H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4",pKaH1,3.2,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Brilliant Cresyl Blue,['manual_inconsistent'],1,,perrin,,AH,, +perrin3655,Cl.Nc1ccc(N=Nc2ccccc2)c(N)c1,"InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H",pKaH1,5.3,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Chrysoidin Y,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3656,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.65,20,From review of literature values,,,K52,,,m-Cresol Purple,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,20+10, +perrin3657,CC(C)CCN1C=C/C(=C\c2cc[n+](CCC(C)C)c3ccccc23)c2ccccc21.[I-],"InChI=1S/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1",pKaH1,8.62,25,Visual matching,O5,Uncertain,S6,,,Cyanine,['manual_inconsistent'],1,,perrin,,AH,Room, +perrin3665,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-],"InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1",pKaH1,3.8,25,"C=0.001 to 0.003, as hydrochloride",E3bh,Uncertain,R6,,,Methylene Blue,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3666,CN(C)c1ccc2nc3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1.[Cl-],"InChI=1S/C16H17N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9H,1-4H3;1H/q+1;/p-1",pKaH1,3.2,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Methylene Green,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.52,18,In dilute HCl solutions,O1,Approximate,S45,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,18+0.5,HCl +perrin3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.41,20,"I=0.1, “mixed” constant",O5,Approximate,S2,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,20+1, +perrin3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.7,15,"I=0.1, “mixed” constant",O2,Uncertain,K45,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3668,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.46,20,From review of literature values,,,K52,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.3,,No details,,Uncertain,K54,," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKa1,5,,No details,,Uncertain,K54,," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.4,25,"In HCl, KCl buffers",Solubility versus pH,Uncertain,R1,," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.3,25,"In HCl, KCl buffers",Solvent extraction,Uncertain,R1,," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKa1,4.82,25,In acetate buffers,"O5, solubility",Approximate,R1,," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKaH1,2.58,16,In acetate buffers,Solvent extraction,Uncertain,K46,," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,16+1, +perrin3669,CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,"InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+",pKa1,5.04,16,In acetate buffers,Solvent extraction,Uncertain,K46,," The pKs of the para-methyl isomer are also given. +Other measurements: K52 (literature review), S51, T8",Methyl Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,16+1, +perrin3670,O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21,"InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+",pKaH1,-0.99,22,In aq. HCl solutions,O6,Uncertain,H53,,,p-Naphtholbenzein,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,22+2,HCl +perrin3670,O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21,"InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+",pKaH1,-1.59,22,"In aq. H2SO4 solutions +Considered by these authors to be unsuitable as Hammett indicator",O6,Uncertain,H53,,,p-Naphtholbenzein,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,22+2,H2SO4 +perrin3670,O=C1C=C/C(=C(/c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc21,"InChI=1S/C27H18O2/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28H/b27-24+",pKaH1,0.41,not_stated,From results in glacial acetic acid + HClO4,O6,Very uncertain,S54,,,p-Naphtholbenzein,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,,HClO4 +perrin3671,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl,"InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H",pKaH1,6.5,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Neutral Red,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3671,Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N.Cl,"InChI=1S/C15H16N4.ClH/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H",pKaH1,6.85,15,"C=0.001 to 0.003, as hydrochloride",O2,Uncertain,K45,,,Neutral Red,['manual_inconsistent'],1,,perrin,,AH,, +perrin3672,CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.O=S(=O)([O-])[O-],"InChI=1S/2C20H20N3O.H2O4S/c2*1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;1-5(2,3)4/h2*5-12H,3-4,21H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2",pKaH1,2.4,25,"C=0.001 to 0.003, as sulphate",E3bg,Uncertain,R6,,,Nile Blue A,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3674,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H",pKaH2,-5.3,20,,O6,Uncertain,S23,,,Phenolindophenol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin3674,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H",pKaH1,0.95,20,,O6,Uncertain,S23,,,Phenolindophenol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,, +perrin3674,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H",pKa1,8.1,20,,O6,Uncertain,S23,,,Phenolindophenol,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,A,, +perrin3675,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKaH1,-9,,No details,,Uncertain,S24,,,Phenolsulphonephthalein,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3675,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa1,1.5,,No details,,Uncertain,S24,,,Phenolsulphonephthalein,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3675,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,7.9,,No details,,Uncertain,S24,,,Phenolsulphonephthalein,"['chemaxon_name1', 'manual_only_one']",2,,perrin,,A,, +perrin3680,CCN(CC)c1ccc2cc3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-],"InChI=1S/C21H27N2O.ClH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1",pKaH1,7.7,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Pyronine B,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3681,CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21.[I-],"InChI=1S/C21H23N2.HI/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1",pKaH1,2.63,20,From review of literature values,,,K52,,,Quinaldine Red,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3682,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,3.2,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Rhodamine B,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3683,Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N.[Cl-],"InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H",pKaH1,6.4,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Safranin O,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,25+1, +perrin3686,Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.[Cl-],"InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1",pKaH1,2.7,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Thioflavine T,"['cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,AH,25+1, +perrin3687,Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-],"InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1",pKaH1,6.9,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Thionine,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.61,25,From review of literature values,O5,Approximate,M27,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.51,25,"I=0.1, ""mixed"" constant",O3,Approximate,S1,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,25+1, +perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.62,15,"I=0.1, ""mixed"" constant",O2,Uncertain,K45,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKa1,8.96,15,"I=0.1, ""mixed"" constant",O2,Uncertain,K45,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,, +perrin3688,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKa1,7.5,22.5,From review of literature values,,,K52,,,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,A,22.5+7.5, +perrin3689,Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N.[Cl-],"InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1",pKaH1,7.5,25,"C=0.001 to 0.003, as hydrochloride",E3bg,Uncertain,R6,,,Toluidine Blue O,['manual_inconsistent'],1,,perrin,,AH,25+1, +perrin3690,O=S(=O)(O)c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1.[Na],"InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);",pKaH1,2,,No details,,Uncertain,K54,,,Tropaeoline OO,['manual_no_smiles'],1,,perrin,,AH,, +perrin3692,N=C1CC(=O)C=CC1=O,"InChI=1S/C6H5NO2/c7-5-3-4(8)1-2-6(5)9/h1-2,7H,3H2",pKaH1,3.9,25,"In 0.2M buffer solutions, concentration constant, from pH dependence of oxidn-redn potentials",,Uncertain,F16,,,"1,4-Benzoquinone-imine","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3693,O=C1C=CC(=O)C(=NCc2ccccc2)C1,"InChI=1S/C13H11NO2/c15-11-6-7-13(16)12(8-11)14-9-10-4-2-1-3-5-10/h1-7H,8-9H2",pKaH1,2.8,25,"In 0.2M buffer solutions, concentration constant, from pH dependence of oxidn-redn potentials",,Uncertain,F16,,,"1,4-Benzoquinone-imine, N-benzyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3694,CN=C1CC(=O)C=CC1=O,"InChI=1S/C7H7NO2/c1-8-6-4-5(9)2-3-7(6)10/h2-3H,4H2,1H3",pKaH1,3.9,25,"In 0.2M buffer solutions, concentration constant, from pH dependence of oxidn-redn potentials",,Uncertain,F16,,,"1,4-Benzoquinone-imine, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3695,NC(=O)NC(N)=O,"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKaH1,>4,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,Biuret,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+2, +perrin3695,NC(=O)NC(N)=O,"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKaH2,-0.88,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,Biuret,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+2, +perrin3696,C[As](C)(=O)O,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKaH1,1.57,25,"I=0.03, rate of hydrolysis of ethylene acetal",Kin,Approximate,K20,,,Cacodylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3696,C[As](C)(=O)O,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKa1,6.27,25,Using p-dinitrophenol,O2,Approximate,K20,,,Cacodylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3696,C[As](C)(=O)O,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKa1,6.27,25,I=0.1 to 3,"E2b, quin.",Approximate,K20,,,Cacodylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3697,N#CN,InChI=1S/CH2N2/c2-1-3/h2H2,pKaH1,1.1,29,C=0.05 to 0.1,E3c,Uncertain,S60,,,Cyanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3697,N#CN,InChI=1S/CH2N2/c2-1-3/h2H2,pKa1,10.27,25,"From hydrolysis of sodium salt +Values for pK2 at other temperatures are calculated using the reaction isochore",C1,Uncertain,K1,,,Cyanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,A,, +perrin3697,N#CN,InChI=1S/CH2N2/c2-1-3/h2H2,pKaH1,-0.36,25,Hydrolysis of methyl acetate,Kin,Uncertain,G59,,,Cyanamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3698,CCN(C#N)CC,"InChI=1S/C5H10N2/c1-3-7(4-2)5-6/h3-4H2,1-2H3",pKaH1,1.2,29,C=0.05 to 0.1,E3c,Uncertain,S60,,,"cyanamide, diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,11.49,32,"C=0.01, as hydrochloride, “mixed” constants",E3bg,Approximate,B9,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,2.95,32,"C=0.01, as hydrochloride, “mixed” constants",E3bg,Approximate,B9,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,11.51,32,"C=0.01, as hydrochloride, “mixed” constants",E3bg,Approximate,D4,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,2.93,32,"C=0.01, as hydrochloride, “mixed” constants",E3bg,Approximate,D4,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,12.8,22.5,I not given,"O6, O7",Uncertain,G1,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,22.5+2.5, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,3.1,22.5,I not given,"O6, O7",Uncertain,G1,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,22.5+2.5, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,2.86,25,Estimated from results in glacial acetic acid,E3bg,Uncertain,R27,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,25+2, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,11.52,33,"C=0.01, as hydrochloride, “mixed” constants",E3b,Uncertain,D23,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,33?, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,2.94,33,"C=0.01, as hydrochloride, “mixed” constants",E3b,Uncertain,D23,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,33?, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH1,13.25,20,"I=0.1(KCl), no other details","E, g",Uncertain,S26,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, +perrin3699,N=C(N)N=C(N)N,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",pKaH2,3.07,20,"I=0.1(KCl), no other details","E, g",Uncertain,S26,,,Diguanide,['manual_inconsistent'],1,,perrin,,AH,, +perrin3700,CC(C)NC(=N)NC(=N)Nc1ccc(Br)cc1,"InChI=1S/C11H16BrN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH1,11.4,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^1-(4-bromophenyl)-N^5-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3700,CC(C)NC(=N)NC(=N)Nc1ccc(Br)cc1,"InChI=1S/C11H16BrN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH2,2.2,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^1-(4-bromophenyl)-N^5-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3701,N=C(N)NC(=N)Nc1ccc(Cl)cc1,"InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)",pKaH1,10.4,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3701,N=C(N)NC(=N)Nc1ccc(Cl)cc1,"InChI=1S/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)",pKaH2,2.2,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3702,CC(C)NC(=N)NC(N)=Nc1ccc(Cl)cc1,"InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH1,10.4,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^2-(4-chlorophenyl)-N-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3702,CC(C)NC(=N)NC(N)=Nc1ccc(Cl)cc1,"InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH2,2.3,22.5,I not given,"O5, O6",Uncertain,G1,,,"diguanide, N^2-(4-chlorophenyl)-N-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3703,CC(C)NC(=N)NC(=N)N(C)c1ccc(Cl)cc1,"InChI=1S/C12H18ClN5/c1-8(2)16-11(14)17-12(15)18(3)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17)",pKaH1,12.8,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^1-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3703,CC(C)NC(=N)NC(=N)N(C)c1ccc(Cl)cc1,"InChI=1S/C12H18ClN5/c1-8(2)16-11(14)17-12(15)18(3)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17)",pKaH2,2.4,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^1-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3704,CN=C(NC(=N)NC(C)C)Nc1ccc(Cl)cc1,"InChI=1S/C12H18ClN5/c1-8(2)16-11(14)18-12(15-3)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)",pKaH1,11.8,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^2-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3704,CN=C(NC(=N)NC(C)C)Nc1ccc(Cl)cc1,"InChI=1S/C12H18ClN5/c1-8(2)16-11(14)18-12(15-3)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)",pKaH2,2.3,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^2-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3705,CN=C(NC(=N)Nc1ccc(Cl)cc1)NC(C)C,"InChI=1S/C12H18ClN5/c1-8(2)16-12(15-3)18-11(14)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)",pKaH1,12.2,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^4-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3705,CN=C(NC(=N)Nc1ccc(Cl)cc1)NC(C)C,"InChI=1S/C12H18ClN5/c1-8(2)16-12(15-3)18-11(14)17-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17,18)",pKaH2,2,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-chlorophenyl)-N^5-isopropyl-N^4-methyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3711,CC(C)NC(=N)NC(=N)Nc1ccc(I)cc1,"InChI=1S/C11H16IN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH1,11,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-iodophenyl)-N^5-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3711,CC(C)NC(=N)NC(=N)Nc1ccc(I)cc1,"InChI=1S/C11H16IN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)",pKaH2,2.2,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-(4-iodophenyl)-N^5-isopropyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3712,CC(C)NC(=N)NC(=N)Nc1ccccc1,"InChI=1S/C11H17N5/c1-8(2)14-10(12)16-11(13)15-9-6-4-3-5-7-9/h3-8H,1-2H3,(H5,12,13,14,15,16)",pKaH1,11.5,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-isopropyl-N^5-phenyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3712,CC(C)NC(=N)NC(=N)Nc1ccccc1,"InChI=1S/C11H17N5/c1-8(2)14-10(12)16-11(13)15-9-6-4-3-5-7-9/h3-8H,1-2H3,(H5,12,13,14,15,16)",pKaH2,1.9,22.5,I not given,"O6, O7",Uncertain,G1,,,"diguanide, N^1-isopropyl-N^5-phenyl-",['manual_no_smiles'],1,,perrin,,AH,22.5+2.5, +perrin3720,N=C(N)N,"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)",pKaH1,13.59,24.2,I=2,E3ah,Uncertain,H16,,,Guanidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3720,N=C(N)N,"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)",pKaH1,13.6,25,"C=1, as sulphate",E3bg,Uncertain,A69,,,Guanidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3726,CN(C)C(=N)N,"InChI=1S/C3H9N3/c1-6(2)3(4)5/h1-2H3,(H3,4,5)",pKaH1,13.4,25,"C=1, as sulphate",E3bg,Uncertain,A69,,,"guanidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3726,CN(C)C(=N)N,"InChI=1S/C3H9N3/c1-6(2)3(4)5/h1-2H3,(H3,4,5)",pKaH1,14,25,C=0.03,E3bg,Very uncertain,D15,,,"guanidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,25+2, +perrin3728,CN(C)C(=N)N[N+](=O)[O-],"InChI=1S/C3H8N4O2/c1-6(2)3(4)5-7(8)9/h1-2H3,(H2,4,5)",pKaH1,-1.3,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B83,,,"guanidine, N,N-dimethyl-N'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,,H2SO4 +perrin3735,CN=C(N(C)C)N(C)C,InChI=1S/C6H15N3/c1-7-6(8(2)3)9(4)5/h1-5H3,pKaH1,13.8,25,"C=1, as hydriodide",E3bg,Uncertain,A69,,,"guanidine, pentamethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3736,N=C(N)Nc1ccccc1,"InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)",pKaH1,10.77,25,C=0.03,E3bg,Uncertain,D15,,,"guanidine, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,25+2, +perrin3736,N=C(N)Nc1ccccc1,"InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)",pKaH1,10.8,not_stated,Insufficient details,"O5, E",Uncertain,H51,,,"guanidine, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3737,CN(C)C(=N)N(C)C,"InChI=1S/C5H13N3/c1-7(2)5(6)8(3)4/h6H,1-4H3",pKaH1,13.6,25,"C=1, as hydriodide",E3bg,Uncertain,A69,,,"guanidine, N,N,N',N'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3738,CN=C(NC)N(C)C,"InChI=1S/C5H13N3/c1-6-5(7-2)8(3)4/h1-4H3,(H,6,7)",pKaH1,13.9,25,"C=1, as hydriodide",E3bg,Uncertain,A69,,,"guanidine, N,N,N',N""-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3740,CN=C(NC)NC,"InChI=1S/C4H11N3/c1-5-4(6-2)7-3/h1-3H3,(H2,5,6,7)",pKaH1,13.9,25,"C=1, as sulphate",E3bg,Uncertain,A69,,,"guanidine, N,N',N""-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3740,CN=C(NC)NC,"InChI=1S/C4H11N3/c1-5-4(6-2)7-3/h1-3H3,(H2,5,6,7)",pKaH1,14,25,C=0.03,E3bg,Very uncertain,D15,,,"guanidine, N,N',N""-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3742,CC(=O)N(N=C(C)C)C1CCN(C)CC1,"InChI=1S/C11H21N3O/c1-9(2)12-14(10(3)15)11-5-7-13(4)8-6-11/h11H,5-8H2,1-4H3",pKaH1,8.6,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-acetyl-2-isopropylidene-1-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3743,CC(=O)N(N)C1CCN(C)CC1,"InChI=1S/C8H17N3O/c1-7(12)11(9)8-3-5-10(2)6-4-8/h8H,3-6,9H2,1-2H3",pKaH1,8.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-acetyl-1-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3744,CC(=O)NNC1CCN(C)CC1,"InChI=1S/C8H17N3O/c1-7(12)9-10-8-3-5-11(2)6-4-8/h8,10H,3-6H2,1-2H3,(H,9,12)",pKaH1,8.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-acetyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3745,CC(=O)NN=C1CCN(C)CC1,"InChI=1S/C8H15N3O/c1-7(12)9-10-8-3-5-11(2)6-4-8/h3-6H2,1-2H3,(H,9,12)",pKaH1,7.45,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-acetyl-2-[N-methylpiperidylidene-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3746,CC(=O)NNc1ccccc1,"InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)",pKaH1,1.3,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"hydrazine, 1-acetyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3747,CCN(N)CC,"InChI=1S/C4H12N2/c1-3-6(5)4-2/h3-5H2,1-2H3",pKaH1,7.71,30,"C=0.02 to 0.05, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3748,CCNNCC,"InChI=1S/C4H12N2/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3",pKaH1,7.78,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N'-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3749,CN(C)N,"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3",pKaH1,7.21,30,"C=0.02 to 0.05, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3750,CNNC,"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",pKaH1,7.52,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, N,N'-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3751,CCNN,"InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3",pKaH1,7.99,30,"C=0.02 to 0.05, as dihydrochloride, “mixed” constant",E3bg,Uncertain,H48,,,"hydrazine, ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3752,CC(C)=NNC1CCN(C)CC1,"InChI=1S/C9H19N3/c1-8(2)10-11-9-4-6-12(3)7-5-9/h9,11H,4-7H2,1-3H3",pKaH1,8.9,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropylidene-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3753,CC(C)NNC1CCN(C(C)C)CC1,"InChI=1S/C11H25N3/c1-9(2)12-13-11-5-7-14(8-6-11)10(3)4/h9-13H,5-8H2,1-4H3",pKaH1,9.55,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropyl-2-[N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3753,CC(C)NNC1CCN(C(C)C)CC1,"InChI=1S/C11H25N3/c1-9(2)12-13-11-5-7-14(8-6-11)10(3)4/h9-13H,5-8H2,1-4H3",pKaH2,6.3,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropyl-2-[N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3754,CC(C)NNC1CCN(C)CC1,"InChI=1S/C9H21N3/c1-8(2)10-11-9-4-6-12(3)7-5-9/h8-11H,4-7H2,1-3H3",pKaH1,9.07,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3754,CC(C)NNC1CCN(C)CC1,"InChI=1S/C9H21N3/c1-8(2)10-11-9-4-6-12(3)7-5-9/h8-11H,4-7H2,1-3H3",pKaH2,6.32,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-isopropyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3755,CC(C)N1CCC(NN)CC1,"InChI=1S/C8H19N3/c1-7(2)11-5-3-8(10-9)4-6-11/h7-8,10H,3-6,9H2,1-2H3",pKaH1,9.65,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, [N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3755,CC(C)N1CCC(NN)CC1,"InChI=1S/C8H19N3/c1-7(2)11-5-3-8(10-9)4-6-11/h7-8,10H,3-6,9H2,1-2H3",pKaH2,5.75,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, [N-isopropylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3756,CNNC1CCN(C(C)C)CC1,"InChI=1S/C9H21N3/c1-8(2)12-6-4-9(5-7-12)11-10-3/h8-11H,4-7H2,1-3H3",pKaH1,9.1,20,C=0.01,E3bg,Uncertain,E3,,,"hydrazine, 1-[N-isopropylpiperidyl-(4')]-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3756,CNNC1CCN(C(C)C)CC1,"InChI=1S/C9H21N3/c1-8(2)12-6-4-9(5-7-12)11-10-3/h8-11H,4-7H2,1-3H3",pKaH2,6.2,20,C=0.01,E3bg,Uncertain,E3,,,"hydrazine, 1-[N-isopropylpiperidyl-(4')]-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3757,CNN,"InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3",pKaH1,7.87,30,"C=0.02 to 0.05, ""mixed"" constant",E3bg,Uncertain,H48,,,"hydrazine, methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3758,CNNC1CCN(C)CC1,"InChI=1S/C7H17N3/c1-8-9-7-3-5-10(2)6-4-7/h7-9H,3-6H2,1-2H3",pKaH1,8.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-methyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3758,CNNC1CCN(C)CC1,"InChI=1S/C7H17N3/c1-8-9-7-3-5-10(2)6-4-7/h7-9H,3-6H2,1-2H3",pKaH2,5.95,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-methyl-2-[N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3759,CN1CCC(NN)CC1,"InChI=1S/C6H15N3/c1-9-4-2-6(8-7)3-5-9/h6,8H,2-5,7H2,1H3",pKaH1,8.85,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, [N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3759,CN1CCC(NN)CC1,"InChI=1S/C6H15N3/c1-9-4-2-6(8-7)3-5-9/h6,8H,2-5,7H2,1H3",pKaH2,5.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, [N-methylpiperidyl-(4')]-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3760,CN1CCC(NNc2ccccc2)CC1,"InChI=1S/C12H19N3/c1-15-9-7-12(8-10-15)14-13-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3",pKaH1,8.7,20,C=0.01,E3bg,Approximate,E3,,,"hydrazine, 1-[N-methylpiperidyl-(4')]-2-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin,,AH,, +perrin3761,CN(C)N(C)C,InChI=1S/C4H12N2/c1-5(2)6(3)4/h1-4H3,pKb,7.7,not_stated,No details,E3b,Uncertain,C39,,,"hydrazine, tetramethyl-","['OPSIN_name1', 'pubchem_name1', 'pubchem_nickname']",3,,perrin,,B,, +perrin3762,CNN(C)C,"InChI=1S/C3H10N2/c1-4-5(2)3/h4H,1-3H3",pKaH1,6.56,30,"C=0.02 to 0.05, ""mixed"" constant",E3bg,Uncertain,H48,,,"hydrazine, trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,AH,, +perrin3762,CNN(C)C,"InChI=1S/C3H10N2/c1-4-5(2)3/h4H,1-3H3",pKb,7.22,not_stated,No details,E3b,Uncertain,C39,,,"hydrazine, trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",4,,perrin,,B,, +perrin3764,NC1=CC(=O)C(=O)c2ccccc21,"InChI=1S/C10H7NO2/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5H,11H2",pKaH1,1.57,25,"Solutions 0.2M in buffer and 0.1M in KCl, concentration constant",pH-dependence of oxidn-redn potentials,Uncertain,F17,,,"1,2-Naphthoquinone, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3766,CC(C)N1CC[Si](C)(C)O[Si](C)(C)C1,"InChI=1S/C10H25NOSi2/c1-10(2)11-7-8-13(3,4)12-14(5,6)9-11/h10H,7-9H2,1-6H3",pKb,Room temp.,Few details,,E3bg,Uncertain,N28,,,"1,4,2,6-Oxazadisilacyclohexane, 2,2,6,6-tetramethyl-4-isopropyl-",['manual_no_smiles'],1,,perrin,,B,, +perrin3768,CP(C)C,InChI=1S/C3H9P/c1-4(2)3/h1-3H3,pKaH1,8.8,22,"C=0.2 to 1.8, as hydrochloride",E3bg,Uncertain,S46,,,"phosphine, trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,22+1, +perrin3769,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,3.65,25,,,Uncertain,H12,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3772,NC(N)=S,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",pKaH1,-1,25,Hydrolysis of methyl acetate,Kin,Uncertain,W6,,,Thiourea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3773,C[SH]=C(N)N,"InChI=1S/C2H7N2S/c1-5-2(3)4/h3-4H2,1H3",pKaH1,9.78,20,C=0.025,E3bg,Approximate,A39,,,"thiourea, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3773,C[SH]=C(N)N,"InChI=1S/C2H7N2S/c1-5-2(3)4/h3-4H2,1H3",pKaH1,9.81,25,C=0.06,E3bg,Approximate,H57,,,"thiourea, S-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3774,C[SH]=C(N)Nc1ccccc1,"InChI=1S/C8H11N2S/c1-11-8(9)10-7-5-3-2-4-6-7/h2-6,10H,9H2,1H3",pKaH1,7.11,20,C=0.006,E3bg,Approximate,A39,,,"thiourea, S-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin,,AH,, +perrin3778,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.1,21,"C=0.1 to 0.5, I=0.1, concentration constant","E3b, quin.",Approximate,B45,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3778,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.4,,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",O6,Uncertain,L15,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid +perrin3778,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.12,25,"HClO4, glacial acetic acid solutions, taking pK of 4-chloro-2-nitroaniline=-1.03",Kin,Uncertain,S85,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,,HClO4 and acetic acid +perrin3778,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.18,25,Hydrolysis of methyl acetate,Kin,Uncertain,G59,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3779,C=CCOC(=N)N,"InChI=1S/C4H8N2O/c1-2-3-7-4(5)6/h2H,1,3H2,(H3,5,6)",pKaH1,9.7,25,κ=0.3,C1,Approximate,B24,,,"urea, O-allyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3780,CCCCOC(=N)N,"InChI=1S/C5H12N2O/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H3,6,7)",pKaH1,10.15,25,κ=0.3,C1,Approximate,B24,,,"urea, O-n-butyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3781,N=C(N)OC1CCCCC1,"InChI=1S/C7H14N2O/c8-7(9)10-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9)",pKaH1,10.19,25,κ=0.3,C1,Approximate,B24,,,"urea, O-cyclohexyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3783,CC(C)COC(=N)N,"InChI=1S/C5H12N2O/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H3,6,7)",pKaH1,10.3,25,κ=0.3,C1,Approximate,B24,,,"urea, O-isobutyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3784,CC(C)CCOC(=N)N,"InChI=1S/C6H14N2O/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3,(H3,7,8)",pKaH1,10.11,25,κ=0.3,C1,Approximate,B24,,,"urea, O-isopentyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3785,CNC(N)=O,"InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)",pKaH1,0.9,25,Predicted from measurements in glacial acetric acid,,Uncertain,H9,,,"urea, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin3786,COC(=N)N,"InChI=1S/C2H6N2O/c1-5-2(3)4/h1H3,(H3,3,4)",pKaH1,9.72,24,I=0.01 to 0.03,E3bh,Approximate,Z2,, Other measurement: B134,"urea, O-methyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3788,N=C(N)OCCc1ccccc1,"InChI=1S/C9H12N2O/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11)",pKaH1,10.03,25,κ=0.3,C1,Approximate,B24,,,"urea, O-phenethyl-",['manual_no_smiles'],1,,perrin,,AH,, +perrin3789,NC(=O)Nc1ccccc1,"InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)",pKaH1,-0.3,25,Predicted from measurements in glacial acetic acid,,Uncertain,H9,,,"urea, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname']",5,,perrin,,AH,, +perrin_supp4001,CON,"InChI=1S/CH5NO/c1-3-2/h2H2,1H3",pKaH1,4.62,23,C=0.05M,E3bg,Uncertain,B62,,,"methane, O-aminohydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+2, +perrin_supp4002,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKaH1,2.3,,,,,Z8,,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4002,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKa1,11.15,,,,,Z8,,,"methane, C-cyano-C-hydrazinocarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4003,CCOP(=O)(CN(C)C)OCC,"InChI=1S/C7H18NO3P/c1-5-10-12(9,11-6-2)7-8(3)4/h5-7H2,1-4H3",pKaH1,5.85,25,C=0.0025M,E3bg,Approximate,A3,,,"methane, C-diethoxyphosphinyl-c-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.355,0,(m) A_0 obtained from plot of A versus c^(1/2),"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.801,25,(m) A_0 obtained from plot of A versus c^(1/2),"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.279,50,(m) A_0 obtained from plot of A versus c^(1/2),"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,10.561,50,(m) pK of trimethylamine-d9,"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,50 (assumed), +perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.987,25,(m) pK of trimethylamine-d9,"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4004,CN(C)C,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,pKaH1,9.449,50,(m) pK of trimethylamine-d9,"C1, R1d",Reliable,N23,Thermodynamic quantities are derived from the results,,"methane, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4005,CC(=O)OCCN(C)C,"InChI=1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3",pKaH1,8.35,25,C=1.3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-acetoxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4005,CC(=O)OCCN(C)C,"InChI=1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3",pKaH1,8.35,not stated,C=1.3x10-3M,E,Uncertain,G37,,,"ethane, 1-acetoxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4006,CC(=O)SCCN(C)C,"InChI=1S/C6H13NOS/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3",pKaH1,8.27,25,C=1-3x10-3 M,E3ag,Approximate,T4,,,"ethane, 1-acetylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4007,CCN,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",pKaH1,10.79,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"ethane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10.1,15,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.25,15,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.95,20,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.15,20,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.8,25,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9,25,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.65,30,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.9,30,"I=0.14, ""mixed"" constants",E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10,25,I=0.3,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.15,25,I=0.3,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10.1,25,I=0.5,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.25,25,I=0.5,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,10.15,25,I=0.8,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.3,25,I=0.8,E3bg,Approximate,B41,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.94,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R20,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,9.13,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R20,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,4.34,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R20,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH1,9.9,20,"C=0.001-0.01M, extrapolated to I=0",E3bg,Approximate,G4,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH2,8.75,20,"C=0.001-0.01M, extrapolated to I=0",E3bg,Approximate,G4,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4008,NCCNCCN,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",pKaH3,3.98,20,"C=0.001-0.01M, extrapolated to I=0",E3bg,Approximate,G4,,,"ethane, 1-amino-2-(2-aminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4009,NCCCl,"InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2",pKb,5.44,21,,E3bg,Approximate,R19,,,"ethane, 1-amino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4010,N#CCCN,"InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2",pKaH1,7.8,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4011,NCC(Cl)Cl,"InChI=1S/C2H5Cl2N/c3-2(4)1-5/h2H,1,5H2",pKaH1,7.25,21,,E3bg,Approximate,R19,,,"ethane, 1-amino-2,2-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4012,CCN(CC)CCN,"InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3",pKaH1,9.93,25,"I=0.008-0.8 (NaClO4 KCl) (for K2) +I=0.005-0.039 (for k1)",E3bg,Approximate,"N15, N16",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4012,CCN(CC)CCN,"InChI=1S/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3",pKaH2,6.513,25,"I=0.008-0.8 (NaClO4 KCl) (for K2) +I=0.005-0.039 (for k1)",E3bg,Approximate,"N15, N16",,,"ethane, 1-amino-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4013,NCC(F)F,"InChI=1S/C2H5F2N/c3-2(4)1-5/h2H,1,5H2",pKaH1,7.09,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2,2-difluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH1,9.68,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH2,9.1,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH3,8.08,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH4,4.72,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4014,NCCNCCNCCNCCN,"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2",pKaH5,2.98,25,"I=0.1 (KCl), ""mixed"" constants",E3bg,Approximate,P7,,,"ethane, 1-(2-aminoethyl)amino-2-[2-(2-aminoethyl)aminoethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4015,NCCF,"InChI=1S/C2H6FN/c3-1-2-4/h1-2,4H2",pKaH1,8.79,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,10.1362,5,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.8062,15,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.4994,25,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.2117,35,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,8.9336,45,"(m), I=0.02 to 0.08","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.48,25,"(m), I=0.02 to 0.08",E3ag,Approximate,D17,,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.56,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4016,NCCO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",pKaH1,9.56,23,"C=0.01M, I=0.011",E3dg,Approximate,I3,,,"ethane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4017,N=C(CCN)NO,"InChI=1S/C3H9N3O/c4-2-1-3(5)6-7/h7H,1-2,4H2,(H2,5,6)",pKaH1,9.15,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-amino-2-(N-hydroxyamidino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4017,N=C(CCN)NO,"InChI=1S/C3H9N3O/c4-2-1-3(5)6-7/h7H,1-2,4H2,(H2,5,6)",pKaH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-amino-2-(N-hydroxyamidino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4018,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH1,9.52,25,I=0.1(KNO3); concentration constants,E3bg,Uncertain,G38,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4018,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH2,6.49,25,I=0.1(KNO3); concentration constants,E3bg,Uncertain,G38,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4018,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH1,9.56,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N18,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4018,NCCNCCO,"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2",pKaH2,6.34,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N18,,,"ethane, 1-amino-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4019,COCCN,"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.4,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4020,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH1,10.14,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4020,CNCCN,"InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3",pKaH2,7.26,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1-amino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4021,CC[Si](C)(C)CN,"InChI=1S/C5H15NSi/c1-4-7(2,3)5-6/h4-6H2,1-3H3",pKaH1,10.73,25,,E,,P50,,,"ethane, (Si-aminomethyl-Si-dimethyl)silyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4022,C[Se]CCN,"InChI=1S/C3H9NSe/c1-5-3-2-4/h2-4H2,1H3",pKaH1,9.53,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,T8,,,"ethane, 1-amino-2-methylseleno-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4023,NCC[SeH],"InChI=1S/C2H7NSe/c3-1-2-4/h4H,1-3H2",pKaH1,5.01,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,T8,,,"ethane, 1-amino-2-selenohydryl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4023,NCC[SeH],"InChI=1S/C2H7NSe/c3-1-2-4/h4H,1-3H2",pKa1,10.99,22,"C=0.005M, I=0.1(NaClO4), ""mixed"" constants",E3bg,Approximate,T8,,,"ethane, 1-amino-2-selenohydryl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4024,NCC(Cl)(Cl)Cl,"InChI=1S/C2H4Cl3N/c3-2(4,5)1-6/h1,6H2",pKb,8.74,20,,E3bg,Approximate,R19,,,"ethane, 1-amino-2,2,2-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4025,NCC(F)(F)F,"InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2",pKaH1,5.59,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4025,NCC(F)(F)F,"InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2",pKb,8.4,25,C=0.05M,E3bg,Approximate,R19,,,"ethane, 1-amino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4026,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH1,9.8,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4026,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH2,9.26,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4026,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH3,6.76,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4026,NCCNCCNCCN,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",pKaH4,3.55,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P12,,,"ethane, 1,2-bis(2-aminoethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4027,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH1,9.67,25,"I=0 +Values given for temp range 15-45 C",E,,J6,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4027,CCN(CC)CCN(CC)CC,"InChI=1S/C10H24N2/c1-5-11(6-2)9-10-12(7-3)8-4/h5-10H2,1-4H3",pKaH2,6.13,25,"I=0 +Values given for temp range 15-45 C",E,,J6,,,"ethane, 1,2-bisdiethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4028,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH1,9.14,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4028,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH2,5.9,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4028,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH1,9.15,25,I=0,,,N9,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4028,CN(C)CCN(C)C,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",pKaH2,5.59,25,I=0,,,N9,,,"ethane, 1,2-bis-(dimethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4029,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH1,10.16,25,"I=0.019-2.0(NaClO4) (for K1) +I=0.001-2.0(NaClO4), (for K2)",E3bg,Approximate,N13,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4029,CCNCCNCC,"InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3",pKaH2,6.96,25,"I=0.019-2.0(NaClO4) (for K1) +I=0.001-2.0(NaClO4), (for K2)",E3bg,Approximate,N13,,,"ethane, 1,2-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4030,OCCNCCNCCO,"InChI=1S/C6H16N2O2/c9-5-3-7-1-2-8-4-6-10/h7-10H,1-6H2",pKaH1,9.24,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4030,OCCNCCNCCO,"InChI=1S/C6H16N2O2/c9-5-3-7-1-2-8-4-6-10/h7-10H,1-6H2",pKaH2,6.26,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bis(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4031,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,9.88,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4031,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,7.01,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,G38,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4031,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH1,10.03,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N10,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4031,CNCCNC,"InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3",pKaH2,6.8,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N10,,,"ethane, 1,2-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4032,CCCC(=O)OCCN(C)C,"InChI=1S/C8H17NO2/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3",pKaH1,8.31,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-butyryloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4033,CCCC(=O)SCCN(C)C,"InChI=1S/C8H17NOS/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3",pKaH1,8.32,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-butyrylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4034,CNCCC#N,"InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3",pKaH1,8.1,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-cyano-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.922,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.859,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.933,25,"I=0.010-2.04(NaClO4, KCl)",E3bg,Approximate,"N12, N16",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,6.837,25,"I=0.010-2.04(NaClO4, KCl)",E3bg,Approximate,"N12, N16",,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH1,9.98,25,"I=0.5(KNO3), , ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4035,NCCN,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,pKaH2,7.28,25,"I=0.5(KNO3), , ""mixed"" constants",E3bg,Approximate,V1,,,"ethane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4036,CCOP(=S)(OCC)OCCN(C)C,"InChI=1S/C8H20NO3PS/c1-5-10-13(14,11-6-2)12-8-7-9(3)4/h5-8H2,1-4H3",pKaH1,8.12,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T6,,,"ethane, 1-diethoxyphosphinothioyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4037,CCOP(=O)(CCN(CC)CC)OCC,"InChI=1S/C10H24NO3P/c1-5-11(6-2)9-10-15(12,13-7-3)14-8-4/h5-10H2,1-4H3",pKaH1,8.2,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, 1-diethoxyphosphinyl-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4038,CCOP(=O)(CN(CC)CC)C(C)O,"InChI=1S/C9H22NO3P/c1-5-10(6-2)8-14(12,9(4)11)13-7-3/h9,11H,5-8H2,1-4H3",pKaH1,6.4,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, (diethoxyphosphinylmethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4039,CCOP(=O)(OCC)OCCN(CC)CC,"InChI=1S/C10H24NO4P/c1-5-11(6-2)9-10-15-16(12,13-7-3)14-8-4/h5-10H2,1-4H3",pKaH1,8.4,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, 1-diethoxyphosphinyloxy-2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4040,CCOP(=O)(OCC)OCCN(C)C,"InChI=1S/C8H20NO4P/c1-5-11-14(10,12-6-2)13-8-7-9(3)4/h5-8H2,1-4H3",pKaH1,8,25,C=0.0025M,E3bg,Approximate,A3,,,"ethane, 1-diethoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4040,CCOP(=O)(OCC)OCCN(C)C,"InChI=1S/C8H20NO4P/c1-5-11-14(10,12-6-2)13-8-7-9(3)4/h5-8H2,1-4H3",pKaH1,8.03,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diethoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4041,CCOP(=O)(OCC)SCCN(C)C,"InChI=1S/C8H20NO3PS/c1-5-11-13(10,12-6-2)14-8-7-9(3)4/h5-8H2,1-4H3",pKaH1,7.73,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diethoxyphosphinylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.387,0,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,11.114,10,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.848,20,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.589,30,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.333,40,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.085,50,"(m), I=0.10 to 1.03, m=0.02, 0.04",E2c,Reliable,C33,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.82,25,"(m), I=0.10 to 1.03, m=0.02, 0.04",E,,P50,,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.994,15,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,Thermodynamic quantities are derived from the results,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.778,25,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,Thermodynamic quantities are derived from the results,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4042,CCN(CC)CC,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",pKaH1,10.554,35,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,Thermodynamic quantities are derived from the results,,"ethane, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,10.437,,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,10.176,10,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.926,20,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.687,30,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.458,40,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.239,50,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.028,60,"(m), I=0.10 to 0.30",E2b,Reliable,T19,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.75,25,"(m), I=0.10 to 0.30",E3ag,Approximate,D17,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.82,25,"(m), I=0.10 to 0.30",E3b,Approximate,C16,,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4043,CCN(CC)CCO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",pKaH1,9.6,not_stated,"(m), I=0.10 to 0.30",E,Uncertain,G37,Thermodynamic quantities are derived from the results,,"ethane, 1-diethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4044,CCN(CC)CCNC,"InChI=1S/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3",pKaH1,9.92,25,I=0,,,N9,,,"ethane, 1-diethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4044,CCN(CC)CCNC,"InChI=1S/C7H18N2/c1-4-9(5-2)7-6-8-3/h8H,4-7H2,1-3H3",pKaH2,6.48,25,I=0,,,N9,,,"ethane, 1-diethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4045,CC(C)OP(=O)(OCCN(C)C)OC(C)C,"InChI=1S/C10H24NO4P/c1-9(2)14-16(12,15-10(3)4)13-8-7-11(5)6/h9-10H,7-8H2,1-6H3",pKaH1,8.06,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diisopropoxyphosphinyloxy-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4046,CC(C)OP(=O)(OC(C)C)SCCN(C)C,"InChI=1S/C10H24NO3PS/c1-9(2)13-15(12,14-10(3)4)16-8-7-11(5)6/h9-10H,7-8H2,1-6H3",pKaH1,7.7,25,"I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-diisopropoxyphosphinylthio-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4047,CCOP(C)(=O)OCCN(C)C,"InChI=1S/C7H18NO3P/c1-5-10-12(4,9)11-7-6-8(2)3/h5-7H2,1-4H3",pKaH1,8.14,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-dimethylamino-2-P-ethoxy-P-methylphosphinyloxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4048,CCOP(C)(=O)SCCN(C)C,"InChI=1S/C7H18NO2PS/c1-5-10-11(4,9)12-7-6-8(2)3/h5-7H2,1-4H3",pKaH1,7.8,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-dimethylamino-2-P-ethoxy-P-methylphosphinylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4049,CN(C)CCO,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",pKaH1,9.23,25,,E3ag,Approximate,D17,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4049,CN(C)CCO,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",pKaH1,9.26,25,,E3b,Approximate,C16,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4049,CN(C)CCO,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",pKaH1,9.15,not_stated,,E,Uncertain,G37,,,"ethane, 1-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4050,COCCN(C)C,"InChI=1S/C5H13NO/c1-6(2)4-5-7-3/h4-5H2,1-3H3",pKaH1,8.96,25,C=0.05M,E3bg,Approximate,L35,,,"ethane, 1-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4051,CCCOP(C)(=O)OCCN(C)C,"InChI=1S/C8H20NO3P/c1-5-7-11-13(4,10)12-8-6-9(2)3/h5-8H2,1-4H3",pKaH1,8.24,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"ethane, 1-dimethylamino-2-P-methyl-P-propoxyphosphinyloxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4052,CCCOP(C)(=O)SCCN(C)C,"InChI=1S/C8H20NO2PS/c1-5-7-11-12(4,10)13-8-6-9(2)3/h5-8H2,1-4H3",pKaH1,7.77,25,"I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,T5,,,"1-dimethylamino-2-P-methyl-P-propoxyphosphinylthio, - Ethane-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4053,CCC(=O)OCCN(C)C,"InChI=1S/C7H15NO2/c1-4-7(9)10-6-5-8(2)3/h4-6H2,1-3H3",pKaH1,8.29,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-dimethylamino-2-propionyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4054,CCC(=O)SCCN(C)C,"InChI=1S/C7H15NOS/c1-4-7(9)10-6-5-8(2)3/h4-6H2,1-3H3",pKaH1,8.28,25,C=1-3x10-3M,E3ag,Approximate,T4,,,"ethane, 1-dimethylamino-2-propionylthio-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4055,CN(C)CC(F)(F)F,"InChI=1S/C4H8F3N/c1-8(2)3-4(5,6)7/h3H2,1-2H3",pKaH1,4.75,,No details,,Uncertain,B52,,,"ethane, 1-dimethylamino-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4056,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,11.38,15,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,,,"ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4056,CCNCC,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",pKaH1,10.797,35,Rate of removal of Cl from beta-chloroisobutyric acid,"CAT, KIN",Approximate,D12,,,"ethane, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,10.714,0,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,10.4,10,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,10.102,20,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.822,30,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.557,40,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.306,50,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.067,60,(m) I=0.10 to 0.25,E2b,Reliable,T19,,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4057,CCNCCO,"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3",pKaH1,9.85,25,(m) I=0.10 to 0.25,E3ag,Approximate,D17,Thermodynamic quantities are derived from the results,,"ethane, 1-ethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4058,CNCCC(=N)NO,"InChI=1S/C4H11N3O/c1-6-3-2-4(5)7-8/h6,8H,2-3H2,1H3,(H2,5,7)",pKaH1,9.6,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-(N-hydroxy)amidino-2-methylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4058,CNCCC(=N)NO,"InChI=1S/C4H11N3O/c1-6-3-2-4(5)7-8/h6,8H,2-3H2,1H3,(H2,5,7)",pKaH2,3.6,20,C=0.1M,E3bg,Approximate,G18,,,"ethane, 1-(N-hydroxy)amidino-2-methylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4059,OCCNCC(O)O,"InChI=1S/C4H11NO3/c6-2-1-5-3-4(7)8/h4-8H,1-3H2",pKaH1,7.92,25,,E3ag,Uncertain,D17,,,"ethane, 1-hydroxy-2-(2,2',bishydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.88,,,E3ag,Approximate,D17,,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.88,,,E3b,Approximate,C16,,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.17,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,9.05,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.97,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.78,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.58,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4060,OCCNCCO,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",pKaH1,8.4,,,E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.98,15,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.96,20,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.92,25,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.66,35,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.48,45,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4061,CCN(CCO)CCO,"InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3",pKaH1,8.28,55,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-ethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4062,CN(CCO)CCO,"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3",pKaH1,8.57,25,,E3ag,Approximate,D17,,,"ethane, 1-hydroxy-2-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4063,CNCCO,"InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3",pKaH1,9.77,25,,E3ag,Approximate,D17,,,"ethane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4063,CNCCO,"InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3",pKaH1,9.88,25,,E3b,Approximate,C16,,,"ethane, 1-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4064,CNCC(F)(F)F,"InChI=1S/C3H6F3N/c1-7-2-3(4,5)6/h7H,2H2,1H3",pKaH1,6.05,,No details,,Uncertain,B52,,,"ethane, 1,1,1-trifluoro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4065,CCNC[Si](C)(C)C,"InChI=1S/C6H17NSi/c1-5-7-6-8(2,3)4/h7H,5-6H2,1-4H3",pKaH1,11.12,25,,E,,P50,,,"ethane, trimethylsilylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4066,CCC(C)NCCNCCNC(C)CC,"InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3",pKaH1,10.18,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-butyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4066,CCC(C)NCCNCCNC(C)CC,"InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3",pKaH2,9.08,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-butyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4066,CCC(C)NCCNCCNC(C)CC,"InChI=1S/C12H29N3/c1-5-11(3)14-9-7-13-8-10-15-12(4)6-2/h11-15H,5-10H2,1-4H3",pKaH3,3.6,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-butyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4067,CC(C)(C)NCCNCCNC(C)(C)C,"InChI=1S/C12H29N3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h13-15H,7-10H2,1-6H3",pKaH1,10.4,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(t-butyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4067,CC(C)(C)NCCNCCNC(C)(C)C,"InChI=1S/C12H29N3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h13-15H,7-10H2,1-6H3",pKaH2,9.16,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(t-butyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4067,CC(C)(C)NCCNCCNC(C)(C)C,"InChI=1S/C12H29N3/c1-11(2,3)14-9-7-13-8-10-15-12(4,5)6/h13-15H,7-10H2,1-6H3",pKaH3,3.57,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(t-butyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4068,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH1,10.1,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(2'-methylcyclohexyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4068,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH2,9.1,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(2'-methylcyclohexyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4068,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH3,3.5,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(2'-methylcyclohexyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4069,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH1,10.12,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(3'-pentyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4069,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH2,8.95,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(3'-pentyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4069,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH3,3.3,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(3'-pentyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,20 (assumed), +perrin_supp4070,CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1,"InChI=1S/C22H33N3/c1-19(17-21-9-5-3-6-10-21)24-15-13-23-14-16-25-20(2)18-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3",pKaH1,9.4,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(1'-phenyl-2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4070,CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1,"InChI=1S/C22H33N3/c1-19(17-21-9-5-3-6-10-21)24-15-13-23-14-16-25-20(2)18-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3",pKaH2,8.18,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(1'-phenyl-2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4070,CC(Cc1ccccc1)NCCNCCNC(C)Cc1ccccc1,"InChI=1S/C22H33N3/c1-19(17-21-9-5-3-6-10-21)24-15-13-23-14-16-25-20(2)18-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3",pKaH3,3.25,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-bis(1'-phenyl-2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4071,CC(C)NCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-9(2)12-7-5-11-6-8-13-10(3)4/h9-13H,5-8H2,1-4H3",pKaH1,10.21,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4071,CC(C)NCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-9(2)12-7-5-11-6-8-13-10(3)4/h9-13H,5-8H2,1-4H3",pKaH2,9.01,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4071,CC(C)NCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-9(2)12-7-5-11-6-8-13-10(3)4/h9-13H,5-8H2,1-4H3",pKaH3,3.92,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-bis(2'-propyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4072,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH1,10.1,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-dicyclohexyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4072,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH2,9.2,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-dicyclohexyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4072,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH3,3.4,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,7-dicyclohexyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4073,CCNCCNCCNCC,"InChI=1S/C8H21N3/c1-3-9-5-7-11-8-6-10-4-2/h9-11H,3-8H2,1-2H3",pKaH1,10.02,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4073,CCNCCNCCNCC,"InChI=1S/C8H21N3/c1-3-9-5-7-11-8-6-10-4-2/h9-11H,3-8H2,1-2H3",pKaH2,8.72,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4073,CCNCCNCCNCC,"InChI=1S/C8H21N3/c1-3-9-5-7-11-8-6-10-4-2/h9-11H,3-8H2,1-2H3",pKaH3,3.67,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,7-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4074,CCN(CC)CCN(CC)CCN(CC)CC,"InChI=1S/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3",pKaH1,9.8,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4074,CCN(CC)CCN(CC)CCN(CC)CC,"InChI=1S/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3",pKaH2,8.68,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4074,CCN(CC)CCN(CC)CCN(CC)CC,"InChI=1S/C14H33N3/c1-6-15(7-2)11-13-17(10-5)14-12-16(8-3)9-4/h6-14H2,1-5H3",pKaH3,3.41,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,1,4,7,7-pentaethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4075,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH1,9.35,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"1,1,4,7,7-pentamethyl- iethylenetriamine",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4075,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH2,8.12,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"1,1,4,7,7-pentamethyl- iethylenetriamine",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4075,CN(C)CCN(C)CCN(C)C,"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3",pKaH3,2.73,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"1,1,4,7,7-pentamethyl- iethylenetriamine",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4076,CCN(CC)CCNCCN(CC)CC,"InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3",pKaH1,9.73,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4076,CCN(CC)CCNCCN(CC)CC,"InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3",pKaH2,8.56,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4076,CCN(CC)CCNCCN(CC)CC,"InChI=1S/C12H29N3/c1-5-14(6-2)11-9-13-10-12-15(7-3)8-4/h13H,5-12H2,1-4H3",pKaH3,3.59,20,Extrapolated to C=0,E3bg,Uncertain,G4,,,"diethylenetriamine, 1,1,7,7-tetraethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4077,CCNCCN(CC)CCNCC,"InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3",pKaH1,10,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,4,7-triethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4077,CCNCCN(CC)CCNCC,"InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3",pKaH2,9.1,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,4,7-triethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4077,CCNCCN(CC)CCNCC,"InChI=1S/C10H25N3/c1-4-11-7-9-13(6-3)10-8-12-5-2/h11-12H,4-10H2,1-3H3",pKaH3,2.64,20,Extrapolated to C=0,E3bg,Approximate,G4,,,"diethylenetriamine, 1,4,7-triethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4078,C[N+](C)(C)CCN.Cl.[Cl-],"InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1",pKaH1,7.68,0,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,(2-Aminoethyl) trimethylammonium chloride hydrochloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4078,C[N+](C)(C)CCN.Cl.[Cl-],"InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1",pKaH1,7.1,20,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,(2-Aminoethyl) trimethylammonium chloride hydrochloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4078,C[N+](C)(C)CCN.Cl.[Cl-],"InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1",pKaH1,6.68,37,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,(2-Aminoethyl) trimethylammonium chloride hydrochloride,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4080,CC(=O)OCCCN(C)C,"InChI=1S/C7H15NO2/c1-7(9)10-6-4-5-8(2)3/h4-6H2,1-3H3",pKaH1,9,not_stated,,E,Uncertain,G37,,,"propane, 1-acetoxy-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4081,CC(=O)OC(C)CN(C)C,"InChI=1S/C7H15NO2/c1-6(5-8(3)4)10-7(2)9/h6H,5H2,1-4H3",pKaH1,8.32,25,C=1.3*10-3M,E3ag,Approximate,T4,,,"propane, 2-acetoxy-1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4082,C=CCN(CC(C)O)CC(C)O,"InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3",pKaH1,8.2,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-allyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4082,C=CCN(CC(C)O)CC(C)O,"InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3",pKaH1,7.9,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-allyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4082,C=CCN(CC(C)O)CC(C)O,"InChI=1S/C9H19NO2/c1-4-5-10(6-8(2)11)7-9(3)12/h4,8-9,11-12H,1,5-7H2,2-3H3",pKaH1,7.5,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-allyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4083,CC(C)C(O)C(=N)N,"InChI=1S/C5H12N2O/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3,(H3,6,7)",pKaH1,11.35,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Approximate,G24,,,"propane, 1-amidino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4083,CC(C)C(O)C(=N)N,"InChI=1S/C5H12N2O/c1-3(2)4(8)5(6)7/h3-4,8H,1-2H3,(H3,6,7)",pKa1,13.09,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Uncertain,G24,,,"propane, 1-amidino-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,11.379,0,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,11.097,10,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.789,20,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.403,30,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.087,40,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,9.788,50,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Reliable,C33,,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4084,CCCN,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",pKaH1,10.74,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,Thermodynamic quantities are derived from the results,,"propane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4085,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH1,10.65,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,V2,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4085,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH2,9.57,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,V2,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4085,NCCCNCCCN,"InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2",pKaH3,7.72,25,"C=0.001M, I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,V2,,,"propane, 1-amino-3-(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH1,10.84,10,I=0.002,E3bg,Approximate,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH1,10.74,20,I=0.002,E3bg,Approximate,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH1,10.33,30,I=0.002,E3bg,Approximate,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH1,10.07,40,I=0.002,E3bg,Approximate,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH2,9.91,10,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH3,7.19,10,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH2,9.55,20,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH3,6.55,20,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH2,9.19,30,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH3,6.32,30,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH2,9.05,40,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4086,CN(CCCN)CCCN,"InChI=1S/C7H19N3/c1-10(6-2-4-8)7-3-5-9/h2-9H2,1H3",pKaH3,6.47,40,I=0.002,E3bg,Uncertain,G16,,,"propane, 1-amino-3-(3-aminopropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4087,CC(C#N)CN,"InChI=1S/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3",pKaH1,7.75,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 1-amino-2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4088,CC(N)CC#N,"InChI=1S/C4H8N2/c1-4(6)2-3-5/h4H,2,6H2,1H3",pKaH1,7.85,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 2-amino-1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.66,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.52,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.56,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.44,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.44,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.34,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.37,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.24,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.28,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,8.09,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH1,10.19,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4089,CCN(CC)CCCN,"InChI=1S/C7H18N2/c1-3-9(4-2)7-5-6-8/h3-8H2,1-2H3",pKaH2,7.83,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.8553,23,"(m), I=0.02-0.10 corrected for complex formation with Ag",O,Approximate,I3,Thermodynamic quantities are derived from the results," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1 (assumed), +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.6792,5,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.5158,10,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.3602,15,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.2124,20,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.0686,25,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.9336,30,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.8006,35,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.6756,40,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.5515,45,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.438,50,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.3204,55,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,7.2098,60,"(m), I=0.02-0.10 corrected for complex formation with Ag",E1ch,Reliable,D4,," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4090,NC(CO)(CO)CO,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",pKaH1,8.12,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,Thermodynamic quantities are derived from the results," Other measurements: D11, B46","propane, 2-amino-1,3-dihydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp4091,CC(C)(C)CN,"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3",pKaH1,9.85,25,,E,,P50,,,"propane, 1-amino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,10.48,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,8.17,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,10.37,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,8.02,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,10.23,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,7.98,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,10.08,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,7.8,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,9.94,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,7.67,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH1,9.73,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4092,CN(C)CCCN,"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3",pKaH2,7.55,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,10.277,,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,9.937,10,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,9.619,20,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,9.324,30,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,9.046,40,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,8.787,50,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4093,CC(O)CN,"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,8.541,60,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 1-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4094,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,10.16,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4094,NCCCO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",pKaH1,10.11,23,"C=0.01M, I=0.011",E3dg,Approximate,I3,,,"propane, 1-amino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp4095,CC(N)C(N)=NO,"InChI=1S/C3H9N3O/c1-2(4)3(5)6-7/h2,7H,4H2,1H3,(H2,5,6)",pKaH1,9.15,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 1-amino-2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4095,CC(N)C(N)=NO,"InChI=1S/C3H9N3O/c1-2(4)3(5)6-7/h2,7H,4H2,1H3,(H2,5,6)",pKaH2,3.65,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 1-amino-2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4096,CC(N)CC(N)=NO,"InChI=1S/C4H11N3O/c1-3(5)2-4(6)7-8/h3,8H,2,5H2,1H3,(H2,6,7)",pKaH1,9.15,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 2-amino-1-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4096,CC(N)CC(N)=NO,"InChI=1S/C4H11N3O/c1-3(5)2-4(6)7-8/h3,8H,2,5H2,1H3,(H2,6,7)",pKaH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"propane, 2-amino-1-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4097,NCCCNCCO,"InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2",pKaH1,10.19,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N17,,,"propane, 1-amino-3-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4097,NCCCNCCO,"InChI=1S/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2",pKaH2,7.949,25,I=0.02-2.0(NaClO4),E3bg,Approximate,N17,,,"propane, 1-amino-3-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.599,0,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,9.257,10,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.941,20,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.649,30,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.377,40,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,8.125,50,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4098,CC(N)(CO)CO,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",pKaH1,7.891,60,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-3-hydroxy-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,10.562,0,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,10.194,10,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.853,20,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.535,30,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,9.24,40,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,8.963,50,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4099,CC(C)(N)CO,"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3",pKaH1,8.705,60,"(m), I=0.10 to 0.30",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"propane, 2-amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4100,CC(C)CN,"InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3",pKaH1,10.48,25,,E3b,Approximate,C16,,,"propane, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,11.439,5,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,11.24,10,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,11.048,15,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.862,20,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.685,25,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.511,30,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4101,CC(C)(C)N,"InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3",pKaH1,10.341,35,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,H35,,,"propane, 2-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4102,NCC(Cl)(Cl)C(Cl)(Cl)Cl,"InChI=1S/C3H4Cl5N/c4-2(5,1-9)3(6,7)8/h1,9H2",pKb,7.42,23,,E3bg,Approximate,R19,,,"propane, 1-amino-2,2,3,3,3-pentachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.92,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.8,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.57,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.53,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.45,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.42,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.32,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.3,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,10.16,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,8.19,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH1,9.92,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4103,CCCNCCCN,"InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3",pKaH2,7.89,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1-amino-3-n-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4104,NCC(Cl)(Cl)CCl,"InChI=1S/C3H6Cl3N/c4-1-3(5,6)2-7/h1-2,7H2",pKb,8,23,,E3bg,Approximate,R19,,,"propane, 1-amino-2,2,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4105,NCCCNCCCNCCCN,"InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2",pKaH1,10.61,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4105,NCCCNCCCNCCCN,"InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2",pKaH2,9.98,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4105,NCCCNCCCNCCCN,"InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2",pKaH3,8.69,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4105,NCCCNCCCNCCCN,"InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2",pKaH4,7.35,20,"C=0.001M, I=0.1(NaNO3), concentration constants",E3bg,Approximate,T12,,,"propane, 1,3-bis(3-aminopropyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4106,CC(C)(C)NCCCNC(C)(C)C,"InChI=1S/C11H26N2/c1-10(2,3)12-8-7-9-13-11(4,5)6/h12-13H,7-9H2,1-6H3",pKaH1,1.27,20,,E3bg,Approximate,E23,,,"propane, 1,3-bis(t-butylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4106,CC(C)(C)NCCCNC(C)(C)C,"InChI=1S/C11H26N2/c1-10(2,3)12-8-7-9-13-11(4,5)6/h12-13H,7-9H2,1-6H3",pKa1,9.34,20,,E3bg,Approximate,E23,,,"propane, 1,3-bis(t-butylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.91,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.7,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.82,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.65,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.74,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.51,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.66,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.43,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.52,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.36,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH1,9.47,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4107,CN(C)CCCN(C)C,"InChI=1S/C7H18N2/c1-8(2)6-5-7-9(3)4/h5-7H2,1-4H3",pKaH2,7.21,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.87,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.97,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.74,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.77,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.63,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.68,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.47,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.51,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.38,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.42,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH1,10.18,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4108,CCNCCCNCC,"InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3",pKaH2,8.24,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-bisethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,9.25,15,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,9.19,20,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,9.09,25,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.91,35,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.79,45,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4109,CC(C)N(CCO)CCO,"InChI=1S/C7H17NO2/c1-7(2)8(3-5-9)4-6-10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.58,55,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 2-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,9.34,15,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,9.19,20,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,9.07,25,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.87,35,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.64,45,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4110,CC(C)CN(CCO)CCO,"InChI=1S/C8H19NO2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.47,55,"I=0-0.1, extrapolated to I=01",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"propane, 1-(bis-2-hydroxyethyl)amino-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4111,CC(O)CN(CCO)C(C)(C)C,"InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3",pKaH1,9.2,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4111,CC(O)CN(CCO)C(C)(C)C,"InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3",pKaH1,9,31,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4111,CC(O)CN(CCO)C(C)(C)C,"InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3",pKaH1,8.8,40,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4111,CC(O)CN(CCO)C(C)(C)C,"InChI=1S/C9H21NO2/c1-8(12)7-10(5-6-11)9(2,3)4/h8,11-12H,5-7H2,1-4H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4112,CC(O)CN(CCCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-9(13)8-11(6-5-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,9.4,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4112,CC(O)CN(CCCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-9(13)8-11(6-5-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8.8,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4112,CC(O)CN(CCCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-9(13)8-11(6-5-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4113,CCCC(=O)OC(C)CN(C)C,"InChI=1S/C9H19NO2/c1-5-6-9(11)12-8(2)7-10(3)4/h8H,5-7H2,1-4H3",pKaH1,8.27,25,C=1-2x10-3M,E3ag,Approximate,T4,,,"propane, 2-butyryloxy-1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.72,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,6.607,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.91,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.06,25,"I=0.5(KNO3), ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,10.298,10,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,7.051,10,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.817,25,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,6.607,25,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.436,40,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,6.235,40,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH1,9.084,50,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4114,CC(N)CN,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",pKaH2,5.9,50,I=0.01-2.00(NaClO4),E3bg,Approximate,N14,,,"propane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.55,25,"I=0.5(KNO3). ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.88,25,"I=0.5(KNO3). ""mixed"" constants",E3bg,Approximate,V1,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.51,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.48,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.64,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.65,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.48,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.54,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.34,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.44,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.22,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.23,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,10.13,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,8.12,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH1,9.97,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4115,NCCCN,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,pKaH2,7.88,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"propane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4116,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH1,10.38,20,I=0.1(NaNO3) Insufficient details,,Uncertain,A34,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4116,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH2,8.56,20,I=0.1(NaNO3) Insufficient details,,Uncertain,A34,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4116,NCC(CN)CN,"InChI=1S/C4H13N3/c5-1-4(2-6)3-7/h4H,1-3,5-7H2",pKaH3,6.43,20,I=0.1(NaNO3) Insufficient details,,Uncertain,A34,,,"propane, 1,3-diamino-2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4117,NCC(CN)(CN)CN,"InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2",pKaH1,9.89,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4117,NCC(CN)(CN)CN,"InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2",pKaH2,8.17,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4117,NCC(CN)(CN)CN,"InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2",pKaH3,5.67,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4117,NCC(CN)(CN)CN,"InChI=1S/C5H16N4/c6-1-5(2-7,3-8)4-9/h1-4,6-9H2",pKaH4,3.03,25,"I=0.1(KNO3), C=0.006M, concentration constants",E3bg,Approximate,Z9,,,"propane, 1,3-diamino-2,2-bisaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4118,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH1,9.82,25,I=0.02-2.0(NaClO4),E,Approximate,N8,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4118,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH2,6.246,25,I=0.02-2.0(NaClO4),E,Approximate,N8,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4118,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH1,9.42,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4118,CC(C)(N)CN,"InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3",pKaH2,6.178,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"propane, 1,2-diamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4119,CCOP(=O)(CCCN(CC)CC)OCC,"InChI=1S/C11H26NO3P/c1-5-12(6-2)10-9-11-16(13,14-7-3)15-8-4/h5-11H2,1-4H3",pKaH1,9.35,25,C=0.0025M,E3bg,Approximate,A3,,,"propane, 1-diethoxyphosphinyl-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4120,CCOP(=O)(OCC)OCCCN(CC)CC,"InChI=1S/C11H26NO4P/c1-5-12(6-2)10-9-11-16-17(13,14-7-3)15-8-4/h5-11H2,1-4H3",pKaH1,9.4,25,C=0.0025M,E3bg,Approximate,A3,,,"propane, 1-diethoxyphosphinyloxy-3-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.9314,0,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.8344,5,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.7429,10,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.6536,15,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.5665,20,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.4835,25,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.4013,30,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.3212,35,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.2441,40,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.169,45,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.0959,50,"(m), m=I=0.009-0.10, extrapolation to m=0",E1e,Reliable,P1,,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4121,OCC(CO)(CO)NCC(O)O,"InChI=1S/C6H15NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h5,7-12H,1-4H2",pKaH1,6.46,25,C=0.01M,E3bg,Approximate,L19,Thermodynamic quantities are derived from the results,,"propane, 1,3-dihydroxy-2-(2-bishydroxyethyl)amino-2-hydroxymethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4122,OCCNC(CO)(CO)CO,"InChI=1S/C6H15NO4/c8-2-1-7-6(3-9,4-10)5-11/h7-11H,1-5H2",pKaH1,7.83,25,C=0.01M,E3bg,Approximate,L19,,,"propane, 1,3-dihydroxy-2-(2-hydroxyethyl)amino-2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4123,CN(C)CC(C)(C)C,"InChI=1S/C7H17N/c1-7(2,3)6-8(4)5/h6H2,1-5H3",pKaH1,9.75,25,,E,,P50,,,"propane, 1-dimethylamino-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4124,CN(C)CCCO,"InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3",pKaH1,9.3,not_stated,,E,Uncertain,G37,,,"propane, 1-dimethylamino-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4125,COCCCN(C)C,"InChI=1S/C6H15NO/c1-7(2)5-4-6-8-3/h4-6H2,1-3H3",pKaH1,9.36,25,C=0.05M,E3bg,Approximate,L35,,,"propane, 1-dimethylamino-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4126,CCC(=O)OC(C)CN(C)C,"InChI=1S/C8H17NO2/c1-5-8(10)11-7(2)6-9(3)4/h7H,5-6H2,1-4H3",pKaH1,8.26,25,C=1-3x10-3M,E3ag,Approximate,T4,,,1-dimethylamino-2-propionyloxy- Propane,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4127,CCCN(CCC)CCC,"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3",pKaH1,10.66,25,,E3b,Approximate,C16,,,"propane, dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4128,C=CC(C)(C)NC(C)(C)C=C,"InChI=1S/C10H19N/c1-7-9(3,4)11-10(5,6)8-2/h7-8,11H,1-2H2,3-6H3",pKaH1,10.1,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethenyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.75,31,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.4,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.45,44.5,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4129,CCN(CCO)CC(C)O,"InChI=1S/C7H17NO2/c1-3-8(4-5-9)6-7(2)10/h7,9-10H,3-6H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4130,C#CC(C)(C)NC(C)(C)C=C,"InChI=1S/C10H17N/c1-7-9(3,4)11-10(5,6)8-2/h1,8,11H,2H2,3-6H3",pKaH1,8.2,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethynyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4131,C#CC(C)(C)NC(C)(C)C#C,"InChI=1S/C10H15N/c1-7-9(3,4)11-10(5,6)8-2/h1-2,11H,3-6H3",pKaH1,6.45,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethynyl-2-(1,1-dimethylpropargyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4132,C#CC(C)(C)N(C)C(C)(C)C#C,"InChI=1S/C11H17N/c1-8-10(3,4)12(7)11(5,6)9-2/h1-2H,3-7H3",pKaH1,6.65,25,Insufficient details,,Uncertain,H30,,,"propane, 2-ethynyl-2-[(1,1-dimethylpropargyl)-N-methyl]amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,8.7,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,8.1,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,8.15,40,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,7.8,57,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4132a,CC(O)CN(C)CCO,"InChI=1S/C6H15NO2/c1-6(9)5-7(2)3-4-8/h6,8-9H,3-5H2,1-2H3",pKaH1,7.7,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4133,CCCN(CCO)CC(C)O,"InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4133,CCCN(CCO)CC(C)O,"InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.6,31,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4133,CCCN(CCO)CC(C)O,"InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3",pKaH1,8.4,40,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4133,CCCN(CCO)CC(C)O,"InChI=1S/C8H19NO2/c1-3-4-9(5-6-10)7-8(2)11/h8,10-11H,3-7H2,1-2H3",pKaH1,8,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4134,CCCN(CCCO)CC(C)O,"InChI=1S/C9H21NO2/c1-3-5-10(6-4-7-11)8-9(2)12/h9,11-12H,3-8H2,1-2H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4134,CCCN(CCCO)CC(C)O,"InChI=1S/C9H21NO2/c1-3-5-10(6-4-7-11)8-9(2)12/h9,11-12H,3-8H2,1-2H3",pKaH1,8.4,39,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4134,CCCN(CCCO)CC(C)O,"InChI=1S/C9H21NO2/c1-3-5-10(6-4-7-11)8-9(2)12/h9,11-12H,3-8H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"propane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4135,CC(C)=NO,"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",pKaH1,1.92,20,"Computed from eqm. hydrolysis data of Olander, Z. Physik. Chem., 129, 1(1927)",Analysis,Uncertain,C25,,,"propane, 2-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4136,CC(C)NC(C)C,"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",pKaH1,11.2,25,,E3bg,Approximate,C16,,,"propane, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4137,CCCNCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-4-5-11-6-7-12-8-9-13-10(2)3/h10-13H,4-9H2,1-3H3",pKaH1,10.21,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4137,CCCNCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-4-5-11-6-7-12-8-9-13-10(2)3/h10-13H,4-9H2,1-3H3",pKaH2,9.01,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4137,CCCNCCNCCNC(C)C,"InChI=1S/C10H25N3/c1-4-5-11-6-7-12-8-9-13-10(2)3/h10-13H,4-9H2,1-3H3",pKaH3,3.92,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"propane, 2-(2-propylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4138,NCC(Cl)=C(Cl)Cl,"InChI=1S/C3H4Cl3N/c4-2(1-7)3(5)6/h1,7H2",pKb,6.72,22,,E3bg,Approximate,R19,,,"prop-2-ene, 1-amino-2,3,3-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4139,C#CCN(CC)CC,"InChI=1S/C7H13N/c1-4-7-8(5-2)6-3/h1H,5-7H2,2-3H3",pKaH1,7.97,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"prop-2-yne, diethylamino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4140,C#CCN(C)C,"InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3",pKaH1,7.45,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"prop-2-yne, dimethylamino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4141,CC(=O)OCCCCN(C)C,"InChI=1S/C8H17NO2/c1-8(10)11-7-5-4-6-9(2)3/h4-7H2,1-3H3",pKaH1,9.35,not_stated,,E,Uncertain,G37,,,"butane, 1-acetoxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4142,CC(C)C(C)(O)C(=N)N,"InChI=1S/C6H14N2O/c1-4(2)6(3,9)5(7)8/h4,9H,1-3H3,(H3,7,8)",pKaH1,11.6,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Approximate,G24,,,"butane, 2-amidino-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4142,CC(C)C(C)(O)C(=N)N,"InChI=1S/C6H14N2O/c1-4(2)6(3,9)5(7)8/h4,9H,1-3H3,(H3,7,8)",pKa1,13.26,25,"I=0.1(KCl), ""mixed"" constant","E3bg, R3h",Uncertain,G24,,,"butane, 2-amidino-2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,11.568,0,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,11.177,10,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.812,20,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.471,30,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.15,40,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,9.85,50,"(m), I=0.05 to 0.20, m=0.01-0.045",E2c,Approximate,C33,Thermodynamic quantities are derived from the results,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.77,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.998,15,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN",Approximate,D12,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.653,25,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN",Approximate,D12,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4143,CCCCN,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",pKaH1,10.351,35,"Rate of removal of, from Cl from beta-chloroisobutyric acid","CAT, KIN",Approximate,D12,,,"butane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH1,10.39,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH2,9.56,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH3,8.79,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH4,6.54,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH5,4.25,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4144,CCC(CNCCN)(CNCCN)CNCCN,"InChI=1S/C12H32N6/c1-2-12(9-16-6-3-13,10-17-7-4-14)11-18-8-5-15/h16-18H,2-11,13-15H2,1H3",pKaH6,1.5,25,"C=0.001M, I=0.1(NaClO4) , uncertainty because of overlapping pK values",E3bg,Uncertain,G31,,,"butane, 1-(2-aminoethyl)amino-2,2-bis(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4145,NCCCCO,"InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2",pKaH1,10.38,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"butane, 1-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,10.353,0,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.999,10,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.672,20,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.365,30,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,9.077,40,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,8.808,50,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4146,CCC(N)CO,"InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3",pKaH1,8.555,60,"(m), I=0.10 to 0.40",E2b,Reliable,T19,Thermodynamic quantities are derived from the results,,"butane, 2-amino-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.94,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.83,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.83,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.74,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.66,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.58,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.38,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.41,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.36,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.35,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH1,10.13,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4147,CCCCNC(N)CC,"InChI=1S/C7H18N2/c1-3-5-6-9-7(8)4-2/h7,9H,3-6,8H2,1-2H3",pKaH2,8.05,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, 1-aminopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.78,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.75,15,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.6,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.45,20,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.43,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.35,25,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.33,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.24,30,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.25,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,8.11,35,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH1,10.04,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4148,CCCCN(CCCC)CCCN,"InChI=1S/C11H26N2/c1-3-5-9-13(10-6-4-2)11-7-8-12/h3-12H2,1-2H3",pKaH2,7.86,45,"Insufficient details, I=0",,Uncertain,T22,Thermodynamic quantities are derived from the results,,"butane, aminopropyl-N-(n-butyl)amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,9.1,15,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.99,20,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.89,25,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.67,35,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.48,45,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4149,CCCCN(CCO)CCO,"InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3",pKaH1,8.29,55,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"butane, 1-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4150,CCC(C)NC(C)CC,"InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3",pKaH1,10.91,25,,E3b,Approximate,C16,,,"butane, 2-sec-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4151,CCC(C)NCCNC(C)CC,"InChI=1S/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3",pKaH1,10.18,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4151,CCC(C)NCCNC(C)CC,"InChI=1S/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3",pKaH2,9.08,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4151,CCC(C)NCCNC(C)CC,"InChI=1S/C10H24N2/c1-5-9(3)11-7-8-12-10(4)6-2/h9-12H,5-8H2,1-4H3",pKaH3,3.6,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"butane, 2-[2-(2-butylamino)ethyl]amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4152,CCC(O)CN(CC(O)CC)C(C)(C)C,"InChI=1S/C12H27NO2/c1-6-10(14)8-13(12(3,4)5)9-11(15)7-2/h10-11,14-15H,6-9H2,1-5H3",pKaH1,9.6,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4152,CCC(O)CN(CC(O)CC)C(C)(C)C,"InChI=1S/C12H27NO2/c1-6-10(14)8-13(12(3,4)5)9-11(15)7-2/h10-11,14-15H,6-9H2,1-5H3",pKaH1,9,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4152,CCC(O)CN(CC(O)CC)C(C)(C)C,"InChI=1S/C12H27NO2/c1-6-10(14)8-13(12(3,4)5)9-11(15)7-2/h10-11,14-15H,6-9H2,1-5H3",pKaH1,8.5,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4153,CCC(O)CN(CCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,9.4,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4153,CCC(O)CN(CCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8.8,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4153,CCC(O)CN(CCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4153,CCC(O)CN(CCO)C(C)(C)C,"InChI=1S/C10H23NO2/c1-5-9(13)8-11(6-7-12)10(2,3)4/h9,12-13H,5-8H2,1-4H3",pKaH1,8,68,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4154,CCC(O)CN(CC(C)O)C(C)(C)C,"InChI=1S/C11H25NO2/c1-6-10(14)8-12(7-9(2)13)11(3,4)5/h9-10,13-14H,6-8H2,1-5H3",pKaH1,9.5,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4154,CCC(O)CN(CC(C)O)C(C)(C)C,"InChI=1S/C11H25NO2/c1-6-10(14)8-12(7-9(2)13)11(3,4)5/h9-10,13-14H,6-8H2,1-5H3",pKaH1,8.9,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4154,CCC(O)CN(CC(C)O)C(C)(C)C,"InChI=1S/C11H25NO2/c1-6-10(14)8-12(7-9(2)13)11(3,4)5/h9-10,13-14H,6-8H2,1-5H3",pKaH1,8.4,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-t-butyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4155,CCCCNC(C)C#N,"InChI=1S/C7H14N2/c1-3-4-5-9-7(2)6-8/h7,9H,3-5H2,1-2H3",pKaH1,8.3,20,C=0.1M,E3bg,Approximate,G18,,,"butane, 1-(2-cyano)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4156,CCC(N)CN,"InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3",pKaH1,9.388,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"butane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4156,CCC(N)CN,"InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3",pKaH2,6.399,25,I=0.040 to 0.35,E3bg,Reliable,P44,,,"butane, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4157,CC(N)CCN,"InChI=1S/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3",pKaH1,10.5,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"butane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4157,CC(N)CCN,"InChI=1S/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3",pKaH2,8.42,25,I=0.03-2.0(NaClO4),E3bg,Approximate,N11,,,"butane, 1,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4158,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH1,10.804,25,"I=0.5(KNO3), C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4158,NCCCCN,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,pKaH2,9.634,25,"I=0.5(KNO3), C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"butane, 1,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,10.4,0,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.9,0,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,10.18,10,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.7,10,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,9.88,20,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.4,20,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,9.7,30,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.25,30,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH1,9.56,40,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4159,CC(C)(N)C(C)(C)N,"InChI=1S/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3",pKaH2,6.1,40,I=0.1(KNO3),E3dg,Uncertain,P42,,,"butane, 2,3-diamino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4160,CCC(N)(CC)CN,"InChI=1S/C6H16N2/c1-3-6(8,4-2)5-7/h3-5,7-8H2,1-2H3",pKaH1,10.08,,,E3b,,K20,,,"butane, 1,2-diamino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4160,CCC(N)(CC)CN,"InChI=1S/C6H16N2/c1-3-6(8,4-2)5-7/h3-5,7-8H2,1-2H3",pKaH2,6.62,,,E3b,,K20,,,"butane, 1,2-diamino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4161,CCCCN(CCCC)CCCC,"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",pKb,5.4,,,,,P51,,,"butane, 1-dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4162,CN(C)CCCCO,"InChI=1S/C6H15NO/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3",pKaH1,9.55,not_stated,,E,Uncertain,G37,,,"butane, 1-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4163,CCC(O)CN(CC)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,9.2,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4163,CCC(O)CN(CC)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4163,CCC(O)CN(CC)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.4,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4163,CCC(O)CN(CC)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-9(12)7-11(6-3)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.2,68,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxybutyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4164,CCC(O)CN(CC)CCO,"InChI=1S/C8H19NO2/c1-3-8(11)7-9(4-2)5-6-10/h8,10-11H,3-7H2,1-2H3",pKaH1,9.1,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4164,CCC(O)CN(CC)CCO,"InChI=1S/C8H19NO2/c1-3-8(11)7-9(4-2)5-6-10/h8,10-11H,3-7H2,1-2H3",pKaH1,8.6,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4164,CCC(O)CN(CC)CCO,"InChI=1S/C8H19NO2/c1-3-8(11)7-9(4-2)5-6-10/h8,10-11H,3-7H2,1-2H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxyethyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4165,CCC(O)CN(CC)CC(C)O,"InChI=1S/C9H21NO2/c1-4-9(12)7-10(5-2)6-8(3)11/h8-9,11-12H,4-7H2,1-3H3",pKaH1,9.2,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4165,CCC(O)CN(CC)CC(C)O,"InChI=1S/C9H21NO2/c1-4-9(12)7-10(5-2)6-8(3)11/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4165,CCC(O)CN(CC)CC(C)O,"InChI=1S/C9H21NO2/c1-4-9(12)7-10(5-2)6-8(3)11/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 1-(N-ethyl-2-hydroxypropyl)amino-2-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4166,CCCCNCCC(N)=NO,"InChI=1S/C7H17N3O/c1-2-3-5-9-6-4-7(8)10-11/h9,11H,2-6H2,1H3,(H2,8,10)",pKaH1,9.6,20,C=0.1M,E3bg,Approximate,G18,,,"butane, 1-[2-(N-hydroxy)amidinoethyl]amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4166,CCCCNCCC(N)=NO,"InChI=1S/C7H17N3O/c1-2-3-5-9-6-4-7(8)10-11/h9,11H,2-6H2,1H3,(H2,8,10)",pKaH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"butane, 1-[2-(N-hydroxy)amidinoethyl]amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.9,32,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.65,28,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.7,42,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4167,CCC(O)CN(C)CC(O)CC,"InChI=1S/C9H21NO2/c1-4-8(11)6-10(3)7-9(12)5-2/h8-9,11-12H,4-7H2,1-3H3",pKaH1,8.3,58.5,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4168,CCCN(CC(O)CC)CC(O)CC,"InChI=1S/C11H25NO2/c1-4-7-12(8-10(13)5-2)9-11(14)6-3/h10-11,13-14H,4-9H2,1-3H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4168,CCCN(CC(O)CC)CC(O)CC,"InChI=1S/C11H25NO2/c1-4-7-12(8-10(13)5-2)9-11(14)6-3/h10-11,13-14H,4-9H2,1-3H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4168,CCCN(CC(O)CC)CC(O)CC,"InChI=1S/C11H25NO2/c1-4-7-12(8-10(13)5-2)9-11(14)6-3/h10-11,13-14H,4-9H2,1-3H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxybutyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,8.7,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,8.2,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,8.3,40,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,8.1,56,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4169,CCC(O)CN(C)CCO,"InChI=1S/C7H17NO2/c1-3-7(10)6-8(2)4-5-9/h7,9-10H,3-6H2,1-2H3",pKaH1,7.9,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4170,CCCN(CCO)CC(O)CC,"InChI=1S/C9H21NO2/c1-3-5-10(6-7-11)8-9(12)4-2/h9,11-12H,3-8H2,1-2H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4170,CCCN(CCO)CC(O)CC,"InChI=1S/C9H21NO2/c1-3-5-10(6-7-11)8-9(12)4-2/h9,11-12H,3-8H2,1-2H3",pKaH1,8.5,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4170,CCCN(CCO)CC(O)CC,"InChI=1S/C9H21NO2/c1-3-5-10(6-7-11)8-9(12)4-2/h9,11-12H,3-8H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxyethyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4171,CCC(O)CN(C)CC(C)O,"InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4171,CCC(O)CN(C)CC(C)O,"InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3",pKaH1,8.5,40,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4171,CCC(O)CN(C)CC(C)O,"InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4171,CCC(O)CN(C)CC(C)O,"InChI=1S/C8H19NO2/c1-4-8(11)6-9(3)5-7(2)10/h7-8,10-11H,4-6H2,1-3H3",pKaH1,8.2,58.6,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-methyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4172,CCCN(CC(C)O)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-6-11(7-9(3)12)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4172,CCCN(CC(C)O)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-6-11(7-9(3)12)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.6,39,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4172,CCCN(CC(C)O)CC(O)CC,"InChI=1S/C10H23NO2/c1-4-6-11(7-9(3)12)8-10(13)5-2/h9-10,12-13H,4-8H2,1-3H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"butane, 2-hydroxy-1-(2-hydroxypropyl-N-propyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4173,CC(C)CCNCCC(C)C,"InChI=1S/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3",pKaH1,10.92,25,,E3b,Approximate,C16,,,"butane, 1-isopentylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4174,CCCCNC,"InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3",pKaH1,10.9,25,,E3b,Approximate,C16,,,"butane, 1-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4175,C=CC(C)(C)NC(C)(C)CC,"InChI=1S/C10H21N/c1-7-9(3,4)11-10(5,6)8-2/h7,11H,1,8H2,2-6H3",pKaH1,10.8,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"butane, 2-methyl-2-(1,1-dimethylallyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4176,C#CC(C)(C)NC(C)(C)CC,"InChI=1S/C10H19N/c1-7-9(3,4)11-10(5,6)8-2/h1,11H,8H2,2-6H3",pKaH1,9,25,Insufficient details,,Uncertain,H30,,,"butane, 2-methyl-2-(1,1-dimethylpropargyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4177,CCC(C)CNC(C)(C)CC,"InChI=1S/C10H23N/c1-6-9(3)8-11-10(4,5)7-2/h9,11H,6-8H2,1-5H3",pKaH1,11.6,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"butane, 2-methyl-2-(2-methylbutyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4178,CC#CCN(C)C,"InChI=1S/C6H11N/c1-4-5-6-7(2)3/h6H2,1-3H3",pKaH1,8.28,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"but-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4179,C#CC(C)(C)N(C)C,"InChI=1S/C7H13N/c1-6-7(2,3)8(4)5/h1H,2-5H3",pKaH1,7.96,25,Extrapolation from results in CH3OH-water mixtures,E3bg,Approximate,K37,,,"but-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4180,CCCCCN,"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3",pKaH1,10.79,20,"C=0.05M, I=<0.04",E3bh,Approximate,A30,,,"pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4181,NCCCCCO,"InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2",pKaH1,10.61,20,"C=0.05M, I<0.04",E3bh,Approximate,A30,,,"pentane, 1-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4182,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH1,10.916,25,"I=0.5(KNO3), C=0.01M, ""mixed"" constants",E3bg,Approximate,B13,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4182,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH2,10.05,25,"I=0.5(KNO3), C=0.01M, ""mixed"" constants",E3bg,Approximate,B13,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4182,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH1,10.93,25,Extrapolated to C=0,E3bg,Approximate,G4,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4182,NCCCCCN,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,pKaH2,10.05,25,Extrapolated to C=0,E3bg,Approximate,G4,,,"pentane, 1,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4183,CCCCCN(CCO)CC(O)CC,"InChI=1S/C11H25NO2/c1-3-5-6-7-12(8-9-13)10-11(14)4-2/h11,13-14H,3-10H2,1-2H3",pKaH1,9.1,25,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4183,CCCCCN(CCO)CC(O)CC,"InChI=1S/C11H25NO2/c1-3-5-6-7-12(8-9-13)10-11(14)4-2/h11,13-14H,3-10H2,1-2H3",pKaH1,8.6,39,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4183,CCCCCN(CCO)CC(O)CC,"InChI=1S/C11H25NO2/c1-3-5-6-7-12(8-9-13)10-11(14)4-2/h11,13-14H,3-10H2,1-2H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4184,CCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3",pKaH1,9.1,25,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4184,CCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3",pKaH1,8.6,39,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4184,CCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3",pKaH1,8.2,58,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4185,CCCCCN(CCO)CC(C)O,"InChI=1S/C10H23NO2/c1-3-4-5-6-11(7-8-12)9-10(2)13/h10,12-13H,3-9H2,1-2H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4185,CCCCCN(CCO)CC(C)O,"InChI=1S/C10H23NO2/c1-3-4-5-6-11(7-8-12)9-10(2)13/h10,12-13H,3-9H2,1-2H3",pKaH1,8.4,39,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4185,CCCCCN(CCO)CC(C)O,"InChI=1S/C10H23NO2/c1-3-4-5-6-11(7-8-12)9-10(2)13/h10,12-13H,3-9H2,1-2H3",pKaH1,8,58,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4186,CCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3",pKaH1,9.2,25,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4186,CCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4186,CCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8.3,58,I=0.06,E3bg,Uncertain,P18,,,"pentane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4187,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH1,10.12,20,"C=0.001-0.009M, extrapolated to I=0",E3bg,Approximate,G3,,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4187,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH2,8.87,20,"C=0.001-0.009M, extrapolated to I=0",E3bg,Approximate,G3,,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4187,CCC(CC)NCCNCCNC(CC)CC,"InChI=1S/C14H33N3/c1-5-13(6-2)16-11-9-15-10-12-17-14(7-3)8-4/h13-17H,5-12H2,1-4H3",pKaH3,3.25,20,"C=0.001-0.009M, extrapolated to I=0",E3bg,Uncertain,G3,,,"pentane, 3-(3-pentylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp4188,NCC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,"InChI=1S/C5H4Cl5N/c6-2(1-11)3(7)4(8)5(9)10/h1,11H2",pKb,7.22,22,,E3bg,Approximate,R19,,,"penta-2-4-diene, 1-amino-2,3,4,5,5-pentachloro-",['manual_no_smiles'],1,,perrin_supp,,B,, +perrin_supp4189,CCC#CCN(C)C,"InChI=1S/C7H13N/c1-4-5-6-7-8(2)3/h4,7H2,1-3H3",pKaH1,7.98,25,C=0.003-0.008M,E3bg,Approximate,K37,,,"pent-2-yne, 1-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4190,CC#CC(C)(C)N(C)C,"InChI=1S/C8H15N/c1-6-7-8(2,3)9(4)5/h1-5H3",pKaH1,8.91,25,Extrapolation from results in CH3-OH mixtures,E3bg,Approximate,K37,,,"pent-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4191,CCC(C)CC(C)N,"InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3",pKb,3.46,not_stated,,E3dg,Uncertain,C10,,,"hexane, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4192,CCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C14H31NO2/c1-4-7-8-9-10-15(11-13(16)5-2)12-14(17)6-3/h13-14,16-17H,4-12H2,1-3H3",pKaH1,8.6,25,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4192,CCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C14H31NO2/c1-4-7-8-9-10-15(11-13(16)5-2)12-14(17)6-3/h13-14,16-17H,4-12H2,1-3H3",pKaH1,8.2,39,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4192,CCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C14H31NO2/c1-4-7-8-9-10-15(11-13(16)5-2)12-14(17)6-3/h13-14,16-17H,4-12H2,1-3H3",pKaH1,7.7,58,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4193,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH1,11.024,25,"I=0.5(KNO3) C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4193,NCCCCCCN,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,pKaH2,10.242,25,"I=0.5(KNO3) C=0.007M, ""mixed"" constants",E3bg,Approximate,B13,,,"hexane, 1,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4194,CCCCCCN(CCO)CC(O)CC,"InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4194,CCCCCCN(CCO)CC(O)CC,"InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3",pKaH1,8.7,39,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4194,CCCCCCN(CCO)CC(O)CC,"InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3",pKaH1,8.4,47,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4194,CCCCCCN(CCO)CC(O)CC,"InChI=1S/C12H27NO2/c1-3-5-6-7-8-13(9-10-14)11-12(15)4-2/h12,14-15H,3-11H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4195,CCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-6-7-8-9-14(10-12(3)15)11-13(16)5-2/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8.9,25,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4195,CCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-6-7-8-9-14(10-12(3)15)11-13(16)5-2/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8.5,39,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4195,CCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C13H29NO2/c1-4-6-7-8-9-14(10-12(3)15)11-13(16)5-2/h12-13,15-16H,4-11H2,1-3H3",pKaH1,8,38,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4196,CCCCCCN(CCO)CC(C)O,"InChI=1S/C11H25NO2/c1-3-4-5-6-7-12(8-9-13)10-11(2)14/h11,13-14H,3-10H2,1-2H3",pKaH1,9,25,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4196,CCCCCCN(CCO)CC(C)O,"InChI=1S/C11H25NO2/c1-3-4-5-6-7-12(8-9-13)10-11(2)14/h11,13-14H,3-10H2,1-2H3",pKaH1,8.5,39,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4196,CCCCCCN(CCO)CC(C)O,"InChI=1S/C11H25NO2/c1-3-4-5-6-7-12(8-9-13)10-11(2)14/h11,13-14H,3-10H2,1-2H3",pKaH1,8.1,58,I=0.06,E3bg,Uncertain,P18,,,"hexane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4197,CCC#CC(C)(C)N(C)C,"InChI=1S/C9H17N/c1-6-7-8-9(2,3)10(4)5/h6H2,1-5H3",pKaH1,8.79,25,Extrapolation from results in CH3OH-water mixtures,E3bg,Approximate,K37,,,"hex-3-yne, 2-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4198,CCCCCC(C)N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",pKb,3.52,not_stated,,E3dg,Uncertain,C10,,,"heptane, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4199,CCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3",pKaH1,7.5,25,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4199,CCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3",pKaH1,7,39,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4199,CCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3",pKaH1,6.6,58,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4199,CCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C16H35NO2/c1-4-7-8-9-10-11-12-17(13-15(18)5-2)14-16(19)6-3/h15-16,18-19H,4-14H2,1-3H3",pKaH1,6.4,68,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4200,CCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3",pKaH1,8.3,25,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4200,CCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3",pKaH1,7.8,39,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4200,CCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3",pKaH1,7.1,58,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4200,CCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C14H31NO2/c1-3-5-6-7-8-9-10-15(11-12-16)13-14(17)4-2/h14,16-17H,3-13H2,1-2H3",pKaH1,6.8,68,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,7.7,25,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,7.65,31,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,7.3,39,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,7.2,40,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,6.95,48,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,6.8,58,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4201,CCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C15H33NO2/c1-4-6-7-8-9-10-11-16(12-14(3)17)13-15(18)5-2/h14-15,17-18H,4-13H2,1-3H3",pKaH1,6.5,68,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4202,CCCCCCCCN(CCO)CC(C)O,"InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3",pKaH1,7.95,36,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4202,CCCCCCCCN(CCO)CC(C)O,"InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3",pKaH1,7.8,39,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4202,CCCCCCCCN(CCO)CC(C)O,"InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3",pKaH1,7.5,58,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4202,CCCCCCCCN(CCO)CC(C)O,"InChI=1S/C13H29NO2/c1-3-4-5-6-7-8-9-14(10-11-15)12-13(2)16/h13,15-16H,3-12H2,1-2H3",pKaH1,7.2,68,I=0.06,E3bg,Uncertain,P18,,,"octane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4203,CCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3",pKaH1,6.6,25,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4203,CCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3",pKaH1,6.1,39,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4203,CCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3",pKaH1,5.6,58,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4203,CCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C18H39NO2/c1-4-7-8-9-10-11-12-13-14-19(15-17(20)5-2)16-18(21)6-3/h17-18,20-21H,4-16H2,1-3H3",pKaH1,5.4,68,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4204,CCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3",pKaH1,7.2,25,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4204,CCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3",pKaH1,6.6,39,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4204,CCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3",pKaH1,6.1,58,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4204,CCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C16H35NO2/c1-3-5-6-7-8-9-10-11-12-17(13-14-18)15-16(19)4-2/h16,18-19H,3-15H2,1-2H3",pKaH1,5.8,68,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4205,CCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3",pKaH1,6.7,25,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4205,CCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3",pKaH1,6.4,39,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4205,CCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3",pKaH1,5.8,58,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4205,CCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C17H37NO2/c1-4-6-7-8-9-10-11-12-13-18(14-16(3)19)15-17(20)5-2/h16-17,19-20H,4-15H2,1-3H3",pKaH1,5.6,68,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxybutyl-N-2-hydroxpropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4206,CCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3",pKaH1,7.5,25,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4206,CCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3",pKaH1,7,39,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4206,CCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3",pKaH1,6.6,58,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4206,CCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C15H33NO2/c1-3-4-5-6-7-8-9-10-11-16(12-13-17)14-15(2)18/h15,17-18H,3-14H2,1-2H3",pKaH1,6.5,68,I=0.06,E3bg,Uncertain,P18,,,"decane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4207,CCCCCCCCCCCCN,"InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3",pKb,3.37,25,,,,M23,,,"dodecane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4208,CCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3",pKaH1,5.6,25,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(bis-2-hydroxybutyl) amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4208,CCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3",pKaH1,5.3,39,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(bis-2-hydroxybutyl) amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4208,CCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3",pKaH1,4.6,58,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(bis-2-hydroxybutyl) amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4208,CCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C20H43NO2/c1-4-7-8-9-10-11-12-13-14-15-16-21(17-19(22)5-2)18-20(23)6-3/h19-20,22-23H,4-18H2,1-3H3",pKaH1,4.35,68,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(bis-2-hydroxybutyl) amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4209,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,6.4,25,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4209,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,6.1,39,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4209,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,5.7,58,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4210,CCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3",pKaH1,6.2,25,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4210,CCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3",pKaH1,5.6,39,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4210,CCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3",pKaH1,5.1,58,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4210,CCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C19H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-20(16-18(3)21)17-19(22)5-2/h18-19,21-22H,4-17H2,1-3H3",pKaH1,4.8,68,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4211,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,6.5,25,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4211,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,6.3,39,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4211,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,5.8,58,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4211,CCCCCCCCCCCCN(CCO)CC(O)CC,"InChI=1S/C18H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-19(15-16-20)17-18(21)4-2/h18,20-21H,3-17H2,1-2H3",pKaH1,5.6,68,I=0.06,E3bg,Uncertain,P18,,,"dodecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4212,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,5.7,25,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4212,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.9,39,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4212,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.5,58,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4212,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.1,68,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,6.1,25,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,6,35,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,5.85,40,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,5.6,48.5,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,5.2,58,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4213,CCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C22H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)5-2)20-22(25)6-3/h21-22,24-25H,4-20H2,1-3H3",pKaH1,4.8,68,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxyethyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4214,CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3",pKaH1,6.1,25,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4214,CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3",pKaH1,5.4,39,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4214,CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3",pKaH1,4.9,58,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4214,CCCCCCCCCCCCCCN(CC(C)O)CC(O)CC,"InChI=1S/C21H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22(18-20(3)23)19-21(24)5-2/h20-21,23-24H,4-19H2,1-3H3",pKaH1,4.4,68,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxybutyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4215,CCCCCCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3",pKaH1,6.3,25,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4215,CCCCCCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3",pKaH1,5.6,39,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4215,CCCCCCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3",pKaH1,5.2,58,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4215,CCCCCCCCCCCCCCN(CCO)CC(C)O,"InChI=1S/C19H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(16-17-21)18-19(2)22/h19,21-22H,3-18H2,1-2H3",pKaH1,4.8,68,I=0.06,E3bg,Uncertain,P18,,,"tetradecane, 1-(N-2-hydroxyethyl-N-2-hydroxypropyl)amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,5.6,25,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,5.3,35,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.95,39,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.9,48,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.8,50,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4216,CCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C24H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(26)5-2)22-24(27)6-3/h23-24,26-27H,4-22H2,1-3H3",pKaH1,4.4,58,I=0.06,E3bg,Uncertain,P18,,,"hexadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4217,CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C26H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-25(28)5-2)24-26(29)6-3/h25-26,28-29H,4-24H2,1-3H3",pKaH1,5.6,25,I=0.06,,,P18,,,"octadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4217,CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C26H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-25(28)5-2)24-26(29)6-3/h25-26,28-29H,4-24H2,1-3H3",pKaH1,4.95,39,I=0.06,,,P18,,,"octadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4217,CCCCCCCCCCCCCCCCCCN(CC(O)CC)CC(O)CC,"InChI=1S/C26H55NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(23-25(28)5-2)24-26(29)6-3/h25-26,28-29H,4-24H2,1-3H3",pKaH1,4.4,58,I=0.06,,,P18,,,"octadecane, 1-(bis-2-hydroxybutyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4219,NC1CC1,"InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2",pKaH1,9.1,25,,,,L36,,,"cyclopropane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4220,NC1CC1c1ccc(Br)cc1,"InChI=1S/C9H10BrN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2",pKaH1,8.13,25,,O1,Approximate,F9,,,"cyclopropane, trans-1-amino-2-(4-bromo)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4221,NC1CC1c1ccc(Cl)cc1,"InChI=1S/C9H10ClN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2",pKaH1,8.11,25,,O1,Approximate,F9,,,"cyclopropane, trans-1-amino-2-(4-chloro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4222,NC1CC1c1ccc(F)cc1,"InChI=1S/C9H10FN/c10-7-3-1-6(2-4-7)8-5-9(8)11/h1-4,8-9H,5,11H2",pKaH1,8.25,25,,O1,Approximate,F9,,,"cyclopropane, rans-1-amino-2-(4-fluoro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4223,COc1ccc(C2CC2N)cc1,"InChI=1S/C10H13NO/c1-12-8-4-2-7(3-5-8)9-6-10(9)11/h2-5,9-10H,6,11H2,1H3",pKaH1,8.32,25,,O1,Approximate,F9,,,"cyclopropane, trans-1-amino-2-(4-methoxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4224,Cc1ccc(C2CC2N)cc1,"InChI=1S/C10H13N/c1-7-2-4-8(5-3-7)9-6-10(9)11/h2-5,9-10H,6,11H2,1H3",pKaH1,8.33,25,,O1,Approximate,F9,,,"cyclopropane, trans-1-amino-2-(4-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4225,N[C@@H]1C[C@H]1c1ccccc1,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1",pKaH1,8.27,25,I=0.01 to 0.10,"O1, R4",Approximate,F9,,,"cyclopropane, trans-1-amino-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4226,NC1CCC1,"InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2",pKaH1,3.96,25,,E3dg,Uncertain,W17,,,"cyclobutane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4227,NC1CCCC1,"InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2",pKaH1,10.65,25,,E3b,Approximate,C16,,,"cyclopentane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4228,NCCNCC1CCCC1,"InChI=1S/C8H18N2/c9-5-6-10-7-8-3-1-2-4-8/h8,10H,1-7,9H2",pKaH1,10.41,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4228,NCCNCC1CCCC1,"InChI=1S/C8H18N2/c9-5-6-10-7-8-3-1-2-4-8/h8,10H,1-7,9H2",pKaH2,7.3,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4229,C1CCC(NC2CCCC2)C1,"InChI=1S/C10H19N/c1-2-6-9(5-1)11-10-7-3-4-8-10/h9-11H,1-8H2",pKaH1,10.93,25,,E3b,Approximate,C16,,,"cyclopentane, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4230,C1CCC(NCCNC2CCCC2)C1,"InChI=1S/C12H24N2/c1-2-6-11(5-1)13-9-10-14-12-7-3-4-8-12/h11-14H,1-10H2",pKaH1,10.36,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4230,C1CCC(NCCNC2CCCC2)C1,"InChI=1S/C12H24N2/c1-2-6-11(5-1)13-9-10-14-12-7-3-4-8-12/h11-14H,1-10H2",pKaH2,7.37,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4231,C1CCC(CNCCNCC2CCCC2)C1,"InChI=1S/C14H28N2/c1-2-6-13(5-1)11-15-9-10-16-12-14-7-3-4-8-14/h13-16H,1-12H2",pKaH1,10.34,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4231,C1CCC(CNCCNCC2CCCC2)C1,"InChI=1S/C14H28N2/c1-2-6-13(5-1)11-15-9-10-16-12-14-7-3-4-8-14/h13-16H,1-12H2",pKaH2,7.41,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclopentane, (cyclopentylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4232,CNC(C)CC1CCCC1,"InChI=1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3",pKb,3.53,not_stated,,E3dg,Uncertain,C10,,,"cyclopentane, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp4233,NC1CCCCC1,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",pKaH1,10.63,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,"cyclohexane, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp4234,NCCNCCC1CCCCC1,"InChI=1S/C10H22N2/c11-7-9-12-8-6-10-4-2-1-3-5-10/h10,12H,1-9,11H2",pKaH1,10.36,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4234,NCCNCCC1CCCCC1,"InChI=1S/C10H22N2/c11-7-9-12-8-6-10-4-2-1-3-5-10/h10,12H,1-9,11H2",pKaH2,7.3,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4235,NCCNCC1CCCCC1,"InChI=1S/C9H20N2/c10-6-7-11-8-9-4-2-1-3-5-9/h9,11H,1-8,10H2",pKaH1,10.47,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4235,NCCNCC1CCCCC1,"InChI=1S/C9H20N2/c10-6-7-11-8-9-4-2-1-3-5-9/h9,11H,1-8,10H2",pKaH2,7.38,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, aminoethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4236,CC1CCCCC1CNCCN,"InChI=1S/C10H22N2/c1-9-4-2-3-5-10(9)8-12-7-6-11/h9-10,12H,2-8,11H2,1H3",pKaH1,10.3,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, 1-(aminoethylaminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4236,CC1CCCCC1CNCCN,"InChI=1S/C10H22N2/c1-9-4-2-3-5-10(9)8-12-7-6-11/h9-10,12H,2-8,11H2,1H3",pKaH2,7.25,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, 1-(aminoethylaminomethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4237,N[C@@H]1CCCC[C@H]1O,"InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1",pKaH1,9.63,23,C=0.01M. I=0.01,E3dg,Approximate,I3,,,"cyclohexane, trans-1-amino-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp4238,C1CCC(NC2CCCCC2)CC1,"InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2",pKaH1,11.25,25,,E3b,Approximate,C16,,,"cyclohexane, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4239,C1CCC(NCCNC2CCCCC2)CC1,"InChI=1S/C14H28N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h13-16H,1-12H2",pKaH1,10.3,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4239,C1CCC(NCCNC2CCCCC2)CC1,"InChI=1S/C14H28N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h13-16H,1-12H2",pKaH2,7.6,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylamino)ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4240,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH1,10.1,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Uncertain,G3,,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4240,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH2,9.2,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp4240,C1CCC(NCCNCCNC2CCCCC2)CC1,"InChI=1S/C16H33N3/c1-3-7-15(8-4-1)18-13-11-17-12-14-19-16-9-5-2-6-10-16/h15-19H,1-14H2",pKaH3,3.4,20,"C=0.001-0.010M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, cyclohexylaminoethylaminoethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp4241,C1CCC(CNCCNCC2CCCCC2)CC1,"InChI=1S/C16H32N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h15-18H,1-14H2",pKaH1,10.27,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4241,C1CCC(CNCCNCC2CCCCC2)CC1,"InChI=1S/C16H32N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h15-18H,1-14H2",pKaH2,7.43,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,K36,,,"cyclohexane, (cyclohexylmethylamino)ethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4242,C[NH+]1CCCCC1CCN(CC1CCCCC1)C1CCCCC1,"InChI=1S/C21H40N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h19-21H,2-18H2,1H3/p+1",pKaH1,6.69,25,,E,,S37,,,"cyclohexane, [N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium]ethyl]amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4243,C[NH+]1CCCCC1CCN(CC1CCCCC1)CC1CCCCC1,"InChI=1S/C22H42N2/c1-23-16-9-8-14-22(23)15-17-24(18-20-10-4-2-5-11-20)19-21-12-6-3-7-13-21/h20-22H,2-19H2,1H3/p+1",pKaH1,6.1,25,,E,,S37,,,"cyclohexane, [N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium]ethyl]aminomethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4244,C[NH+]1CCCCC1CCN(C1CCCCC1)C1CCCCC1,"InChI=1S/C20H38N2/c1-21-16-9-8-10-18(21)15-17-22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h18-20H,2-17H2,1H3/p+1",pKaH1,6.85,25,,E,,S37,,,"cyclohexane, [N-cyclohexyl-N-[2-(N-methyl)piperidinium]ethyl]amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4245,N[C@@H]1CCC[C@H](N)C1,"InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6+",pKaH1,10.3,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, cis-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp4245,N[C@@H]1CCC[C@H](N)C1,"InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6+",pKaH2,8.29,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, cis-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp4246,N[C@H]1CCC[C@H](N)C1,"InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6-/m0/s1",pKaH1,10.36,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, trans-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp4246,N[C@H]1CCC[C@H](N)C1,"InChI=1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2/t5-,6-/m0/s1",pKaH2,8.54,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, trans-1,3-diamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp4247,NC1CC(N)C(O)C(O)C1O,"InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2",pKaH1,8.95,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, 4,6-diamino-1,2,3-trihydroxy- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp4247,NC1CC(N)C(O)C(O)C1O,"InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2",pKaH2,7.14,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"cyclohexane, 4,6-diamino-1,2,3-trihydroxy- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp4248,CNC(C)CC1CCCCC1,"InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3",pKb,3.48,,,,,K21,,,"cyclohexane, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp4249,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH1,10.1,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Uncertain,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4249,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH2,9.1,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp4249,CC1CCCCC1NCCNCCNC1CCCCC1C,"InChI=1S/C18H37N3/c1-15-7-3-5-9-17(15)20-13-11-19-12-14-21-18-10-6-4-8-16(18)2/h15-21H,3-14H2,1-2H3",pKaH3,3.5,20,"C=0.001-0.008M, extrapolated to I=0",E3bg,Approximate,G3,,,"cyclohexane, 2-methyl-1-(2-methylcyclohexylaminoethylaminoethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp4250,N[C@]1C[C@](N)C[C@](N)C1,"InChI=1S/C6H12N3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H2",pKaH1,10.4,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4250,N[C@]1C[C@](N)C[C@](N)C1,"InChI=1S/C6H12N3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H2",pKaH2,8.7,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4250,N[C@]1C[C@](N)C[C@](N)C1,"InChI=1S/C6H12N3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H2",pKaH3,6.9,20,"I=0.1 (KCl), C=0.001M",not_stated,Uncertain,B66,,,"cyclohexane, cis-cis-1,3,5-triamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4251,NC12CC(C1)C2,"InChI=1S/C5H9N/c6-5-1-4(2-5)3-5/h4H,1-3,6H2",pKb,5.42,25,C=0.01M,E3dg,Uncertain,W17,,,"bicyclo[1.1.1]pentane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4252,NC12CCC(CC1)C2,"InChI=1S/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2",pKb,4.7,25,C=0.01M,E3dg,Uncertain,W16,,,"bicyclo[2.2.1]hexane, 1-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp4253,NC12CCC(CC1)C2,"InChI=1S/C7H13N/c8-7-3-1-6(5-7)2-4-7/h6H,1-5,8H2",pKb,3.8,25,C=0.01M,E3dg,Uncertain,W16,,,"bicyclo[2.2.1]heptane, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.71,20,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.58,25,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.39,30,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.25,35,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4253a,NC12CC3CC(CC(C3)C1)C2,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",pKaH1,10.14,37,I=0.005-0.1(KNO3),E3bg,Approximate,P18a,,,"tricyclo[3.3.1.1[3,7]]decane, 1-amino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4254,Nc1cc2c3c(cccc3c1)CC2,"InChI=1S/C12H11N/c13-11-6-9-3-1-2-8-4-5-10(7-11)12(8)9/h1-3,6-7H,4-5,13H2",pKaH1,4.5,25,,O5,Approximate,F10,,,"acenaphthene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4255,Nc1ccc2c3c(cccc13)CC2,"InChI=1S/C12H11N/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5,13H2",pKaH1,4.58,25,,O5,Approximate,F10,,,"acenaphthene, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.872,10,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.778,15,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.686,20,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.596,25,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.506,30,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.416,35,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.327,40,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.24,45,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.16,50,(m) I=0.04 to 0.16,"O1, R4",Reliable,B56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.76,15,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.674,20,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.577,25,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.499,30,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.327,40,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.255,45,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.178,50,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.56,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.737,20,"I=0.1 (acetate buffer), C=8x10-4M, pK of 2,3,4,5,6-d_5-aniline relative to aniline pK 4.714",O5,Approximate,B45,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.731,20,"pK of 2,4,6-d3-aniline",O5,Approximate,B45,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20 (assumed), +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.709,20,"pK of 3,5-d2-aniline",O5,Approximate,B45,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20 (assumed), +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.58,25,I=0.004,E3bg,Approximate,A56,,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4256,Nc1ccccc1,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",pKaH1,4.63,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,Aniline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4257,CC(=O)c1ccc(N)c(N)c1,"InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3",pKaH1,3.56,25,C=10-4m,O5,Approximate,V6,,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4257,CC(=O)c1ccc(N)c(N)c1,"InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3",pKaH(2-NH2),3.5,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4257,CC(=O)c1ccc(N)c(N)c1,"InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3",pKaH(1-NH2),2.25,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 4-acetyl-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4258,CCOc1ccc(NC(C)=O)cc1,"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",pKb,11.8,,,E,,E25,,,"aniline, N-acetyl-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp4259,CC(=O)c1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C8H8N2O3/c1-5(11)7-4-6(9)2-3-8(7)10(12)13/h2-4H,9H2,1H3",pKaH1,-0.14,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 3-acetyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4260,CC(=O)c1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C8H8N2O3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,9H2,1H3",pKaH1,-2.85,25,In aq. HClO4,O6,Uncertain,S16,,,"aniline, 4-acetyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp4261,CC(=O)c1ccc(Sc2ccc(N)cc2)cc1,"InChI=1S/C14H13NOS/c1-10(16)11-2-6-13(7-3-11)17-14-8-4-12(15)5-9-14/h2-9H,15H2,1H3",pKaH1,3.31,25,,,,L29,,,"aniline, 4-(p-acetyl)phenylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4262,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH1,4.47,25,C=5x10-4M,O5,Approximate,V6,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4262,Nc1ccccc1N,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",pKaH2,0.67,25,"H+ function, ag. H2SO4 solutions",O6,Approximate,V7,,,"aniline, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4263,Nc1ccccc1CNCCNCc1ccccc1N,"InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2",pKaH1,9,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4263,Nc1ccccc1CNCCNCc1ccccc1N,"InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2",pKaH2,5.9,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4263,Nc1ccccc1CNCCNCc1ccccc1N,"InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2",pKaH3,2.32,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4263,Nc1ccccc1CNCCNCc1ccccc1N,"InChI=1S/C16H22N4/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18/h1-8,19-20H,9-12,17-18H2",pKaH4,2,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"aniline, 2-(2-aminobenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4264,Nc1ccc(Br)cc1N,"InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH1,3.69,25,C=5x10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4264,Nc1ccc(Br)cc1N,"InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(2-NH2),3.31,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4264,Nc1ccc(Br)cc1N,"InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(1-NH2),3.66,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4265,Nc1ccc(C(=O)O)cc1N,"InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)",pKaH1,3.49,25,C=10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4265,Nc1ccc(C(=O)O)cc1N,"InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)",pKaH(2-NH2),3.39,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4265,Nc1ccc(C(=O)O)cc1N,"InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)",pKaH(1-NH2),2.57,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4265,Nc1ccc(C(=O)O)cc1N,"InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)",pKaH2,-1.26,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4266,Nc1ccc(Cl)cc1N,"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH1,3.83,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4266,Nc1ccc(Cl)cc1N,"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(2-NH2),3.35,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4266,Nc1ccc(Cl)cc1N,"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(1-NH2),3.67,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4266,Nc1ccc(Cl)cc1N,"InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH2,-0.27,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4267,N#Cc1ccc(N)c(N)c1,"InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2",pKaH1,2.93,25,C=10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4267,N#Cc1ccc(N)c(N)c1,"InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2",pKaH(2-NH2),2.68,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4267,N#Cc1ccc(N)c(N)c1,"InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2",pKaH(1-NH2),1.96,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4267,N#Cc1ccc(N)c(N)c1,"InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2",pKaH2,-2.27,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4268,CCOc1ccc(N)c(N)c1,"InChI=1S/C8H12N2O/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2,9-10H2,1H3",pKaH1,4.82,25,C=5.10-4 M,O5,Approximate,V6,,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4268,CCOc1ccc(N)c(N)c1,"InChI=1S/C8H12N2O/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2,9-10H2,1H3",pKaH(2-NH2),3.84,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4268,CCOc1ccc(N)c(N)c1,"InChI=1S/C8H12N2O/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2,9-10H2,1H3",pKaH(1-NH2),4.72,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4269,CC(N)c1ccc(N)cc1,"InChI=1S/C8H12N2/c1-6(9)7-2-4-8(10)5-3-7/h2-6H,9-10H2,1H3",pKaH1,10.02,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"aniline, 4-(1-amino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4270,CC(N)c1ccc(N(C)C)cc1,"InChI=1S/C10H16N2/c1-8(11)9-4-6-10(7-5-9)12(2)3/h4-8H,11H2,1-3H3",pKaH1,9.15,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"aniline, 4-(1-amino)ethyl-N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4271,Nc1ccc(F)cc1N,"InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH1,4.28,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4271,Nc1ccc(F)cc1N,"InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(2-NH2),3.43,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4271,Nc1ccc(F)cc1N,"InChI=1S/C6H7FN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(1-NH2),4.03,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4272,Nc1ccc(I)cc1N,"InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH1,3.68,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4272,Nc1ccc(I)cc1N,"InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(2-NH2),3.4,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4272,Nc1ccc(I)cc1N,"InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",pKaH(1-NH2),3.57,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4273,COc1ccc(N)c(N)c1,"InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH1,4.83,25,C=6.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4273,COc1ccc(N)c(N)c1,"InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH(2-NH2),3.92,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4273,COc1ccc(N)c(N)c1,"InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH(1-NH2),4.76,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4274,Cc1ccc(N)c(N)c1,"InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH1,4.68,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4274,Cc1ccc(N)c(N)c1,"InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH(2-NH2),4.32,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4274,Cc1ccc(N)c(N)c1,"InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH(1-NH2),4.54,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4274,Cc1ccc(N)c(N)c1,"InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3",pKaH2,0.975,25,"C=5.10-4M HCl, KCl buffers",O6,Approximate,V7,,,"aniline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4275,Nc1cccc([N+](=O)[O-])c1N,"InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2",pKaH2,-4.1,25,"H+ function, aq. solutions",O6,Uncertain,V7,,,"aniline, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4276,Nc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2",pKaH1,2.61,25,C=10-4M,O5,Approximate,V6,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4276,Nc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2",pKaH(2-NH2),2.61,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4276,Nc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2",pKaH(1-NH2),1.39,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4276,Nc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C6H7N3O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,7-8H2",pKaH2,-2.75,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"aniline, 2-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4277,Nc1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2",pKaH1,5.2,,I=0,O,,T25,,,"aniline, N-(4-amino)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4278,CN(c1ccccc1)c1ccc(N)cc1,"InChI=1S/C13H14N2/c1-15(12-5-3-2-4-6-12)13-9-7-11(14)8-10-13/h2-10H,14H2,1H3",pKaH1,4.94,,I=0,O,,T25,,,"aniline, N-(4-amino)phenyl-N-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4279,CN(c1ccc(N)cc1)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H13N3O2/c1-15(11-4-2-10(14)3-5-11)12-6-8-13(9-7-12)16(17)18/h2-9H,14H2,1H3",pKaH1,4.03,25,,,,L29,,,"aniline, N-(4-amino)phenyl-N-methyl-4-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4280,NC1(N)C=CC(S(=O)(=O)O)=CC1,"InChI=1S/C6H10N2O3S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)",pKaH1,3.29,25,C=5.10-4M,O5,Approximate,V6,,,"aniline, 1-amino-4-sulpho-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4280,NC1(N)C=CC(S(=O)(=O)O)=CC1,"InChI=1S/C6H10N2O3S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)",pKaH(2-NH2),3.29,25,Calcd. pK for protonation on 2-NH2,O5,Approximate,V6,,,"aniline, 1-amino-4-sulpho-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4280,NC1(N)C=CC(S(=O)(=O)O)=CC1,"InChI=1S/C6H10N2O3S/c7-6(8)3-1-5(2-4-6)12(9,10)11/h1-3H,4,7-8H2,(H,9,10,11)",pKaH(1-NH2),2.48,25,Calcd. pK for protonation on 1-NH2,O5,Approximate,V6,,,"aniline, 1-amino-4-sulpho-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4281,c1ccc(CNc2ccccc2)cc1,"InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2",pKaH1,4.04,25,,O,Uncertain,F12,,,"aniline, N-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4282,Nc1ccc(Cc2ccccc2)cc1,"InChI=1S/C13H13N/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10,14H2",pKaH1,4.78,,I=0,O,,T25,,,"aniline, 4-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4283,CN1CCOC(CCN(Cc2ccccc2)c2ccccc2)C1,"InChI=1S/C20H26N2O/c1-21-14-15-23-20(17-21)12-13-22(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2-11,20H,12-17H2,1H3",pKaH1,1.22,25,,O,,S37,,,"aniline, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4284,Nc1ccc(C23CCCCC2C3)cc1,"InChI=1S/C13H17N/c14-12-6-4-10(5-7-12)13-8-2-1-3-11(13)9-13/h4-7,11H,1-3,8-9,14H2",pKaH1,4.78,not_stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-bicyclo[4.1.0]hept-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4285,Nc1ccc(C23CCCC2C3)cc1,"InChI=1S/C12H15N/c13-11-5-3-9(4-6-11)12-7-1-2-10(12)8-12/h3-6,10H,1-2,7-8,13H2",pKaH1,4.98,not_stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-bicyclo[3.1.0]hex-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.44,15,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.3,20,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.2,25,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.1,35,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,3.99,45,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,3.8,55,"I=0.01, extrapolated to I=0",E3dg,Approximate,C15,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.21,25,"I=0.01, extrapolated to I=0",E3ag,Approximate,D17,,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4286,OCCN(CCO)c1ccccc1,"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2",pKaH1,4.07,25,"I=0.01, extrapolated to I=0",O,Uncertain,F12,Thermodynamic quantities are derived from the results,,"aniline, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.755,10,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.676,15,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.602,20,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.527,25,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.453,30,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.388,35,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.325,40,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.268,45,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.211,50,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.154,55,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.102,60,"(m), I=0.002 to 0.00506",R4,Reliable,B59,,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4287,Nc1ccccc1Br,"InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.61,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.853,5,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.764,10,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.683,15,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.602,20,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.527,25,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.449,30,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.377,35,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.305,40,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.234,45,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.166,50,"(m), I=0.02 to 0.0601","O1, R4",Reliable,B57,,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4288,Nc1cccc(Br)c1,"InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.44,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,1% ethanol +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.245,5,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.149,10,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.058,15,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.971,20,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.888,25,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.807,30,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.728,35,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.654,40,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.582,45,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.511,50,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4289,Nc1ccc(Br)cc1,"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.86,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4290,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKaH1,1.6,30,"I=0.1(KCl), C=0.005 ""mixed"" constants",E3bg,Uncertain,S34,,,"aniline, 4-bromo-N-[N,N bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4290,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKa1,2.2,30,"I=0.1(KCl), C=0.005 ""mixed"" constants",E3bg,Uncertain,S34,,,"aniline, 4-bromo-N-[N,N bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4290,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKa2,5.9,30,assumes p_k1 and p_k2 differ by 0.6,E3bg,Approximate,S34,,,"aniline, 4-bromo-N-[N,N bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,A,30 (assumed), +perrin_supp4291,CCN(CC)c1ccc(Br)cc1,"InChI=1S/C10H14BrN/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3",pKaH1,5.81,25,Extrapolation from EtOh/H2O solutions,E3bg,Approximate,R11,,,"aniline, 4-bromo-N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,EtOh/H2O +perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.68,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,Room temp.,H2SO4 +perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.55,15,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.46,25,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.38,35,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.3,45,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.22,55,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-7.09,25,"Ho scale, aq. H2SO4, integrating area under absorption curve",O6,Uncertain,R29,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.58,25,No details,,Uncertain,K32,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4292,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.69,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-bromo-4,6-dinitro- -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,24+2,HClO4 +perrin_supp4293,Cc1cc(Br)ccc1N,"InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",pKaH1,3.71,25,I=0.02 C=5x10-4M. 1% ethanol,O5,Approximate,D7,,,"aniline, 4-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4294,Cc1cc(N)ccc1Br,"InChI=1S/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3",pKaH1,4.05,25,"I=0.02, C=5x10-4g. 1% ethanol",O5,Approximate,D7,,,"aniline, 4-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4295,CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H10BrN3O4/c1-15(10-4-2-9(14)3-5-10)12-7-6-11(16(18)19)8-13(12)17(20)21/h2-8H,1H3",pKaH1,-6.93,26,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, 4-bromo-N-methyl-N-(2 4-dinitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4296,CN(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H11BrN2O2/c1-15(11-4-2-10(14)3-5-11)12-6-8-13(9-7-12)16(17)18/h2-9H,1H3",pKaH1,-4.21,26,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, 4-bromo-N-methyl-N-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4297,Nc1cc([N+](=O)[O-])ccc1Br,"InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2",pKaH1,0.52,25,Ho scale,O6,Approximate,L7,,,"aniline, 2-bromo-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4298,Nc1ccc(Br)cc1[N+](=O)[O-],"InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.05,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 4-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp4298,Nc1ccc(Br)cc1[N+](=O)[O-],"InChI=1S/C6H5BrN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.1,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 4-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4299,Nc1ccc(Br)c([N+](=O)[O-])c1,"InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,1.8,25,Ho scale,O6,Approximate,L7,,,"aniline, 4-bromo-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4300,Nc1cc(Br)ccc1[N+](=O)[O-],"InChI=1S/C6H5BrN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.48,25,,O6,Uncertain,H20,,,"aniline, 5-bromo-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4301,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-],"InChI=1S/C6H3BrN4O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,8H2",pKaH1,-9.77,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HClO4 +perrin_supp4301,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-],"InChI=1S/C6H3BrN4O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,8H2",pKaH1,-9.46,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp4302,CCCCOc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C10H14N2O3/c1-2-3-6-15-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3",pKaH1,0.74,25,In aq. HClO4,O5,Approximate,S16,,,"aniline, 4-butoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp4302,CCCCOc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C10H14N2O3/c1-2-3-6-15-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3",pKaH1,0.78,25,In aq. HCl,O5,Approximate,S16,,,"aniline, 4-butoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4303,CCCCNc1ccccc1,"InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",pKaH1,5.44,25,,O,Uncertain,F12,,,"aniline, N-n-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4304,CCCCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1,"InChI=1S/C24H41N2/c1-3-4-11-22-14-16-24(17-15-22)25(23-12-7-5-8-13-23)18-21-26(2)19-9-6-10-20-26/h14-17,23H,3-13,18-21H2,1-2H3/q+1",pKaH1,3.79,25,,E3bg,Approximate,V9,,,"aniline, 4-butyl-N-cyclohexyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4305,CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H13N3O4/c1-2-3-6-11-9-5-4-8(12(14)15)7-10(9)13(16)17/h4-5,7,11H,2-3,6H2,1H3",pKaH1,-4.44,20,"In aq. H2SO4, solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-butyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4306,CCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C18H31N2/c1-3-4-13-19(18-11-7-5-8-12-18)14-17-20(2)15-9-6-10-16-20/h5,7-8,11-12H,3-4,6,9-10,13-17H2,1-2H3/q+1",pKaH1,2.88,25,,E3bg,Approximate,V9,,,"aniline, N-n-butyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4307,CCC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C18H31N2/c1-4-17(2)19(18-11-7-5-8-12-18)13-16-20(3)14-9-6-10-15-20/h5,7-8,11-12,17H,4,6,9-10,13-16H2,1-3H3/q+1",pKaH1,3.34,25,,E3bg,Approximate,V9,,,"aniline, N-sec-butyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4308,CC(C)(C)Sc1ccc(N)cc1,"InChI=1S/C10H15NS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,11H2,1-3H3",pKaH1,3.44,30,,,,S27,,,"aniline, 4-tert-butylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4309,CCCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H12N4O6/c1-2-3-4-11-10-8(13(17)18)5-7(12(15)16)6-9(10)14(19)20/h5-6,11H,2-4H2,1H3",pKaH1,-5.68,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-butyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4310,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)",pKaH1,2.15,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2-carboxy-5-ethoxycarbonyl-N-(2-hydroxyethyl)-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4310,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)",pKa1,5.89,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2-carboxy-5-ethoxycarbonyl-N-(2-hydroxyethyl)-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4311,O=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H7N3O6/c12-8(13)4-9-6-2-1-5(10(14)15)3-7(6)11(16)17/h1-3,9H,4H2,(H,12,13)",pKaH1,-6.05,20,In aq. H2SO4 solutions Ho scale,O6,Uncertain,G8,,,"aniline, N-carboxymethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4312,O=C(O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H6N4O8/c13-7(14)3-9-8-5(11(17)18)1-4(10(15)16)2-6(8)12(19)20/h1-2,9H,3H2,(H,13,14)",pKaH1,-9.27,20,"In aq. solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-carboxymethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.893,10,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.818,15,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.741,20,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.661,25,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.591,30,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.523,35,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.458,40,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.396,45,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.339,50,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.276,55,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.219,60,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.615,25,C=3x10-4M I=0.0004-0.010,O1,Approximate,S3,,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4313,Nc1ccccc1Cl,"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.7,25,"I=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.846,5,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.759,10,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.678,15,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.598,20,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.521,25,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.443,30,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.37,35,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.298,40,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.227,45,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.157,50,"(m), I=0.02 to 0.10","O1, R4",Reliable,B57,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.45,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4314,Nc1cccc(Cl)c1,"InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,1% ethanol +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.328,5,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.24,10,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.153,15,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.065,20,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.982,25,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.904,30,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.825,35,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.751,40,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.675,45,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.6,50,"(m), I=0.02 to 0.06","O1, R4",Reliable,B58,,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4315,Nc1ccc(Cl)cc1,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.95,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4316,CN(C)c1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C8H8ClN3O4/c1-10(2)8-6(11(13)14)3-5(9)4-7(8)12(15)16/h3-4H,1-2H3",pKaH1,-3.12,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, 4-chloro-N,N-dimethyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4317,Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.83,25,"Ho scale, aq. HClO4 solutions",O6,Uncertain,Y8,,,"aniline, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp4317,Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2",pKaH1,-6.68,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,"aniline, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4318,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2",pKaH1,-6.12,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HClO4 +perrin_supp4318,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2",pKaH1,-6.25,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 +perrin_supp4318,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2",pKaH1,-6.14,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room,H2SO4 +perrin_supp4319,Nc1ccc(F)c(Cl)c1,"InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2",pKaH1,3.66,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-chloro-4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4320,COc1ccc(Cl)cc1N,"InChI=1S/C7H8ClNO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3",pKaH1,3.56,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 5-chloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4321,Cc1cc(Cl)ccc1N,"InChI=1S/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3",pKaH1,3.848,25,"C=2x10-4M, I=0.02-0.10",O1,Reliable,R15,,,"aniline, 4-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4322,CNc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3",pKaH1,-1.21,15,"Ho scale, aq. solutions",O6,Uncertain,A50,,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4322,CNc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C7H7ClN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3",pKaH1,-1.2,45,"Ho scale, aq. solutions",O6,Uncertain,A50,,,"aniline, 4-chloro-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4323,CS(=O)(=O)c1ccc(N)c(Cl)c1,"InChI=1S/C7H8ClNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3",pKaH1,-0.41,30,"H2SO4 solutions, Ho scale",O6,Uncertain,S26,,,"aniline, 2-chloro-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4324,CS(=O)(=O)c1ccc(N)cc1Cl,"InChI=1S/C7H8ClNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,0.47,30,Hydrochloric acid solutions,O5,Approximate,S26,,,"aniline, 3-chloro-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hydrochloric acid +perrin_supp4325,CSc1ccc(N)c(Cl)c1,"InChI=1S/C7H8ClNS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3",pKaH1,2.56,30,,O5,Approximate,S26,,,"aniline, 2-chloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4326,CSc1ccc(N)cc1Cl,"InChI=1S/C7H8ClNS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,3.38,30,Citrate buffers,O5,Approximate,S26,,,"aniline, 3-chloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4327,Nc1ccc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2",pKaH1,-0.94,25,Ho scale,O6,Uncertain,S7,,,"aniline, 2-chloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4328,Nc1cc([N+](=O)[O-])ccc1Cl,"InChI=1S/C6H5ClN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2",pKaH1,0.64,25,Ho scale,O6,Approximate,L7,,,"aniline, 2-chloro-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.23,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.28,30,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.34,45,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.39,60,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,H7,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.59,,"In aq. H2SO4 solutions, Ho scale",Distrib.,,H9,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.43,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room,H2SO4 +perrin_supp4329,Nc1c(Cl)cccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,8H2",pKaH1,-2.41,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HClO4 +perrin_supp4330,Nc1ccc([N+](=O)[O-])c(Cl)c1,"InChI=1S/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2",pKaH1,0.26,not_stated,In aq. solutions,O6,Uncertain,I2,,,"aniline, 3-chloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.99,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.92,15,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.97,25,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.02,35,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.07,45,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.12,55,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.9,,"Ho scale, in aq. H2SO4",Distrib.,,H9,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.99,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.07,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HClO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.02,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.11,24,"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HNO3 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.98,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H3PO4 +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.17,40,No details,O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.28,60,No details,O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-1.41,80,No details,O6,Uncertain,V15,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4331,Nc1ccc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.96,25,"C=5x10-4M. 1% ethanol, aq.HCl solutions",O6,Uncertain,D7,,,"aniline, 4-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,aq.HCl +perrin_supp4332,Nc1ccc(Cl)c([N+](=O)[O-])c1,"InChI=1S/C6H5ClN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,1.93,25,Ho scale,O6,Approximate,L7,,,"aniline, 4-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.48,25,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,H20,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H3PO4 +perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.54,25,Ho scale,O6,Uncertain,S7,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.5,25,Ho scale,,,M15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.44,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl +perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.45,24,"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HBr +perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.55,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 +perrin_supp4333,Nc1cc(Cl)ccc1[N+](=O)[O-],"InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2",pKaH1,-1.6,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 5-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H3PO4 +perrin_supp4334,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-],"InChI=1S/C6H3ClN4O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,8H2",pKaH1,-9.71,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 3-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room temp.,H2SO4 +perrin_supp4335,N#Cc1ccccc1N,"InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2",pKaH1,0.77,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions",O6,Approximate,D7,,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.HCl +perrin_supp4335,N#Cc1ccccc1N,"InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2",pKaH1,1.8,20,C=0.1M,E3bg,Uncertain,G18,,,"aniline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4336,N#Cc1cccc(N)c1,"InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2",pKaH1,2.73,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4337,N#Cc1ccc(N)cc1,"InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2",pKaH1,1.71,25,"C=5x10-4M, aq. HCl solutions",O6,Approximate,D7,,,"aniline, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4338,N#CCCNc1ccccc1,"InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2",pKaH1,4.5,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, N-(2-cyano)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4339,N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C9H7N5O6/c10-2-1-3-11-9-7(13(17)18)4-6(12(15)16)5-8(9)14(19)20/h4-5,11H,1,3H2",pKaH1,-8.5,20,"In aq. solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-cyanoethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4340,N#Cc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H5N3O2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,9H2",pKaH1,0.45,not stated,"In aq. solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 5-cyano-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4340,N#Cc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H5N3O2/c8-4-5-1-6(9)3-7(2-5)10(11)12/h1-3H,9H2",pKaH1,0.47,not,In aq. HClO4 solutions,O6,Uncertain,I1,,,"aniline, 5-cyano-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp4341,Nc1ccc(C2CCC2)cc1,"InChI=1S/C10H13N/c11-10-6-4-9(5-7-10)8-2-1-3-8/h4-8H,1-3,11H2",pKaH1,4.8,20,,E3dg,Approximate,S24,,,"aniline, 4-cyclobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4342,Nc1ccc(C2CCCCC2)cc1,"InChI=1S/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5,13H2",pKaH1,4.96,not stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4343,CCc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1,"InChI=1S/C22H37N2/c1-3-20-12-14-22(15-13-20)23(21-10-6-4-7-11-21)16-19-24(2)17-8-5-9-18-24/h12-15,21H,3-11,16-19H2,1-2H3/q+1",pKaH1,3.8,25,,E3bg,Approximate,V9,,,"aniline, N-cyclohexyl-p-ethyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4344,C[N+]1(CCN(c2ccc(F)cc2)C2CCCCC2)CCCCC1,"InChI=1S/C20H32FN2/c1-23(15-6-3-7-16-23)17-14-22(19-8-4-2-5-9-19)20-12-10-18(21)11-13-20/h10-13,19H,2-9,14-17H2,1H3/q+1",pKaH1,3.35,25,,E3bg,Approximate,V9,,,"aniline, N-cyclohexyl-p-fluoro-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4345,COc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1,"InChI=1S/C21H35N2O/c1-23(16-7-4-8-17-23)18-15-22(19-9-5-3-6-10-19)20-11-13-21(24-2)14-12-20/h11-14,19H,3-10,15-18H2,1-2H3/q+1",pKaH1,3.87,25,,E3bg,Approximate,V9,,,"aniline, N-cyclohexyl-p-methoxy-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4346,C[NH+]1CCCCC1CCN(CC1CCCCC1)c1ccccc1,"InChI=1S/C21H34N2/c1-22-16-9-8-12-20(22)15-17-23(21-13-6-3-7-14-21)18-19-10-4-2-5-11-19/h3,6-7,13-14,19-20H,2,4-5,8-12,15-18H2,1H3/p+1",pKaH1,2.2,25,,O,,S37,,,"aniline, N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4347,Cc1ccc(N(CC[N+]2(C)CCCCC2)C2CCCCC2)cc1,"InChI=1S/C21H35N2/c1-19-11-13-21(14-12-19)22(20-9-5-3-6-10-20)15-18-23(2)16-7-4-8-17-23/h11-14,20H,3-10,15-18H2,1-2H3/q+1",pKaH1,3.77,25,,E3bg,Approximate,V9,,,"aniline, N-cyclohexyl-p-methyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4348,C[NH+]1CCCCC1CCN(c1ccccc1)C1CCCCC1,"InChI=1S/C20H32N2/c1-21-16-9-8-10-18(21)15-17-22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2,4-5,11-12,18,20H,3,6-10,13-17H2,1H3/p+1",pKaH1,3.36,25,,O,,S37,,,"aniline, N-cyclohexyl-N-[2-(N-methyl)piperidium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4349,Nc1ccc(C2CCCC2)cc1,"InChI=1S/C11H15N/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4,12H2",pKaH1,5.1,not_stated,Insufficient details,O,Uncertain,S25,,,"aniline, 4-cyclopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4350,Nc1ccccc1C1CC1,"InChI=1S/C9H11N/c10-9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6,10H2",pKaH1,4.3,20,,E3dg,Uncertain,S24,,,"aniline, 2-cyclopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4351,Nc1ccc(C2CC2)cc1,"InChI=1S/C9H11N/c10-9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2,10H2",pKaH1,4.9,20,,E3dg,Approximate,S24,,,"aniline, 4-cyclopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4352,Nc1ccc(N)c(N)c1,"InChI=1S/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2",pKaH1,5.5,25,Absorption spectrum-pH plot anomalous below pH5,O5,Uncertain,Y3,,,"aniline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4353,Nc1ccc(Br)cc1Br,"InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,1.867,25,"C=9x10-5M, I=0.006-0.030",O1,Reliable,R15,,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4353,Nc1ccc(Br)cc1Br,"InChI=1S/C6H5Br2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,1.83,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions",O6,Approximate,D7,,,"aniline, 2,4-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.HCl +perrin_supp4354,Nc1cc(Br)ccc1Br,"InChI=1S/C6H5Br2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2",pKaH1,1.44,25,"C=5x10-4M, 1% ethanol, aq.HCl solutions",O6,Approximate,D7,,,"aniline, 2,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,aq.HCl +perrin_supp4355,Nc1c(Br)cccc1Br,"InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2",pKaH1,0.168,25,"C=5x10-5M, I=0.10-1.0",O1,Reliable,R15,,,"aniline, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.557,10,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.488,15,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.419,20,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.355,25,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.291,30,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.234,35,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.175,40,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.12,45,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.063,50,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.005,55,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4356,Nc1cc(Br)cc(Br)c1,"InChI=1S/C6H5Br2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,1.95,60,"(m), 0.03-0.05M phosphate buffers","O1,R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4357,Nc1c(Br)cc(Br)cc1[N+](=O)[O-],"InChI=1S/C6H4Br2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-2.98,25,No details,,Uncertain,K32,,,"aniline, 2,4-dibromo-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4358,CCCCOc1ccc(OCCCC)c(N)c1,"InChI=1S/C14H23NO2/c1-3-5-9-16-12-7-8-14(13(15)11-12)17-10-6-4-2/h7-8,11H,3-6,9-10,15H2,1-2H3",pKaH1,3.96,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,5-di-n-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4359,CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O,"InChI=1S/C12H16N2O4/c1-3-13-9-5-8(12(17)18)10(14-4-2)6-7(9)11(15)16/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)(H,17,18)",pKaH1,2.15,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2,5-dicarboxy-N-ethyl-4-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4359,CCNc1cc(C(=O)O)c(NCC)cc1C(=O)O,"InChI=1S/C12H16N2O4/c1-3-13-9-5-8(12(17)18)10(14-4-2)6-7(9)11(15)16/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)(H,17,18)",pKa1,7,22,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"aniline, 2,5-dicarboxy-N-ethyl-4-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4360,O=C(O)c1ccc(C(=O)O)c(NCCO)c1,"InChI=1S/C10H11NO5/c12-4-3-11-8-5-6(9(13)14)1-2-7(8)10(15)16/h1-2,5,11-12H,3-4H2,(H,13,14)(H,15,16)",pKaH1,1.4,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,U3,,,"aniline, 2,5-dicarboxy-N-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4360,O=C(O)c1ccc(C(=O)O)c(NCCO)c1,"InChI=1S/C10H11NO5/c12-4-3-11-8-5-6(9(13)14)1-2-7(8)10(15)16/h1-2,5,11-12H,3-4H2,(H,13,14)(H,15,16)",pKa1,3.4,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,U3,,,"aniline, 2,5-dicarboxy-N-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4360,O=C(O)c1ccc(C(=O)O)c(NCCO)c1,"InChI=1S/C10H11NO5/c12-4-3-11-8-5-6(9(13)14)1-2-7(8)10(15)16/h1-2,5,11-12H,3-4H2,(H,13,14)(H,15,16)",pKa2,4.73,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Uncertain,U3,,,"aniline, 2,5-dicarboxy-N-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4361,Nc1cccc(Cl)c1Cl,"InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2",pKaH1,1.761,25,"C=4x10-4M, I=0.004-0.05",O1,Reliable,R14,,,"aniline, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4361,Nc1cccc(Cl)c1Cl,"InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2",pKaH1,1.71,25,"C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4362,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.016,25,"C=4x10-4g, - I=0.003-0.02M",O1,Reliable,R14,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4362,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.02,25,"I=0.02, C=5x10-4M. 1% ethanol",O5,Approximate,D7,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4362,Nc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2",pKaH1,2.03,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4363,Nc1cc(Cl)ccc1Cl,"InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2",pKaH1,1.529,25,"C=4x10-4M, I=0.007-0.05",O1,Reliable,R14,,,"aniline, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4364,Nc1c(Cl)cccc1Cl,"InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2",pKaH1,0.422,25,"C=10-4M, I=0.17-0.59",O1,Reliable,R14,,,"aniline, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4365,Nc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2",pKaH1,2.968,25,"C=5x10-4M, I=0.0002-0.003",O1,Reliable,R14,,,"aniline, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4365,Nc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2",pKaH1,3,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.579,10,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.509,15,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.44,20,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.371,25,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.309,30,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.247,35,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.19,40,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.134,45,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.077,50,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.017,55,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,1.961,60,"(m), In 0.03-0.05M phosphate buffer","O1, R4",Reliable,B60,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.383,25,"C=10-4M, I=0.001-0.008",O1,Reliable,R14,,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4366,Nc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.42,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4367,CSc1cc(Cl)c(N)cc1Cl,"InChI=1S/C7H7Cl2NS/c1-11-7-3-4(8)6(10)2-5(7)9/h2-3H,10H2,1H3",pKaH1,1.7,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 2,5-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4368,CSc1cc(Cl)c(N)c(Cl)c1,"InChI=1S/C7H7Cl2NS/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3",pKaH1,0.35,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 2,6-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4369,CSc1c(Cl)cc(N)cc1Cl,"InChI=1S/C7H7Cl2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3",pKaH1,1.67,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 3,5-dichloro-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-2.99,15,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.01,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.04,35,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.07,45,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.1,55,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.28,25,"Ho scale, in aq. H2SO4, integrating area under absorption curve",O6,Uncertain,R34,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.33,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HCl +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.24,24,"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HBr +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.28,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H2SO4 +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.3,24,"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HNO3 +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.02,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H3PO4 +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.07,40,No details,O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4370,Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],"InChI=1S/C6H4Cl2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2",pKaH1,-3.14,60,No details,O6,Uncertain,V15,,,"aniline, 2,4-dichloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.78,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 +perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.7,15,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.74,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.79,35,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.83,45,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.87,55,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,T18,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.79,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HClO4 +perrin_supp4371,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2",pKaH1,-1.9,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 +perrin_supp4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-3.27,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 +perrin_supp4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-3.2,25,Ho scale,O6,Uncertain,S7,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-3.2,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HClO4 +perrin_supp4372,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,"InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2",pKaH1,-2.55,24,"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HNO3 +perrin_supp4373,CCOc1ccc(OCC)c(N)c1,"InChI=1S/C10H15NO2/c1-3-12-8-5-6-10(13-4-2)9(11)7-8/h5-7H,3-4,11H2,1-2H3",pKaH1,3.94,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,5-diethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4374,CCN(CC)c1ccccc1,"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,6.57,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4374,CCN(CC)c1ccccc1,"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,6.52,25,I=0.004,O,Uncertain,F12,,,"aniline, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4375,CCN(CC)c1ccc(N)cc1,"InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3",pKaH1,7.96,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4376,CCN(CC)c1ccc(N)c(C)c1,"InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3",pKaH1,8.15,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-diethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4377,CCN(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3",pKaH1,0.21,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N,N-diethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4378,CCN(CC)c1ccccc1C,"InChI=1S/C11H17N/c1-4-12(5-2)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3",pKaH1,7.2,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4379,CCN(CC)c1cccc(C)c1,"InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",pKaH1,6.7,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4380,CCN(CC)c1ccc(C)cc1,"InChI=1S/C11H17N/c1-4-12(5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3",pKaH1,7.03,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4381,CCN(CC)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H14N2O2/c1-3-11(4-2)9-5-7-10(8-6-9)12(13)14/h5-8H,3-4H2,1-2H3",pKaH1,1.75,25,,O6,Approximate,E1,,,"aniline, N,N-diethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4382,CCN(CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H12N4O6/c1-3-11(4-2)10-8(13(17)18)5-7(12(15)16)6-9(10)14(19)20/h5-6H,3-4H2,1-2H3",pKaH1,-5.71,26,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, N.N-diethyl-2,4,6-trinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.569,10,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.498,15,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.428,20,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.368,25,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.304,30,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.245,35,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.19,40,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.133,45,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.081,50,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,2.026,55,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4383,Nc1cc(I)cc(I)c1,"InChI=1S/C6H5I2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2",pKaH1,1.978,60,"(m), 0.03-0.05M phosphate buffers","O1, R4",Reliable,B60,Thermodynamic quantities are derived from the results,,"aniline, 3,5-di-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4384,CSc1c(I)cc(N)cc1I,"InChI=1S/C7H7I2NS/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,10H2,1H3",pKaH1,1.15,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 3,5-diiodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4385,CC(C)N(c1ccccc1)C(C)C,"InChI=1S/C12H19N/c1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-11H,1-4H3",pKaH1,8.14,25,Extrapolated from EtOH/H2O solutions,E3bg,Approximate,R11,,,"aniline, N,N-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,EtOH/H2O +perrin_supp4386,COc1ccc(OC)c(N)c1,"InChI=1S/C8H11NO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,9H2,1-2H3",pKaH1,3.93,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,4.224,5,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,4.128,10,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,4.036,15,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.947,20,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.86,25,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.78,30,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.702,35,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.629,40,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.563,45,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4387,COc1cc(N)cc(OC)c1,"InChI=1S/C8H11NO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,9H2,1-2H3",pKaH1,3.498,50,"(m), I=0.02 to 0.060","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4388,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,5.07,25,,O,Uncertain,F12,,,"aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4388,CN(C)c1ccccc1,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,4.22,,,,,K45,,,"aniline, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4389,CNc1ccccc1C,"InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3",pKaH1,4.6,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4389,CNc1ccccc1C,"InChI=1S/C8H11N/c1-7-5-3-4-6-8(7)9-2/h3-6,9H,1-2H3",pKaH1,5.08,,I=0.004,,,K45,,,"aniline, N,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4390,CNc1cccc(C)c1,"InChI=1S/C8H11N/c1-7-4-3-5-8(6-7)9-2/h3-6,9H,1-2H3",pKaH1,4.85,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4391,CNc1ccc(C)cc1,"InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3",pKaH1,5.25,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4391,CNc1ccc(C)cc1,"InChI=1S/C8H11N/c1-7-3-5-8(9-2)6-4-7/h3-6,9H,1-2H3",pKaH1,4.71,,I=0.004,,,K45,,,"aniline, N,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4392,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.85,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4392,Cc1ccc(N)c(C)c1,"InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3",pKaH1,4.6,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,,,"aniline, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4393,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.937,20,"I=0.1(acetate buffers), C=8x10-4M pK of 4-d-2,6-dimethylaniline relative to, 2,6-dimethylaniline pk=3.9436",O5,Approximate,B45,,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4393,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.95,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4393,Cc1cccc(C)c1N,"InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3",pKaH1,3.55,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,,,"aniline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,5.161,5,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,5.058,10,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.955,15,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.86,20,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.765,25,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.677,30,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.59,35,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.507,40,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.43,45,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.358,50,"(m), I=0.04 to 0.110","O1, R4",Reliable,B60,,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4394,Cc1cc(C)cc(N)c1,"InChI=1S/C8H11N/c1-6-3-7(2)5-8(9)4-6/h3-5H,9H2,1-2H3",pKaH1,4.75,,Insufficient details,O,Uncertain,W14,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4395,CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H9N3O4/c1-9(2)7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5H,1-2H3",pKaH1,-1,24,In aq. H2SO4 solution Ho scale,O6,Uncertain,V15,,,"aniline, N,N-dimethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp4396,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.65,25,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Approximate,E1,,,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4396,CN(C)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3",pKaH1,0.66,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-6.55,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-6.26,20,Ho scale corrected for effect of medium on spectra,O6,Uncertain,G28,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.98,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.75,0,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.71,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4397,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-9(2)8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4H,1-2H3",pKaH1,-4.54,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"aniline, N,N-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.52,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.56,33,In aq. H2SO4 solutions,O6,Uncertain,H12,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.53,25,"Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.33,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.27,15,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.27,25,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.28,35,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.28,45,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.29,55,"Ho scale, aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.41,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.45,24,In aq. H2SO4 solutions Ho scale,O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.58,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HCl +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.39,24,"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HBr +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.26,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HClO4 +perrin_supp4398,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2",pKaH1,-4.96,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H3PO4 +perrin_supp4399,Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-5-3-4(8(10)11)1-2-6(5)9(12)13/h1-3H,7H2",pKaH1,-2.49,25,,O6,Uncertain,H20,,,"aniline, 2,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.54,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 +perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.41,15,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.37,25,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.34,35,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.3,45,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.26,55,"Ho scale, in aq. H2SO4",O6,Uncertain,T18,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.6,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.64,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp4400,Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-],"InChI=1S/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2",pKaH1,-5.25,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HClO4 +perrin_supp4401,Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H,7H2",pKaH1,-1.2,not stated,In aq. Hcl solutions,O6,Uncertain,I2,,,"aniline, 3,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.335,10,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.298,15,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.263,20,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.229,25,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.199,30,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.167,35,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.137,40,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.106,45,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.077,50,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.05,55,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.023,60,"(m), I=0.24 to 0.72, in aq. HCl solutions","O6, R4",Approximate,B60,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.23,not stated,"In aq. HCl solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.17,not,In aq. HClO4 solutions,O6,Uncertain,I1,,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp4402,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2",pKaH1,0.23,25,"C=5x10-4M, 1% ethanol, in aq. Hcl solutions",O6,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,Hcl +perrin_supp4403,CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C9H11N3O4/c1-2-5-10-8-4-3-7(11(13)14)6-9(8)12(15)16/h3-4,6,10H,2,5H2,1H3",pKaH1,-4.37,20,In aq. H2SO4 solutions Ho scale,O6,Uncertain,G8,,,"aniline, 2,4-dinitro-N-propyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4404,c1ccc(N(c2ccccc2)c2ccccc2)cc1,InChI=1S/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,pKaH1,-5,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,Uncertain,A52,,,"aniline, N,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4405,CCOc1ccc(N)cc1,"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3",pKaH1,5.24,25,,E,Uncertain,L28,,,"aniline, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4406,CCOC(=O)c1ccccc1N,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3",pKaH1,2.39,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4407,CCOC(=O)c1ccc(N)cc1,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",pKaH1,2.52,25,"I=0.02M, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4408,CCOC(=O)COc1ccc(N)cc1,"InChI=1S/C10H13NO3/c1-2-13-10(12)7-14-9-5-3-8(11)4-6-9/h3-6H,2,7,11H2,1H3",pKaH1,5.09,25,Insufficient details,E,Uncertain,L28,,,"aniline, 4-ethoxycarbonylmethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4409,CCOC(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H11N3O6/c1-2-19-10(14)6-11-8-4-3-7(12(15)16)5-9(8)13(17)18/h3-5,11H,2,6H2,1H3",pKaH1,-6.13,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethoxycarbonylmethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4410,CCOC(=O)CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H10N4O8/c1-2-22-9(15)5-11-10-7(13(18)19)3-6(12(16)17)4-8(10)14(20)21/h3-4,11H,2,5H2,1H3",pKaH1,-9.37,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethoxycarbonylmethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4411,CCOC(=O)c1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C9H10N2O4/c1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14/h3-5H,2,10H2,1H3",pKaH1,-0.11,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 3-ethoxycarbonyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4412,CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C9H10N2O4/c1-2-15-9(12)6-3-7(10)5-8(4-6)11(13)14/h3-5H,2,10H2,1H3",pKaH1,0.98,not_stated,"In aq. HCl solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 3-ethoxycarbonyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4413,CCNc1ccccc1,"InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3",pKaH1,5.12,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4414,CCc1ccccc1N,"InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3",pKaH1,4.3,25,"I=0.02, C=5x10-40, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4415,CCc1ccc(N)cc1,"InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3",pKaH1,5,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4416,CCC(CC)CN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C20H35N2/c1-4-19(5-2)18-21(20-12-8-6-9-13-20)14-17-22(3)15-10-7-11-16-22/h6,8-9,12-13,19H,4-5,7,10-11,14-18H2,1-3H3/q+1",pKaH1,3.79,25,,E3bg,Approximate,V9,,,"aniline, N-(2-ethyl)butyl-N-[(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4417,CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H9N3O4/c1-2-9-7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5,9H,2H2,1H3",pKaH1,-4.46,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4418,CCN(CCO)c1ccccc1,"InChI=1S/C10H15NO/c1-2-11(8-9-12)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3",pKaH1,5.77,25,,E3ag,Uncertain,D17,,,"aniline, N-ethyl-N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4419,CCNc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C8H10N2O3/c1-2-9-7-5-6(11)3-4-8(7)10(12)13/h3-5,9,11H,2H2,1H3",pKaH1,-0.61,25,,O6,Approximate,E1,,,"aniline, N-ethyl-5-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4420,CCNc1ccccc1C,"InChI=1S/C9H13N/c1-3-10-9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3",pKaH1,4.96,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4421,CCNc1cccc(C)c1,"InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3",pKaH1,5.25,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4422,CCNc1ccc(C)cc1,"InChI=1S/C9H13N/c1-3-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3",pKaH1,5.57,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4423,CCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C16H27N2/c1-3-17(16-10-6-4-7-11-16)12-15-18(2)13-8-5-9-14-18/h4,6-7,10-11H,3,5,8-9,12-15H2,1-2H3/q+1",pKaH1,2.77,25,,E3bg,Approximate,V9,,,"aniline, N-ethyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4424,CCNc1ccccc1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-2-9-7-5-3-4-6-8(7)10(11)12/h3-6,9H,2H2,1H3",pKaH1,-0.21,25,,O6,Approximate,E1,,,"aniline, N-ethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4425,CCNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-2-9-7-3-5-8(6-4-7)10(11)12/h3-6,9H,2H2,1H3",pKaH1,0.94,25,,O6,Approximate,E1,,,"aniline, N-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4426,CCCN(CC)c1ccccc1,"InChI=1S/C11H17N/c1-3-10-12(4-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3",pKaH1,6.4,25,,O,Uncertain,F12,,,"aniline, N-ethyl-N-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4427,CCS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3",pKaH1,1.38,30,,,,S27,,,"aniline, 4-ethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4428,CCSc1ccc(N)cc1,"InChI=1S/C8H11NS/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3",pKaH1,4,30,,,,S27,,,"aniline, 4-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4429,CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H8N4O6/c1-2-9-8-6(11(15)16)3-5(10(13)14)4-7(8)12(17)18/h3-4,9H,2H2,1H3",pKaH1,-5.64,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-ethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4430,Nc1ccccc1F,"InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,3.17,25,I=0.02. C=5x10-4M 1% ethanol,O5,Approximate,D7,,,"aniline, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,1% ethanol +perrin_supp4431,Nc1cccc(F)c1,"InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.57,25,"I=0.02 I=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4432,Nc1ccc(F)cc1,"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.61,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,,,"aniline, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4433,Nc1cc([N+](=O)[O-])ccc1F,"InChI=1S/C6H5FN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2",pKaH1,1.09,25,Ho scale,O6,Approximate,L7,,,"aniline, 2-fluoro-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4434,Nc1ccc(F)cc1[N+](=O)[O-],"InChI=1S/C6H5FN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.44,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 4-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp4434,Nc1ccc(F)cc1[N+](=O)[O-],"InChI=1S/C6H5FN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2",pKaH1,-0.34,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 4-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4435,Nc1ccc(F)c([N+](=O)[O-])c1,"InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,2.44,25,"I=0.02, C=5x10-4g. 1% ethanol",O5,Approximate,D7,,,"aniline, 4-fluoro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4435,Nc1ccc(F)c([N+](=O)[O-])c1,"InChI=1S/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2",pKaH1,2.36,,"I=0.02, C=5x10-4g. 1% ethanol",O5,Approximate,L7,,,"aniline, 4-fluoro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4436,Nc1ccccc1C=O,"InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2",pKaH1,1.36,20,,O6,Approximate,A25,,,"aniline, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4437,N=C(N)Nc1ccc(N)cc1,"InChI=1S/C7H10N4/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,8H2,(H4,9,10,11)",pKaH1,11.6,,,,,K24,,,"aniline, 4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4438,CCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C21H37N2/c1-3-4-5-6-11-16-22(21-14-9-7-10-15-21)17-20-23(2)18-12-8-13-19-23/h7,9-10,14-15H,3-6,8,11-13,16-20H2,1-2H3/q+1",pKaH1,3.21,25,,E3bg,Approximate,V9,,,"aniline, N-heptyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4439,CCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C20H35N2/c1-3-4-5-10-15-21(20-13-8-6-9-14-20)16-19-22(2)17-11-7-12-18-22/h6,8-9,13-14H,3-5,7,10-12,15-19H2,1-2H3/q+1",pKaH1,3.13,25,,E3bg,Approximate,V9,,,"aniline, N-n-hexyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4440,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,4.66,25,"I=0.02, C=5x10-4g, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4441,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKaH1,4.31,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4442,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKaH1,5.48,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4443,N=C(NO)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)",pKaH1,4.5,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, 2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4443,N=C(NO)c1ccccc1N,"InChI=1S/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)",pKaH2,2.2,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, 2-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4444,N=C(CCNc1ccccc1)NO,"InChI=1S/C9H13N3O/c10-9(12-13)6-7-11-8-4-2-1-3-5-8/h1-5,11,13H,6-7H2,(H2,10,12)",pKaH1,5.35,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, N-[2-(N-hydroxy)amidinoethyl]-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4444,N=C(CCNc1ccccc1)NO,"InChI=1S/C9H13N3O/c10-9(12-13)6-7-11-8-4-2-1-3-5-8/h1-5,11,13H,6-7H2,(H2,10,12)",pKaH2,2.45,20,C=0.1M,E3bg,Approximate,G18,,,"aniline, N-[2-(N-hydroxy)amidinoethyl]-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4445,OCCNc1ccccc1,"InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2",pKaH1,4.22,25,,E3ag,Approximate,D17,,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4445,OCCNc1ccccc1,"InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2",pKaH1,4.06,,,O1,Uncertain,M17,,,"aniline, N-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4446,Nc1ccccc1CCO,"InChI=1S/C8H11NO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6,9H2",pKaH1,4.29,,Insufficient details,O,Uncertain,W14,,,"aniline, 2-(2-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4447,Nc1ccc(CCO)cc1,"InChI=1S/C8H11NO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6,9H2",pKaH1,4.89,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-(2-hydroxy)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4448,Cc1ccccc1NCCO,"InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)10-6-7-11/h2-5,10-11H,6-7H2,1H3",pKaH1,4.18,,,O1,Uncertain,M17,,,"aniline, N-(2-hydroxy)ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4449,CC(C)NCC(O)c1ccccc1N,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH1,9.52,25,,E3bg,Approximate,V10,,,"aniline, 2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4449,CC(C)NCC(O)c1ccccc1N,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH2,3.11,25,,E3bg,Approximate,V10,,,"aniline, 2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4451,CC(C)NCC(O)c1ccc(N)cc1,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH1,9.74,25,,E3bg,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4451,CC(C)NCC(O)c1ccc(N)cc1,"InChI=1S/C11H18N2O/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7,12H2,1-2H3",pKaH2,4.03,25,,E3bg,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4452,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",pKaH1,8.35,25,,E3bg,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-N-methylsulphonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4452,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",pKa1,9.98,25,,E3bg,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-N-methylsulphonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4452,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",pKaH1,8.37,25,,O5,Approximate,V14,,,"aniline, 4-(1-hydroxy-2-isopropylamino)ethyl-N-methylsulphonyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp4453,CC(C)Nc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C9H12N2O3/c1-6(2)10-8-5-7(12)3-4-9(8)11(13)14/h3-6,10,12H,1-2H3",pKaH1,-0.24,25,,O6,Approximate,E1,,,"aniline, 5-hydroxy-N-isopropyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4454,CNc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C7H8N2O3/c1-8-6-4-5(10)2-3-7(6)9(11)12/h2-4,8,10H,1H3",pKaH1,-0.94,25,,O6,Uncertain,E1,,,"aniline, 5-hydroxy-N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4455,Nc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2",pKaH1,1.2,25,"I=0.5(NaCl), C=10-4M, concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4455,Nc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C6H6N2O3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H,7H2",pKa1,9.04,25,"I=0.5(NaCl), C=10-4M, concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% ethanol +perrin_supp4456,Nc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2",pKaH1,3.6,25,"I=0.5(NaCl), C=10-4(M), concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4456,Nc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2",pKa1,7.59,25,"I=0.5(NaCl), C=10-4(M), concentration constants, 1% ethanol",O5,Approximate,H23,,,"aniline, 4-hydroxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% ethanol +perrin_supp4457,Nc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C6H6N2O3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H,7H2",pKaH1,-0.55,25,,O6,Approximate,E1,,,"aniline, 5-hydroxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.771,10,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.69,15,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.611,20,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.537,25,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.468,30,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.404,35,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.34,40,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.277,45,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.219,50,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.162,55,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.103,60,"(m), Mean of results in phosphate and HCl solutions","O1, R4",Reliable,B59,,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,phosphate and HCl +perrin_supp4458,Nc1ccccc1I,"InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2",pKaH1,2.61,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 2-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.905,5,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.828,10,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.744,15,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.665,20,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.583,25,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.509,30,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.433,35,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.359,40,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.296,45,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.235,50,"(m), I=0.02 to 0.1001",R4,Reliable,B57,,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4459,Nc1cccc(I)c1,"InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2",pKaH1,3.52,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.151,5,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,4.068,10,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.983,15,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.897,20,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.812,25,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.735,30,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.659,35,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.583,40,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.506,45,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.435,50,"(m), I=0.02 to 0.0601",R4,Reliable,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4460,Nc1ccc(I)cc1,"InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",pKaH1,3.77,25,"I=0.02, C=5x10-4M 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 4-iodo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4461,CSc1ccc(N)c(I)c1,"InChI=1S/C7H8INS/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3",pKaH1,2.45,30,,O5,Approximate,S26,,,"aniline, 2-iodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4462,CSc1ccc(N)cc1I,"InChI=1S/C7H8INS/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3",pKaH1,3.44,30,Citrate buffers,O5,Approximate,S26,,,"aniline, 3-iodo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4463,Nc1cc(I)cc([N+](=O)[O-])c1,"InChI=1S/C6H5IN2O2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H,8H2",pKaH1,1.44,not_stated,aq. HCl solutions containing 3% ethanol,O6,Uncertain,I1,,,"aniline, 5-iodo-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4464,CC(C)CN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C18H31N2/c1-17(2)16-19(18-10-6-4-7-11-18)12-15-20(3)13-8-5-9-14-20/h4,6-7,10-11,17H,5,8-9,12-16H2,1-3H3/q+1",pKaH1,3.02,25,,E3bg,Approximate,V9,,,"aniline, N-isobutyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4465,CC(C)CCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C19H33N2/c1-18(2)12-13-20(19-10-6-4-7-11-19)14-17-21(3)15-8-5-9-16-21/h4,6-7,10-11,18H,5,8-9,12-17H2,1-3H3/q+1",pKaH1,3.06,25,,E3bg,Approximate,V9,,,"aniline, N-isopentyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4466,CC(C)Nc1ccccc1,"InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3",pKaH1,5.3,25,,O,Uncertain,F12,,,"aniline, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4467,CC(C)c1ccc(N)cc1,"InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3",pKaH1,4.85,20,,E3dg,Approximate,S24,,,"aniline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4468,CC(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C9H11N3O4/c1-6(2)10-8-4-3-7(11(13)14)5-9(8)12(15)16/h3-6,10H,1-2H3",pKaH1,-5.18,20,In aq. H2SO4 solutions Ho scale,O6,Uncertain,G8,,,"aniline, N-isopropyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4469,CC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C17H29N2/c1-16(2)18(17-10-6-4-7-11-17)12-15-19(3)13-8-5-9-14-19/h4,6-7,10-11,16H,5,8-9,12-15H2,1-3H3/q+1",pKaH1,3.26,25,,E3bg,Approximate,V9,,,"aniline, N-isopropyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4470,CC(C)Nc1ccccc1[N+](=O)[O-],"InChI=1S/C9H12N2O2/c1-7(2)10-8-5-3-4-6-9(8)11(12)13/h3-7,10H,1-2H3",pKaH1,0.09,25,,O6,Approximate,E1,,,"aniline, N-isopropyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4471,CC(C)Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C9H12N2O2/c1-7(2)10-8-3-5-9(6-4-8)11(12)13/h3-7,10H,1-2H3",pKaH1,1.32,25,,O6,Approximate,E1,,,"aniline, N-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4472,CC(C)S(=O)(=O)c1ccc(N)cc1,"InChI=1S/C9H13NO2S/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3",pKaH1,1.4,30,,,,S27,,,"aniline, 4-isopropylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4473,CC(C)Sc1ccc(N)cc1,"InChI=1S/C9H13NS/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3",pKaH1,3.89,30,,,,S27,,,"aniline, 4-isopropylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4474,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,2.91,20,"C=0.005M, as hydrochloride, titrated under N2",E3bg,Uncertain,B20,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4474,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,6.22,20,"C=0.005M, as hydrochloride, titrated under N2",E3bg,Uncertain,B20,,,"aniline, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.818,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.721,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.623,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.527,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.437,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.354,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.27,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.189,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.111,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B59,, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4475,COc1ccccc1N,"InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,4.48,25,"I=0.02, C=5x10M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results, Other measurements: Z5,"aniline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.567,5,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.468,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.378,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.289,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.204,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.117,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.034,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,3.954,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,3.871,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,3.796,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B57,, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4476,COc1cccc(N)c1,"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3",pKaH1,4.23,25,"I=0.02, C=5x10M, 1% ethanol",O5,Approximate,D7,Thermodynamic quantities are derived from the results, Other measurements: Z5,"aniline, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.796,5,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.691,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.577,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.464,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.357,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.258,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.162,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.068,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,4.978,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,4.889,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B58,Thermodynamic quantities are derived from the results," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4477,COc1ccc(N)cc1,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,5.36,25,"I=0.02, C=5x10M, 1% ethanol",O5,Approximate,D7,," Other measurements: Z5, Aa","aniline, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4478,COC(=O)c1ccccc1N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",pKaH1,2.32,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4479,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.57,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4480,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.49,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4481,COC(=O)c1ccc(N)cc1C,"InChI=1S/C9H11NO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,10H2,1-2H3",pKaH1,2.73,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-methoxycarbonyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4482,COC(=O)c1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3",pKaH1,-2.61,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 4-methoxycarbonyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp4482,COC(=O)c1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3",pKaH1,-2.57,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 4-methoxycarbonyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4483,COc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3",pKaH1,2.49,25,,O5,Approximate,L7,,,"aniline, 2-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4484,COc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3",pKaH1,2.13,not_stated,Solutions contained 3% ethanol,O5,Uncertain,I1,,,"aniline, 3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,3% ethanol +perrin_supp4485,COc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.77,25,In aq. HClO4 solutions,O5,Approximate,S16,,,"aniline, 4-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp4485,COc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.73,25,In aq. HCl solutions,O5,Approximate,S16,,,"aniline, 4-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4486,COc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3",pKaH1,3.36,25,,O5,Approximate,L7,,,"aniline, 4-methoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4487,COc1ccc([N+](=O)[O-])c(N)c1,"InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3",pKaH1,-0.72,25,,O6,Uncertain,H20,,,"aniline, 5-methoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4490,COc1ccc(Sc2ccc(N)cc2)cc1,"InChI=1S/C13H13NOS/c1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2-9H,14H2,1H3",pKaH1,3.94,25,,,,L29,,,"aniline, 4-(p-methoxylphenylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4491,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.68,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4491,CNc1ccccc1,"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3",pKaH1,4.23,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25 (assumed), +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.733,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.635,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.541,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.447,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.36,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.274,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.187,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.106,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.028,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.4,25,I=0.004,E3bg,Approximate,A56,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.46,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4492,Cc1ccccc1N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",pKaH1,4.04,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,Thermodynamic quantities are derived from the results,,"aniline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.998,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.902,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.804,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.712,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.623,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.53,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.447,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.364,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.284,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.66,25,I=0.004,E3bg,Approximate,A56,,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4493,Cc1cccc(N)c1,"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3",pKaH1,4.72,25,I=0.02. C=5x10-4M. 1% ethanol,O5,Approximate,D7,Thermodynamic quantities are derived from the results,,"aniline, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,1% ethanol +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.399,10,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.29,15,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.187,20,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.084,25,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.987,30,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.895,35,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.803,40,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.715,45,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.631,50,"(m), I=0.04 to 0.11","O1, R4",Reliable,B56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.159,20,"I=0.1 (acetate buffer), C=8x10-4M. pK of 2,6-d5-4-methylaniline relative to 4-methylaniline pK=5.172",O5,Approximate,B45,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.02,25,I=0.004,E3bg,Approximate,A56,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,5.08,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4494,Cc1ccc(N)cc1,"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3",pKaH1,4.74,,"I=0.02, C=5x10-4M, 1% ethanol",,,K45,Thermodynamic quantities are derived from the results,,"aniline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4495,CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3",pKaH1,-4.8,33,In aq. H2SO4 solutions,O6,Uncertain,H12,,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4495,CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3",pKaH1,-4.74,33,"pK of N-[2H3]Methyl-2,4-dinitroaniline (delta pK = 0.056)",O6,Uncertain,H12,,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4495,CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H7N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h2-4,8H,1H3",pKaH1,-4.89,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4496,CN(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H9N5O8/c1-14(10-4-2-8(15(19)20)6-12(10)17(23)24)11-5-3-9(16(21)22)7-13(11)18(25)26/h2-7H,1H3",pKaH1,-10.56,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N-methyl-2,4-dinitro-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4497,CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H11N3O4/c1-14(10-5-3-2-4-6-10)12-8-7-11(15(17)18)9-13(12)16(19)20/h2-9H,1H3",pKaH1,-6.19,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N-methyl-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4497,CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H11N3O4/c1-14(10-5-3-2-4-6-10)12-8-7-11(15(17)18)9-13(12)16(19)20/h2-9H,1H3",pKaH1,-6.31,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"aniline, N-methyl-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4498,CN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C15H25N2/c1-16(15-9-5-3-6-10-15)11-14-17(2)12-7-4-8-13-17/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/q+1",pKaH1,2.61,25,,E3bg,Approximate,V9,,,"aniline, N-methyl-N-[(N-methyl)piperidinium]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4499,CNc1ccccc1SC,"InChI=1S/C8H11NS/c1-9-7-5-3-4-6-8(7)10-2/h3-6,9H,1-2H3",pKaH1,3.71,23,"In 1% ethanol, 0.05M citrate buffers",O5,Uncertain,S19,,,"aniline, N-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4500,C[NH+]1CCCCC1CCN(c1ccccc1)c1ccccc1,"InChI=1S/C20H26N2/c1-21-16-9-8-10-18(21)15-17-22(19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,18H,8-10,15-17H2,1H3/p+1",pKaH1,-1.5,25,,O,,S37,,,"aniline, N-[2-(N-methyl)piperidinium]ethyl-N-phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4501,CNc1ccccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3",pKaH1,-0.62,25,,O6,Approximate,E1,,,"aniline, N-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4502,CNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3",pKaH1,0.55,25,,O6,Approximate,E1,,,"aniline, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4503,Cc1cc([N+](=O)[O-])ccc1N,"InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3",pKaH1,0.92,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Approximate,D7,,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4503,Cc1cc([N+](=O)[O-])ccc1N,"InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3",pKaH1,0.94,25,Ho scale,O6,Approximate,S7,,,"aniline, 2-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4504,Cc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",pKaH1,2.345,25,"C=5x10-4M, I=0.002-0.014",O1,Reliable,R15,,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4504,Cc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",pKaH1,2.32,25,Ho scale,O6,Approximate,S7,,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4504,Cc1ccc([N+](=O)[O-])cc1N,"InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3",pKaH1,2.3,25,Ho scale,O5,Approximate,L7,,,"aniline, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4505,Cc1cc(N)ccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,1.41,not stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4506,Cc1cc(N)cc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,8H2,1H3",pKaH1,2.38,not stated,Solutions contained 3% ethanol,O5,Uncertain,I1,,,"aniline, 3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,3% ethanol +perrin_supp4507,Cc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.403,25,"C=2x10-4M, I=0.10-1.0",O1,Reliable,R15,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4507,Cc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.43,25,In aq. HClO4 solutions,O5,Approximate,S16,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp4507,Cc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.39,25,In aq. HCl solutions,O5,Approximate,S16,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4507,Cc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,0.45,25,Ho scale,O6,Approximate,S7,,,"aniline, 4-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4508,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,3.022,25,"C=3x10-4M, I=0.001-0.005",O1,Reliable,R15,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4508,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,2.9,25,Ho scale,O6,Approximate,S7,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4508,Cc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3",pKaH1,2.86,25,Ho scale,O5,Approximate,L7,,,"aniline, 4-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4509,Cc1ccc([N+](=O)[O-])c(N)c1,"InChI=1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3",pKaH1,-0.09,25,,O6,Uncertain,H20,,,"aniline, 5-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4510,Cc1cccc([N+](=O)[O-])c1N,"InChI=1S/C7H8N2O2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,8H2,1H3",pKaH1,-0.71,25,Ho scale,O6,Uncertain,S7,,,"aniline, 6-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4511,CN(c1ccccc1)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H12N2O2/c1-14(11-5-3-2-4-6-11)12-7-9-13(10-8-12)15(16)17/h2-10H,1H3",pKaH1,-3.42,26,"Special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"aniline, N-methyl-N-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4514,CCCCCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C22H39N2/c1-3-4-5-6-7-12-17-23(22-15-10-8-11-16-22)18-21-24(2)19-13-9-14-20-24/h8,10-11,15-16H,3-7,9,12-14,17-21H2,1-2H3/q+1",pKaH1,3.32,25,,E3bg,Approximate,V9,,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-octyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4515,CCCCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C19H33N2/c1-3-4-9-14-20(19-12-7-5-8-13-19)15-18-21(2)16-10-6-11-17-21/h5,7-8,12-13H,3-4,6,9-11,14-18H2,1-2H3/q+1",pKaH1,2.96,25,,E3bg,Approximate,V9,,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-n-pentyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4516,CCCC(C)N(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C19H33N2/c1-4-11-18(2)20(19-12-7-5-8-13-19)14-17-21(3)15-9-6-10-16-21/h5,7-8,12-13,18H,4,6,9-11,14-17H2,1-3H3/q+1",pKaH1,3.42,25,,E3bg,Approximate,V9,,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-sec-pentyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4517,CCCN(CC[N+]1(C)CCCCC1)c1ccccc1,"InChI=1S/C17H29N2/c1-3-12-18(17-10-6-4-7-11-17)13-16-19(2)14-8-5-9-15-19/h4,6-7,10-11H,3,5,8-9,12-16H2,1-2H3/q+1",pKaH1,2.82,25,,E3bg,Approximate,V9,,,"aniline, N-[(N-methyl)piperidinium]ethyl-N-propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4518,CS(=O)(=O)c1ccccc1N,"InChI=1S/C7H9NO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,0.33,,Insufficient details,O,Uncertain,W14,,,"aniline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4519,CS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,1.46,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4519,CS(=O)(=O)c1ccc(N)cc1,"InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,1.58,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4520,CSc1ccccc1N,"InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3",pKaH1,3.45,20,C=0.005M,E3bg,Approximate,B20,,,"aniline, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4521,CSc1ccc(N)cc1,"InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",pKaH1,4.31,30,Citrate buffers,O5,Approximate,S26,,,"aniline, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4522,CSc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1,"InChI=1S/C7H7N3O4S/c1-15-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3",pKaH1,-4.46,30,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S26,,,"aniline, 4-methylthio-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4523,CSc1ccc(N)c([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2S/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3",pKaH1,-0.28,30,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S26,,,"aniline, 4-methylthio-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4524,CSc1ccc(N)cc1[N+](=O)[O-],"InChI=1S/C7H8N2O2S/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3",pKaH1,2.47,30,In aq. HCl solutions,O5,Approximate,S26,,,"aniline, 4-methylthio-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4525,CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3",pKaH1,-5.83,33,In aq. H2SO4 solutions,O6,Uncertain,H12,,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4525,CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3",pKaH(2H3),-5.78,33,"pK of N-[2H3]-methyl-2,4,6-trinitroaniline (Delta pK = 0.047)",O6,Uncertain,H12,,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,33 (assumed), +perrin_supp4525,CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3",pKaH1,-6.01,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, N-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.22,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room temp.,H2SO4 +perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.17,15,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 +perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.08,25,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 +perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-7.99,35,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 +perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-7.9,45,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 +perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-7.81,55,Ho scale. In aq.H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 +perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.34,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp4526,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N)c1[N+](=O)[O-],"InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3",pKaH1,-8.56,24,"In aq. HC, solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HC +perrin_supp4527,c1ccc(NN2CCOCC2)cc1,"InChI=1S/C10H14N2O/c1-2-4-10(5-3-1)11-12-6-8-13-9-7-12/h1-5,11H,6-9H2",pKaH1,3.2,25,,O,Uncertain,F12,,,"aniline, N-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.177,10,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.198,15,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.222,20,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.246,25,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.27,30,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.294,35,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.32,40,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.347,45,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.375,50,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.401,55,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.428,60,"(m), I=0.23 to 0.69","O6, R4",Approximate,B59,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.31,25,"(m), I=0.23 to 0.69",O6,Approximate,E1,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.18,15,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.26,25,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.33,35,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.41,45,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.49,55,"In aq. H2SO4 solutions, taking pK of 4-nitroaniline=1.00 at 25C",O6,Approximate,T18,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,0.305,25,"C=2x10-4M, 0.16-0.64M Dcl, in D2O",O1,Approximate,R16,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,D2O +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.15,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Uncertain,D7,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.23,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Uncertain,H20,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HCl +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.23,24,"In aq. HBr solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HBr +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.29,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HClO4 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.33,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H2SO4 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.28,24,"In aq. HNO3 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HNO3 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.2,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H3PO4 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.41,40,No details,O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.55,60,No details,O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.7,80,No details,O6,Uncertain,V15,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.16,,No details,Distrib.,,H9,,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.43,60,In aq. H2SO4 solutions,O,,H6,Thermodynamic quantities are derived from the results,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4528,Nc1ccccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2",pKaH1,-0.49,60,In aq. H2SO4 solutions,C1,,H6,Thermodynamic quantities are derived from the results,,"aniline, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.725,5,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.625,10,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.584,15,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.521,20,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.399,30,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.338,35,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.282,40,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.228,45,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.174,50,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.12,55,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.065,60,"(m), I=0.03 to 0.05","O1, R4",Reliable,B57,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.42,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.53,15,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.39,25,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.26,35,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.13,45,In aq. HCl solutions,O,,H5,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.993,25,"C=4x10-4M, 0.0008-0.002M DCl, in D2O",O1,Approximate,R16,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,D2O +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.46,25,"C=4x10-4M, 0.0008-0.002M DCl, in D2O",O1,Approximate,S3,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,D2O +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH2,-14.14,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,24,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HCl +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.5,24,"In aq. HClO4 solutions, Ho scale",O6,Approximate,V15,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),HClO4 +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.45,25,"I=0.02, C=5x10-4M, 1% ethanol",O5,Approximate,D7,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.29,not stated,Solutions contained 3% ethanol,O5,Uncertain,I1,,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,3% ethanol +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.26,35,In aq. H2SO4 solutions,O,,H6,Thermodynamic quantities are derived from the results,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4529,Nc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2",pKaH1,2.24,35,In aq. H2SO4 solutions,C1,,H6,Thermodynamic quantities are derived from the results,,"aniline, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.144,10,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.102,15,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.06,20,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.019,25,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.978,30,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.937,35,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.896,40,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.856,45,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.816,50,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.782,55,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.749,60,"(m), I=0.06 to 0.12","O6, R4",Reliable,B58,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.97,25,"(m), I=0.06 to 0.12",O6,Approximate,E1,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.02,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH(excited),-4.86,not_stated,Calcd. value of pka for excited state,O6,Uncertain,I2,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1.08,15,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,1,25,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.93,35,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.85,45,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.78,55,In HCl solutions,O6,Approximate,T18,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.99,,I=0,O,,T25,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.96,25,"C=5x10-4M, 1% ethanol, aq. HCl solutions",O6,Approximate,D7,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.81,40,No details,O6,Uncertain,V15,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.6,60,No details,O6,Uncertain,V15,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.43,80,No details,O6,Uncertain,V15,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.65,,No details,Distrib.,,H9,,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.91,40,In aq. HCl solutions,O,,H6,Thermodynamic quantities are derived from the results,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4530,Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",pKaH1,0.9,40,In aq. HCl solutions,C1,,H6,Thermodynamic quantities are derived from the results,,"aniline, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4531,O=[N+]([O-])c1ccc(CNc2ccccc2)cc1,"InChI=1S/C13H12N2O2/c16-15(17)13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h1-9,14H,10H2",pKaH1,4.45,25,,,,L29,,,"aniline, 4-(p-nitro)benzyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4532,Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-],"InChI=1S/C12H10N2O2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2",pKaH1,-0.76,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp4532,Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-],"InChI=1S/C12H10N2O2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2",pKaH1,-0.88,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4533,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.37,24,"In aq. HCl solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HCl +perrin_supp4533,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.5,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H2SO4 +perrin_supp4533,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,-2.28,24,"In aq. H3PO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2 (assumed),H3PO4 +perrin_supp4534,O=[N+]([O-])c1ccc(NNc2ccccc2)cc1,"InChI=1S/C12H11N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,13-14H",pKaH1,4.38,25,,,,L29,,,"aniline, 4-(p-nitro)phenylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4535,NS(=O)(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)cc1,"InChI=1S/C12H11N3O4S/c13-20(18,19)12-6-4-9(5-7-12)14-10-2-1-3-11(8-10)15(16)17/h1-8,14H,(H2,13,18,19)",pKaH1,1.65,27,I=0.2,O,,Y9,,,"aniline, N(β)-(3-nitro)phenyl-4-sulphamoyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,27+1, +perrin_supp4537,O=[N+]([O-])c1ccc(SNc2ccccc2)cc1,"InChI=1S/C12H10N2O2S/c15-14(16)11-6-8-12(9-7-11)17-13-10-4-2-1-3-5-10/h1-9,13H",pKaH1,2.99,25,,,,L29,,,"aniline, 4-(p-nitro)phenylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4538,Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],"InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2",pKaH1,-2.25,25,In aq. HClO4 solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp4538,Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-],"InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2",pKaH1,-2.31,25,In aq. HCl solutions,O6,Uncertain,S16,,,"aniline, 2-nitro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp4539,Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1,"InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-5(11)3-6(2-4)12(13)14/h1-3H,11H2",pKaH1,0.82,not_stated,"In aq. HCl solutions, containing 3% ethanol",O6,Uncertain,I1,,,"aniline, 3-nitro-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4540,Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,"InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2",pKaH1,-0.05,not_stated,In aq. HCl solutions,O6,Uncertain,I2,,,"aniline, 4-nitro-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4541,NC1(F)C=C(F)C(F)=C(F)C1F,"InChI=1S/C6H4F5N/c7-2-1-6(11,12)5(10)4(9)3(2)8/h1,5H,12H2",pKaH1,-0.28,25,,O,,P22,,,"aniline, 1,2,3,4,5-pentafluoro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4542,Nc1cccc(OC(F)(F)C(F)(F)F)c1,"InChI=1S/C8H6F5NO/c9-7(10,11)8(12,13)15-6-3-1-2-5(14)4-6/h1-4H,14H2",pKaH1,3.24,25,,O5,Approximate,S32,,,"aniline, 3-pentafluoroethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4543,Nc1ccc(OC(F)(F)C(F)(F)F)cc1,"InChI=1S/C8H6F5NO/c9-7(10,11)8(12,13)15-6-3-1-5(14)2-4-6/h1-4H,14H2",pKaH1,3.78,25,,O5,Approximate,S32,,,"aniline, 4-pentafluoroethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4544,Nc1cccc(S(F)(F)(F)(F)F)c1,"InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-2-5(12)4-6/h1-4H,12H2",pKaH1,2.82,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-pentafluorothio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4545,Nc1ccc(S(F)(F)(F)(F)F)cc1,"InChI=1S/C6H6F5NS/c7-13(8,9,10,11)6-3-1-5(12)2-4-6/h1-4H,12H2",pKaH1,2.17,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 4-pentafluorothio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4546,Cc1cc(C)c(N(C)C)c(C)c1,"InChI=1S/C11H17N/c1-8-6-9(2)11(12(4)5)10(3)7-8/h6-7H,1-5H3",pKaH1,4.84,,,,,K45,,,"aniline, N,N,2,4,6-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4547,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.78,24,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl +perrin_supp4547,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.77,24,"In aq. H2SO4 solutions, Ho scale",O6,Approximate,V15,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),H2SO4 +perrin_supp4547,c1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",pKaH1,0.89,25,"In aq. H2SO4 solutions, Ho scale",O,Uncertain,S40,,,"aniline, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4548,Nc1ccc(Nc2ccccc2)cc1,"InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2",pKaH1,5.2,25,,,,L29,,,"aniline, 4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4549,Nc1ccc(C=Cc2ccccc2)cc1,"InChI=1S/C14H13N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,15H2",pKaH1,4.18,,I=0,O,,T21,,,"aniline, 4-phenylethenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp4551,Nc1ccccc1Sc1ccccc1,"InChI=1S/C12H11NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H,13H2",pKaH1,2.5,not_stated,,O5,Uncertain,R23,,,"aniline, 2-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4552,Nc1ccc(Sc2ccccc2)cc1,"InChI=1S/C12H11NS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2",pKaH1,3.8,,I=0,O,,T21,,,"aniline, 4-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4555,Nc1cccc(OC(F)(F)C(F)F)c1,"InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2",pKaH1,3.38,25,,O5,Approximate,S32,,,"aniline, 3-(1,1,2,2-tetrafluoro)ethoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4556,Nc1ccc(OC(F)(F)C(F)F)cc1,"InChI=1S/C8H7F4NO/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2",pKaH1,3.98,25,,O5,Approximate,S32,,,"aniline, 4-(1,1,2,2-tetrafluoro)ethoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4557,Nc1cccc(SC(F)(F)C(F)F)c1,"InChI=1S/C8H7F4NS/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2",pKaH1,3.39,25,,O5,Approximate,S32,,,"aniline, 3-(1,1,2,2-tetrafluoro)ethylthio-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4558,Nc1ccc(SC(F)(F)C(F)F)cc1,"InChI=1S/C8H7F4NS/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2",pKaH1,2.87,25,,O5,Approximate,S32,,,"aniline, 4-(1,1,2,2-tetrafluoro)ethylthio-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4559,Cc1ccc(N(C)C)c(C)c1,"InChI=1S/C10H15N/c1-8-5-6-10(11(3)4)9(2)7-8/h5-7H,1-4H3",pKaH1,5.28,,,,,K45,,,"aniline, N,N,2,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4560,Cc1cccc(C)c1N(C)C,"InChI=1S/C10H15N/c1-8-6-5-7-9(2)10(8)11(3)4/h5-7H,1-4H3",pKaH1,4.62,,,,,K45,,,"aniline, N,N,2,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4561,CNc1c(C)cc(C)cc1C,"InChI=1S/C10H15N/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6,11H,1-4H3",pKaH1,5.47,,,,,K45,,,"aniline, N,2,4,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4562,N#CSc1ccc(N)cc1,"InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2",pKaH1,2.9,,Insufficient details,O,Uncertain,W14,,,"aniline, 4-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4563,Nc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2",pKaH1,1.09,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4564,Nc1c(Cl)cc(Cl)cc1Cl,"InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2",pKaH1,-0.03,,Insufficient details,O,Uncertain,W14,,,"aniline, 2,4,6-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4565,Nc1ccccc1OC(F)(F)F,"InChI=1S/C7H6F3NO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2",pKaH1,2.44,25,,O5,Approximate,S32,,,"aniline, 2-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4566,Nc1cccc(OC(F)(F)F)c1,"InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2",pKaH1,3.25,25,,O5,Approximate,S32,,,"aniline, 3-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4567,Nc1ccc(OC(F)(F)F)cc1,"InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2",pKaH1,3.82,25,,O5,Approximate,S32,,,"aniline, 4-trifluoromethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4568,Nc1cccc(C(F)(F)F)c1,"InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2",pKaH1,3.2,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4568,Nc1cccc(C(F)(F)F)c1,"InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2",pKaH1,3.34,,Insufficient details,O,Uncertain,W14,,,"aniline, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4569,Nc1ccc(C(F)(F)F)cc1,"InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2",pKaH1,2.75,25,"Acetate, chloroacetate buffers",O5,Approximate,S31,,,"aniline, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4570,Nc1cccc(S(=O)(=O)C(F)(F)F)c1,"InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2",pKaH1,1.79,25,,O5,Approximate,S32,,,"aniline, 3-trifluoromethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4571,Nc1ccc(S(=O)(=O)C(F)(F)F)cc1,"InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h1-4H,11H2",pKaH1,-0.01,25,In aq. HCl solutions,O6,Approximate,S32,,,"aniline, 4-trifluoromethylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp4572,Nc1cccc(SC(F)(F)F)c1,"InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2",pKaH1,3.3,25,,O5,Approximate,S32,,,"aniline, 3-trifluoromethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4573,Nc1ccc(SC(F)(F)F)cc1,"InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2",pKaH1,2.78,25,,O5,Approximate,S32,,,"aniline, 4-trifluoromethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4574,Cc1ccccc1N(C)C,"InChI=1S/C9H13N/c1-8-6-4-5-7-9(8)10(2)3/h4-7H,1-3H3",pKaH1,5.85,25,I=0.004,E3bg,Approximate,A56,,,"aniline, N,N,2-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4575,Cc1cccc(N(C)C)c1,"InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3",pKaH1,5.22,25,I=0.04,E3bg,Approximate,A56,,,"aniline, N,N,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4576,Cc1ccc(N(C)C)cc1,"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3",pKaH1,4.76,,,,,K45,,,"aniline, N,N,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4577,CNc1ccc(C)cc1C,"InChI=1S/C9H13N/c1-7-4-5-9(10-3)8(2)6-7/h4-6,10H,1-3H3",pKaH1,4.56,,,,,,,,"aniline, N,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4578,CNc1c(C)cccc1C,"InChI=1S/C9H13N/c1-7-5-4-6-8(2)9(7)10-3/h4-6,10H,1-3H3",pKaH1,5.29,,,,,K45,,,"aniline, N,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4579,Cc1cc(C)c(N)c(C)c1,"InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3",pKaH1,4.02,,,,,K45,,,"aniline, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4580,Cc1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1,"InChI=1S/C9H11N3O4/c1-6-4-7(11(13)14)9(10(2)3)8(5-6)12(15)16/h4-5H,1-3H3",pKaH1,-1.66,26,"Special scale for tertiary amines, in aq. H2SO4 solutions",O6,Uncertain,A51,,,"aniline, N,N,4-trimethyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-10.1,25,"New Ho scale, in aq. H2SO4 solutions",O6,Uncertain,J13,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room temp.,H2SO4 +perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.97,15,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.87,25,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.77,35,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.67,45,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.57,55,Ho scale in aq. H2SO4 solutions,O6,Uncertain,T18,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-10.03,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp4581,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2",pKaH1,-9.98,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"aniline, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp4582,CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C9H10N4O6/c1-2-3-10-9-7(12(16)17)4-6(11(14)15)5-8(9)13(18)19/h4-5,10H,2-3H2,1H3",pKaH1,-5.94,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,G8,,,"aniline, 2,4,6-trinitro-N-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.38,25,"C=4x10-5M, I=0.05-1.0, extrapolated against I",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.51,15,"I=0.015, 0.035",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.46,20,"I=0.015, 0.035",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.33,30,"I=0.015, 0.035",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4583,Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C12H10ClNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2",pKaH1,1.27,35,"I=0.015, 0.035",O5,Approximate,S2,,,"diphenylsulphone, 4-amino-4'-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4584,CN(C)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1.Cl,"InChI=1S/C18H24N3.ClH/c1-20(2)17-10-8-16(9-11-17)19-14-15-6-12-18(13-7-15)21(3,4)5;/h6-14H,1-5H3;1H/q+1;",pKaH1,4.49,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R8,,,p-Trimethylammoniumbenzylidene-p'-dimethylaminoaniline chloride,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4585,C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1.Cl,"InChI=1S/C16H20N3O2.ClH/c1-19(2,3)16-10-4-13(5-11-16)12-17-14-6-8-15(9-7-14)18(20)21;/h4-12,20-21H,1-3H3;1H/q+1;",pKaH1,2.11,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R7,,,p-Trimethylammoniumbenzylidene-p'-hydroxyaniline chloride,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4585,C[N+](C)(C)c1ccc(C=Nc2ccc(N(O)O)cc2)cc1.Cl,"InChI=1S/C16H20N3O2.ClH/c1-19(2,3)16-10-4-13(5-11-16)12-17-14-6-8-15(9-7-14)18(20)21;/h4-12,20-21H,1-3H3;1H/q+1;",pKa1,9.1,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R7,,,p-Trimethylammoniumbenzylidene-p'-hydroxyaniline chloride,['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4586,CON(OC)c1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1.Cl,"InChI=1S/C18H24N3O2.ClH/c1-21(2,3)18-12-6-15(7-13-18)14-19-16-8-10-17(11-9-16)20(22-4)23-5;/h6-14H,1-5H3;1H/q+1;",pKaH1,1.93,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R8,,,p-Trimethylammoniumbenzylidene-p'-methoxyaniline chloride,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4587,CNc1ccc(N=Cc2ccc([N+](C)(C)C)cc2)cc1.Cl,"InChI=1S/C17H22N3.ClH/c1-18-15-7-9-16(10-8-15)19-13-14-5-11-17(12-6-14)20(2,3)4;/h5-13,18H,1-4H3;1H/q+1;",pKaH1,1.85,25,"I=0.05, concentration constant, flow method",O5,Uncertain,R8,,,p-Trimethylammoniumbenzylidene-p'-methylaniline chloride,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4591,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.82,24,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl +perrin_supp4591,Nc1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+",pKaH1,2.82,24,"In aq. HClO4 solutions, Ho scale",O6,Approximate,V15,,,"azobenzene, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2 (assumed),HClO4 +perrin_supp4592,c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1,"InChI=1S/C18H15N3/c1-3-7-15(8-4-1)19-16-11-13-18(14-12-16)21-20-17-9-5-2-6-10-17/h1-14,19H/b21-20+",pKaH1,1.42,24,"In aq. HCl solutions, Ho scale",O6,Approximate,V15,,,"azobenzene, 4-anilino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,HCl +perrin_supp4593,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH1,2.96,25,In acetate/HCl buffers,O5,Uncertain,E20,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4593,CN(C)c1ccc(/N=N/c2ccccc2)cc1,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+",pKaH2,-5.34,25,In aq. H2SO4 containing 20% ethanol. pKa* values for first excited state are estimated,O6,Uncertain,E20,,,"azobenzene, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 and 20% ethanol. +perrin_supp4596,CNc1ccc(/N=N/c2ccccc2)cc1SC,"InChI=1S/C14H15N3S/c1-15-13-9-8-12(10-14(13)18-2)17-16-11-6-4-3-5-7-11/h3-10,15H,1-2H3/b17-16+",pKaH1,2.03,23,"In 1% ethanol, 0.1M HCl/KCl buffers",O6,Uncertain,S19,,,"azobenzene, 4-methylamino-3-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4597,CNc1ccc(/N=N/c2ccccc2)cc1C,"InChI=1S/C14H15N3/c1-11-10-13(8-9-14(11)15-2)17-16-12-6-4-3-5-7-12/h3-10,15H,1-2H3/b17-16+",pKaH1,2.94,23,"In 1% ethanol, 0.1M HCl/KCl buffers",O6,Uncertain,S19,,,"azobenzene, 3-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% ethanol +perrin_supp4605,CC(=O)Nc1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C13H20N2O2/c1-9(2)14-8-13(17)11-4-6-12(7-5-11)15-10(3)16/h4-7,9,13-14,17H,8H2,1-3H3,(H,15,16)",pKaH1,9.5,25,,E3bg,Approximate,V14,,,"benzene, 1-acetamido-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4606,N=C(N)Cc1ccccc1,"InChI=1S/C8H10N2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)",pKaH1,11.57,25,,E3bg,Approximate,V11,,,"benzene, (amidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4607,CCCC(N)c1ccccc1,"InChI=1S/C10H15N/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,11H2,1H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4608,CCCC(N)c1ccc(C)cc1,"InChI=1S/C11H17N/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8,11H,3-4,12H2,1-2H3",pKaH1,9.62,25,"C=0.001M, as hydrochloride pH at half-neutralisation-",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminobutyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4609,CC(N)c1ccccc1,"InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3",pKaH1,9.35,25,C=0.001M. as hydrochloride pH at half-neutralisation,E3bg,Uncertain,D10,,,"benzene, (1-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4610,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.88,25,"I=0.02, C=0.01M, as hydrochloride ""mixed"" constant",E3bg,Approximate,K38,,,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4610,NCCc1ccccc1,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",pKaH1,9.88,25,C=0.02M,E3bg,Uncertain,K8,,,"benzene, (2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4611,CC(N)c1cccc(Br)c1,"InChI=1S/C8H10BrN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3",pKaH1,8.87,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4612,CC(N)c1ccc(Br)cc1,"InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3",pKaH1,8.95,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4613,CCCCOc1ccc(C(C)N)cc1,"InChI=1S/C12H19NO/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8,10H,3-4,9,13H2,1-2H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4614,CC(N)c1ccccc1Cl,"InChI=1S/C8H10ClN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3",pKaH1,8.8,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4615,CC(N)c1ccc(Cl)cc1,"InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3",pKaH1,9.1,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4616,NCCc1ccc(O)cc1O,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2",pKaH1,8.91,25,C=10-4M; not corrected for overlap,O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4616,NCCc1ccc(O)cc1O,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2",pKa2,11.7,25,C=10-4M; not corrected for overlap,O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4616,NCCc1ccc(O)cc1O,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3-4,9H2",pKa1,10.8,25,C=0.02M; corrected for pk1 and pk3,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4617,CC(N)c1ccc(F)cc1,"InChI=1S/C8H10FN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3",pKaH1,9.22,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D11,,,"benzene, 1-(1-aminoethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4618,NCCc1ccccc1O,"InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2",pKaH1,9.52,25,"C=10-4M; I=0.1, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4618,NCCc1ccccc1O,"InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2",pKa1,10.75,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4619,NCCc1cccc(O)c1,"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2",pKaH1,9.58,25,"C=10-4M; I=0.1, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4619,NCCc1cccc(O)c1,"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2",pKa1,10.5,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4620,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKaH1,9.74,25,"C=10-4M; I=0.1, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4620,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pKa1,10.52,25,C=0.02M; corrected for p_k1,E3bg,Uncertain,K8,,,"benzene, 1-(2-aminoethyl)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4621,CC(C)c1ccc(C(C)N)cc1,"InChI=1S/C11H17N/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-9H,12H2,1-3H3",pKaH1,9.42,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4622,COc1ccccc1CCN,"InChI=1S/C9H13NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6-7,10H2,1H3",pKaH1,10.2,25,"C=0.02M, I=0.02, ""mixed"" constant",E3bg,Approximate,K8,,,"benzene, 1-(2-aminoethyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4623,COc1cccc(CCN)c1,"InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3",pKaH1,9.89,25,"C=0.02M, I=0.02, ""mixed"" constant",E3bg,Approximate,K8,,,"benzene, 1-(2-aminoethyl)-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4624,COc1ccc(C(C)N)cc1,"InChI=1S/C9H13NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7H,10H2,1-2H3",pKaH1,9.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4625,Cc1cccc(C(C)N)c1,"InChI=1S/C9H13N/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8H,10H2,1-2H3",pKaH1,9.41,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4626,Cc1ccc(C(C)N)cc1,"InChI=1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4627,CC(N)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,9H2,1H3",pKaH1,8.56,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4628,CC(N)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3",pKaH1,8.5,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4629,CCCc1ccc(C(C)N)cc1,"InChI=1S/C11H17N/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-9H,3-4,12H2,1-2H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-4-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4630,CC(N)c1cccc(C(F)(F)F)c1,"InChI=1S/C9H10F3N/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6H,13H2,1H3",pKaH1,8.77,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminoethyl)-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4631,CCCCCC(N)c1ccccc1,"InChI=1S/C12H19N/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10,13H2,1H3",pKaH1,8.87,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminohexyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4632,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,8.79,25,I=0.1(KCl),E3bg,Approximate,J3,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4632,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKa1,11.9,25,I=0.1(KCl),E3bg,Approximate,J3,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4632,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,8.97,,I=0.1(KCl),,,S38,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4632,NCC(O)c1ccccc1,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,9.03,25,I=0.1(KCl),E3bg,Approximate,V13,,,"benzene, (2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4633,NCC(O)c1ccc(Cl)c(Cl)c1,"InChI=1S/C8H9Cl2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3,8,12H,4,11H2",pKaH1,8.78,25,,E3bg,Approximate,V13,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dichloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4635,COc1ccc(C(O)CN)cc1OC,"InChI=1S/C10H15NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,12H,6,11H2,1-2H3",pKaH1,9.18,25,,E3bg,Approximate,V13,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4636,NCC(O)c1ccccc1O,"InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2",pKaH1,9.42,25,"C=10-4M I=0.1, ""mixed"" constant",O5,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4636,NCC(O)c1ccccc1O,"InChI=1S/C8H11NO2/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4,8,10-11H,5,9H2",pKa1,9.9,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4637,NCC(O)c1cccc(O)c1,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2",pKaH1,9.56,25,"I=0.1, C=10-4M; ""mixed"" constant, pk2 not allowed for",O5,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4637,NCC(O)c1cccc(O)c1,"InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2",pKa1,9.63,25,C=0.02M; major correction for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4638,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKaH1,9.57,25,"I=0.1, C=10-4M; ""mixed"" constant, pk2 not allowed for",O5,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4638,NCC(O)c1ccc(O)cc1,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",pKa1,9.66,25,C=0.02M; major correction for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4639,COc1cc(C(O)CN)ccc1O,"InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3",pKaH1,9.54,25,"I=0.1, C=10-4M; ""mixed"" constant, pk2 not allowed for",O5,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4639,COc1cc(C(O)CN)ccc1O,"InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3",pKa1,9.56,25,C=0.02M; major correction for pk1,E3bg,Uncertain,K8,,,"benzene, 1-(2-amino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4640,COc1cccc(OC)c1CC(N)CO,"InChI=1S/C11H17NO3/c1-14-10-4-3-5-11(15-2)9(10)6-8(12)7-13/h3-5,8,13H,6-7,12H2,1-2H3",pKb,4.82,not_stated,,E3dg,Uncertain,C10,,,"benzene, (2-amino-3-hydroxy)propyl-2,5-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,B,, +perrin_supp4641,CC(C)CC(N)c1ccccc1,"InChI=1S/C11H17N/c1-9(2)8-11(12)10-6-4-3-5-7-10/h3-7,9,11H,8,12H2,1-2H3",pKaH1,9.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-amino-3-methyl)butyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4642,CC(C)CC(N)c1ccc(Cl)cc1,"InChI=1S/C11H16ClN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3",pKaH1,8.47,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-amino-3-methyl)butyl-4-chloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4643,CC(C)CC(N)c1ccc(F)cc1,"InChI=1S/C11H16FN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3",pKaH1,9.25,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-amino-3-methyl)butyl-4-fluoro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4644,CC(C)CCC(N)c1ccccc1,"InChI=1S/C12H19N/c1-10(2)8-9-12(13)11-6-4-3-5-7-11/h3-7,10,12H,8-9,13H2,1-2H3",pKaH1,9.02,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-amino-4-methyl)pentyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4645,CC(C)C(N)c1ccccc1,"InChI=1S/C10H15N/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,10H,11H2,1-2H3",pKaH1,9.85,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-amino-2-methyl)propyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4646,CCCCC(N)c1ccccc1,"InChI=1S/C11H17N/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11H,2-3,9,12H2,1H3",pKaH1,9.45,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4647,CCCCC(N)c1ccc(Cl)cc1,"InChI=1S/C11H16ClN/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11H,2-4,13H2,1H3",pKaH1,8.85,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopentyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4648,CCCCC(N)c1ccc(F)cc1,"InChI=1S/C11H16FN/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,11H,2-4,13H2,1H3",pKaH1,9.15,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopentyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4649,CCC(N)c1ccccc1,"InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3",pKaH1,9.3,,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, (1-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4650,CCC(N)c1cccc(Br)c1,"InChI=1S/C9H12BrN/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9H,2,11H2,1H3",pKaH1,8.9,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopropyl)-3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4651,CCC(N)c1ccc(Br)cc1,"InChI=1S/C9H12BrN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3",pKaH1,9.08,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopropyl)-4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4652,CCC(N)c1ccc(Cl)cc1,"InChI=1S/C9H12ClN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3",pKaH1,9.1,25,"C=0.001M, as hydrochloride pH at half-neutralisation",E3bg,Uncertain,D10,,,"benzene, 1-(1-aminopropyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4653,O=C(O)CN(CCOc1ccccc1)CC(=O)O,"InChI=1S/C12H15NO5/c14-11(15)8-13(9-12(16)17)6-7-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)",pKaH1,8.49,30,"I=0.1(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,S34,,,"benzene, [N,N-bis(carboxy)methyl]aminoethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4654,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKaH1,1.25,30,"I=0.1(KCl), C=0.005M, ""mixed"" constants, assumes pk1 and pk2 differ by 0.6",E3bg,Uncertain,S34,,,"benzene, [N,N-bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4654,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa1,1.85,30,"I=0.1(KCl), C=0.005M, ""mixed"" constants, assumes pk1 and pk2 differ by 0.6",E3bg,Uncertain,S34,,,"benzene, [N,N-bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4654,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa2,8.02,30,"I=0.1(KCl), C=0.005M, ""mixed"" constants, assumes pk1 and pk2 differ by 0.6",E3bg,Uncertain,S34,,,"benzene, [N,N-bis(carboxy)methyl]aminomethylcarbonyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4655,ClCCN(CCCl)CCc1ccccc1,"InChI=1S/C12H17Cl2N/c13-7-10-15(11-8-14)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2",pKaH1,4.45,,,,,R5,,,"benzene, [N,N-bis(2-chloroethyl)] aminoethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4656,CCOc1ccc(C(C)N(CCCl)CCCl)cc1,"InChI=1S/C14H21Cl2NO/c1-3-18-14-6-4-13(5-7-14)12(2)17(10-8-15)11-9-16/h4-7,12H,3,8-11H2,1-2H3",pKaH1,4.7,,,,,R5,,,"benzene, 1-[N,N-bis(2-chloroethyl)]aminoethyl-4-ethoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4657,ClCCN(CCCl)CCCc1ccccc1,"InChI=1S/C13H19Cl2N/c14-8-11-16(12-9-15)10-4-7-13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2",pKaH1,4.5,,,,,R5,,,"benzene, [2-N,N-bis(2-chloroethyl)]aminopropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4658,OCCN(CCO)CCc1ccccc1,"InChI=1S/C12H19NO2/c14-10-8-13(9-11-15)7-6-12-4-2-1-3-5-12/h1-5,14-15H,6-11H2",pKaH1,7.6,,,,,R5,,,"benzene, [N,N-bis(2-hydroxyethyl)]aminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4659,CC(C)NCC(O)c1ccccc1Br,"InChI=1S/C11H16BrNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.4,25,,E3bg,Approximate,V10,,,"benzene, 1-bromo-2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4670,CC(C)NCC(O)c1cccc(Br)c1,"InChI=1S/C11H16BrNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.37,25,,E3bg,Approximate,V10,,,"benzene, 1-bromo-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4671,CC(C)NCC(O)c1ccc(Br)cc1,"InChI=1S/C11H16BrNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.26,25,,E3bg,Approximate,V10,,,"benzene, 1-bromo-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4672,CCCCNC(O)c1ccc(OCCCC)c(OC)c1,"InChI=1S/C16H27NO3/c1-4-6-10-17-16(18)13-8-9-14(15(12-13)19-3)20-11-7-5-2/h8-9,12,16-18H,4-7,10-11H2,1-3H3",pKaH1,9.54,25,,E3bg,Approximate,V12,,,"benzene, 1-butoxy-4-(2-n-butylamino-1-hydroxy)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4673,CCCCOc1ccc(C(O)NC(C)CC)cc1OC,"InChI=1S/C16H27NO3/c1-5-7-10-20-14-9-8-13(11-15(14)19-4)16(18)17-12(3)6-2/h8-9,11-12,16-18H,5-7,10H2,1-4H3",pKaH1,9.47,25,,E3bg,Approximate,V12,,,"benzene, 1-n-butoxy-4-(2-sec-butylamino-1-hydroxy)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4674,CCCCOc1ccc(C(O)NC(C)(C)C)cc1OC,"InChI=1S/C16H27NO3/c1-6-7-10-20-13-9-8-12(11-14(13)19-5)15(18)17-16(2,3)4/h8-9,11,15,17-18H,6-7,10H2,1-5H3",pKaH1,9.73,25,,E3bg,Approximate,V12,,,"benzene, 1-n-butoxy-4-(2-tert-butylamino-1-hydroxy)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4675,CCCCOc1ccc(CCNC(C)(C)CO)cc1OC,"InChI=1S/C17H29NO3/c1-5-6-11-21-15-8-7-14(12-16(15)20-4)9-10-18-17(2,3)13-19/h7-8,12,18-19H,5-6,9-11,13H2,1-4H3",pKaH1,9.3,25,,E3bg,Approximate,V12,,,"benzene, 1-n-butoxy-4-(1-hydroxy-2-isobutylamino)ethyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4676,CCCCOc1ccc(C(O)NC)cc1OC,"InChI=1S/C13H21NO3/c1-4-5-8-17-11-7-6-10(13(15)14-2)9-12(11)16-3/h6-7,9,13-15H,4-5,8H2,1-3H3",pKaH1,9.51,25,,E3bg,Approximate,V12,,,"benzene, 1-butoxy-4-(1-hydroxy-2-methylamino)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4677,CC(C)(C)NC(O)c1ccc(F)c(F)c1,"InChI=1S/C11H15F2NO/c1-11(2,3)14-10(15)7-4-5-8(12)9(13)6-7/h4-6,10,14-15H,1-3H3",pKaH1,9.51,25,,E3bg,Approximate,V13,,,"benzene, 1-(2-tert-butylamino-1-hydroxy)ethyl-3,4-difluoro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4678,CCCCNC(O)c1ccc(OC)c(OC)c1,"InChI=1S/C13H21NO3/c1-4-5-8-14-13(15)10-6-7-11(16-2)12(9-10)17-3/h6-7,9,13-15H,4-5,8H2,1-3H3",pKaH1,9.56,25,,E3bg,Approximate,V12,,,"benzene, 1-(2-n-butylamino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4679,CCC(C)NC(O)c1ccc(OC)c(OC)c1,"InChI=1S/C13H21NO3/c1-5-9(2)14-13(15)10-6-7-11(16-3)12(8-10)17-4/h6-9,13-15H,5H2,1-4H3",pKaH1,9.48,25,,E3bg,Approximate,V12,,,"benzene, 1-(2-sec-butylamino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4680,COc1ccc(C(O)NC(C)(C)C)cc1OC,"InChI=1S/C13H21NO3/c1-13(2,3)14-12(15)9-6-7-10(16-4)11(8-9)17-5/h6-8,12,14-15H,1-5H3",pKaH1,9.73,25,,E3bg,Approximate,V12,,,"benzene, 1-(2-tert-butylamino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4681,CCCCNC(O)c1ccc(OC)cc1,"InChI=1S/C12H19NO2/c1-3-4-9-13-12(14)10-5-7-11(15-2)8-6-10/h5-8,12-14H,3-4,9H2,1-2H3",pKaH1,9.034,25,,E,,H15,,,"benzene, 1-(2-butylamino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4681,CCCCNC(O)c1ccc(OC)cc1,"InChI=1S/C12H19NO2/c1-3-4-9-13-12(14)10-5-7-11(15-2)8-6-10/h5-8,12-14H,3-4,9H2,1-2H3",pKa1,10.159,25,,E,,H15,,,"benzene, 1-(2-butylamino-1-hydroxy)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4682,N=C(N)Nc1ccc(C(=O)O)cc1,"InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)",pKaH1,10.6,,,,,K24,,,"benzene, 1-carboxy-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4683,CN(C)C(C)(C)C#CC#Cc1ccc(Cl)cc1,"InChI=1S/C15H16ClN/c1-15(2,17(3)4)12-6-5-7-13-8-10-14(16)11-9-13/h8-11H,1-4H3",pKaH1,6.72,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-chloro-4-[(5-dimethylamino-5-methyl-)hexadi-1,3-ynyl]-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4684,CN(C)CC#CC#Cc1ccc(Cl)cc1,"InChI=1S/C13H12ClN/c1-15(2)11-5-3-4-6-12-7-9-13(14)10-8-12/h7-10H,11H2,1-2H3",pKaH1,6.61,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-chloro-4-(5-dimethylaminopenta-1,3-diynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4685,N=C(N)Nc1ccc(Cl)cc1,"InChI=1S/C7H8ClN3/c8-5-1-3-6(4-2-5)11-7(9)10/h1-4H,(H4,9,10,11)",pKaH1,10.5,,,,,K24,,,"benzene, 1-chloro-4-guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4686,CC(C)NCC(O)c1ccccc1Cl,"InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.43,25,,E3bg,Approximate,V10,,,"benzene, 1-chloro-2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4687,CC(C)NCC(O)c1cccc(Cl)c1,"InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.42,25,,E3bg,Approximate,V10,,,"benzene, 1-chloro-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4688,CC(C)NCC(O)c1ccc(Cl)cc1,"InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.21,25,,E3bg,Approximate,V10,,,"benzene, 1-chloro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4689,CN(C)C=Nc1ccccc1C#N,"InChI=1S/C10H11N3/c1-13(2)8-12-10-6-4-3-5-9(10)7-11/h3-6,8H,1-2H3",pKaH1,5.91,20,"C=10-4M, spectrophotometric titration",O5,Approximate,A11,,,"benzene, 1-cyano-2-(dimethylaminomethyleneimino)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4690,CC(C)NCC(O)c1cccc(C#N)c1,"InChI=1S/C12H16N2O/c1-9(2)14-8-12(15)11-5-3-4-10(6-11)7-13/h3-6,9,12,14-15H,8H2,1-2H3",pKaH1,9.33,25,,E3bg,Approximate,V14,,,"benzene, 1-cyano-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4691,CC(C)NCC(O)c1ccc(C#N)cc1,"InChI=1S/C12H16N2O/c1-9(2)14-8-12(15)11-5-3-10(7-13)4-6-11/h3-6,9,12,14-15H,8H2,1-2H3",pKaH1,9.28,25,,E3bg,Approximate,V14,,,"benzene, 1-cyano-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4692,CC(C)NCC(O)c1ccc(C2CCCCC2)cc1,"InChI=1S/C17H27NO/c1-13(2)18-12-17(19)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,13-14,17-19H,3-7,12H2,1-2H3",pKaH1,9.06,25,,E3bg,Approximate,V14,,,"benzene, 1-cyclohexyl-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4693,CNCC(O)c1ccc(C2CCCCC2)cc1,"InChI=1S/C15H23NO/c1-16-11-15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12,15-17H,2-6,11H2,1H3",pKaH1,9.01,25,,E3bg,Approximate,V14,,,"benzene, 1-cyclohexyl-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4694,CC(C)NCC(O)c1ccc(Br)c(Br)c1,"InChI=1S/C11H15Br2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3",pKaH1,9.29,25,,E3bg,Approximate,V14,,,"benzene, 1,2-dibromo-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4695,CCCCOc1ccc(C(O)CNC(C)C)cc1OCCCC,"InChI=1S/C19H33NO3/c1-5-7-11-22-18-10-9-16(17(21)14-20-15(3)4)13-19(18)23-12-8-6-2/h9-10,13,15,17,20-21H,5-8,11-12,14H2,1-4H3",pKaH1,9.58,25,,E3bg,Approximate,V12,,,"benzene, 1,2-dibutoxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4698,CC(C)NCC(O)c1ccc(Cl)c(Cl)c1,"InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3",pKaH1,9.27,25,,E3bg,Approximate,V13,,,"benzene, 1,2-dichloro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4699,CNCC(O)c1ccc(Cl)c(Cl)c1,"InChI=1S/C9H11Cl2NO/c1-12-5-9(13)6-2-3-7(10)8(11)4-6/h2-4,9,12-13H,5H2,1H3",pKaH1,9.11,25,,E3bg,Approximate,V13,,,"benzene, 1,2-dichloro-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4700,CCN(CC)C(C)C(C)NC(=O)c1ccccc1,"InChI=1S/C15H24N2O/c1-5-17(6-2)13(4)12(3)16-15(18)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3,(H,16,18)",pKaH1,9.574,25,I=0.008-0.010,E3bg,Approximate,L38,,,"benzene, [(2-diethylamino-1,2-dimethyl)ethyl]carbamoyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4700,CCN(CC)C(C)C(C)NC(=O)c1ccccc1,"InChI=1S/C15H24N2O/c1-5-17(6-2)13(4)12(3)16-15(18)14-10-8-7-9-11-14/h7-13H,5-6H2,1-4H3,(H,16,18)",pKaH1,9.312,25,"I=0.004, different racemate",E3bg,Approximate,L38,,,"benzene, [(2-diethylamino-1,2-dimethyl)ethyl]carbamoyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4701,CCN(CC)CC(C)(C)CNC(=O)c1cc(C)cc(C)c1,"InChI=1S/C18H30N2O/c1-7-20(8-2)13-18(5,6)12-19-17(21)16-10-14(3)9-15(4)11-16/h9-11H,7-8,12-13H2,1-6H3,(H,19,21)",pKaH1,9.234,25,I=0.007-0.010,E3bg,Approximate,L38,,,"benzene, 1-[(3-diethylamino-2,2-dimethyl)propyl]carbamoyl-3,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4706,CCN(CC)CCOCC(c1ccccc1)c1ccccc1,"InChI=1S/C20H27NO/c1-3-21(4-2)15-16-22-17-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,3-4,15-17H2,1-2H3",pKaH1,9.8,not_stated,,E,Uncertain,K46,,,"benzene, (2-diethylaminoethoxy-1-phenyl)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4707,CCN(CC)CCNC(=O)c1ccccc1,"InChI=1S/C13H20N2O/c1-3-15(4-2)11-10-14-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)",pKaH1,9.049,25,I=0.01,E3bg,Approximate,L38,,,"benzene, [(2-diethylamino)ethyl]carbamoyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4708,CCN(CC)CCNC(=O)c1cccc(C)c1C,"InChI=1S/C15H24N2O/c1-5-17(6-2)11-10-16-15(18)14-9-7-8-12(3)13(14)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,18)",pKaH1,8.862,25,I=0.009-0.015,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4709,CCN(CC)CCNC(=O)c1ccc(C)cc1C,"InChI=1S/C15H24N2O/c1-5-17(6-2)10-9-16-15(18)14-8-7-12(3)11-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",pKaH1,8.917,25,I=0.007-0.010,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4710,CCN(CC)CCNC(=O)c1cc(C)ccc1C,"InChI=1S/C15H24N2O/c1-5-17(6-2)10-9-16-15(18)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",pKaH1,8.885,25,I=0.009-0.011,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4711,CCN(CC)CCNC(=O)c1c(C)cccc1C,"InChI=1S/C15H24N2O/c1-5-17(6-2)11-10-16-15(18)14-12(3)8-7-9-13(14)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,18)",pKaH1,8.688,25,I=0.009-0.013,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4712,CCN(CC)CCNC(=O)c1ccc(C)c(C)c1,"InChI=1S/C15H24N2O/c1-5-17(6-2)10-9-16-15(18)14-8-7-12(3)13(4)11-14/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",pKaH1,9.07,25,I=0.008-0.010,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3,4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4713,CCN(CC)CCNC(=O)c1cc(C)cc(C)c1,"InChI=1S/C15H24N2O/c1-5-17(6-2)8-7-16-15(18)14-10-12(3)9-13(4)11-14/h9-11H,5-8H2,1-4H3,(H,16,18)",pKaH1,9.046,25,I=0.007-0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4715,CCN(CC)CCNC(=O)c1ccccc1C,"InChI=1S/C14H22N2O/c1-4-16(5-2)11-10-15-14(17)13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)",pKaH1,8.875,25,I=0.007-0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4716,CCN(CC)CCNC(=O)c1cccc(C)c1,"InChI=1S/C14H22N2O/c1-4-16(5-2)10-9-15-14(17)13-8-6-7-12(3)11-13/h6-8,11H,4-5,9-10H2,1-3H3,(H,15,17)",pKaH1,9.047,25,I=0.005-0.008,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4717,CCN(CC)CCNC(=O)c1ccc(C)cc1,"InChI=1S/C14H22N2O/c1-4-16(5-2)11-10-15-14(17)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)",pKaH1,9.083,25,I=0.006-0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4719,CCN(CC)CCNC(=O)c1ccc(C)c(C)c1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)11-10-17-16(19)15-9-8-12(3)13(4)14(15)5/h8-9H,6-7,10-11H2,1-5H3,(H,17,19)",pKaH1,8.893,25,I=0.010 - 0.011,E3bg,Approximate,L38,,,"benzene, 1- [(2-diethylamino)ethyl]carbamoyl-2,3,4-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4720,CCN(CC)CCNC(=O)c1cc(C)cc(C)c1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-11-12(3)10-13(4)14(15)5/h10-11H,6-9H2,1-5H3,(H,17,19)",pKaH1,8.866,25,I=0.008 - 0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,3,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4721,CCN(CC)CCNC(=O)c1c(C)ccc(C)c1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)11-10-17-16(19)15-13(4)9-8-12(3)14(15)5/h8-9H,6-7,10-11H2,1-5H3,(H,17,19)",pKaH1,8.699,25,I=0.008 - 0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,3,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4722,CCN(CC)CCNC(=O)c1cc(C)c(C)cc1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-11-13(4)12(3)10-14(15)5/h10-11H,6-9H2,1-5H3,(H,17,19)",pKaH1,8.912,25,I=0.008 - 0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,4,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4723,CCN(CC)CCNC(=O)c1c(C)cc(C)cc1C,"InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-13(4)10-12(3)11-14(15)5/h10-11H,6-9H2,1-5H3,(H,17,19)",pKaH1,8.705,25,I=0.006-0.007,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-2,4,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4724,CCN(CC)CCNC(=O)c1cc(C)c(C)c(C)c1,"InChI=1S/C16H26N2O/c1-6-18(7-2)9-8-17-16(19)15-10-12(3)14(5)13(4)11-15/h10-11H,6-9H2,1-5H3,(H,17,19)",pKaH1,9.067,25,I=0.007 - 0.011,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino)ethyl]carbamoyl-3,4,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4729,CCN(CC)CC#CC(O)(c1ccccc1)c1ccccc1,"InChI=1S/C20H23NO/c1-3-21(4-2)17-11-16-20(22,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15,22H,3-4,17H2,1-2H3",pKaH1,7.9,not_stated,,E,Uncertain,K46,,,"benzene, (4-diethylamino-1-hydroxy-1-phenyl)but-2-ynyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4730,CCN(CC)CCCCC(O)(c1ccccc1)c1ccccc1,"InChI=1S/C21H29NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,23H,3-4,11-12,17-18H2,1-2H3",pKaH1,10.08,not_stated,,E,Uncertain,K46,,,"benzene, (5-diethylamino-1-hydroxy-1-phenyl)pentyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4731,CCN(CC)CCC#CC(O)(c1ccccc1)c1ccccc1,"InChI=1S/C21H25NO/c1-3-22(4-2)18-12-11-17-21(23,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,23H,3-4,12,18H2,1-2H3",pKaH1,9.03,not_stated,,E,Uncertain,K46,,,"benzene, (5-diethylamino-1-hydroxy-1-phenyl)pent-2-ynyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4732,CCN(CC)CC(C)NC(=O)c1cc(C)cc(C)c1,"InChI=1S/C16H26N2O/c1-6-18(7-2)11-14(5)17-16(19)15-9-12(3)8-13(4)10-15/h8-10,14H,6-7,11H2,1-5H3,(H,17,19)",pKaH1,9.241,25,C=0.009-0.011,E3bg,Approximate,L38,,,"benzene, 1-[(2-diethylamino-1-methyl)ethyl]carbamoyl-3,5-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4733,CCN(CC)C(C)CNC(=O)c1cc(C)cc(C)c1,"InChI=1S/C16H26N2O/c1-6-18(7-2)14(5)11-17-16(19)15-9-12(3)8-13(4)10-15/h8-10,14H,6-7,11H2,1-5H3,(H,17,19)",pKaH1,9.4,25,C=0.008,E3bg,Approximate,L38,,,"benzene, [(2-diethylamino-2-methyl)ethyl]carbamoyl-3,5-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4734,CCN(CC)CCCCC(c1ccccc1)c1ccccc1,"InChI=1S/C21H29N/c1-3-22(4-2)18-12-11-17-21(19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5-10,13-16,21H,3-4,11-12,17-18H2,1-2H3",pKaH1,10.1,not_stated,,E,Uncertain,K46,,,"benzene, (5-diethylamino-1-phenyl)pentyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4735,CCN(CC)CCC(c1ccccc1)c1ccccc1,"InChI=1S/C19H25N/c1-3-20(4-2)16-15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3",pKaH1,10.1,not_stated,,E,Uncertain,K46,,,"benzene, (3-diethylamino-1-phenyl)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4736,CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1,"InChI=1S/C16H26N2O/c1-5-18(6-2)9-7-8-17-16(19)15-11-13(3)10-14(4)12-15/h10-12H,5-9H2,1-4H3,(H,17,19)",pKaH1,9.834,25,C=0.008-0.010,E3bg,Approximate,L38,,,"benzene, 1-(3-diethylaminopropyl)carbamoyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4737,CCN(CC)CCCNC(=O)c1cc(C)cc(C)c1C,"InChI=1S/C17H28N2O/c1-6-19(7-2)10-8-9-18-17(20)16-12-13(3)11-14(4)15(16)5/h11-12H,6-10H2,1-5H3,(H,18,20)",pKaH1,9.673,25,I=0.007-0.011,E3bg,Approximate,L38,,,"benzene, 1-[(3-diethylamino)propyl]carbamoyl-2,3,5-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4740,CC(C)NCC(O)c1ccc(F)c(F)c1,"InChI=1S/C11H15F2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3",pKaH1,9.36,25,,E3bg,Approximate,V13,,,"benzene, 1,2-difluoro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4741,CNCC(O)c1ccc(F)c(F)c1,"InChI=1S/C9H11F2NO/c1-12-5-9(13)6-2-3-7(10)8(11)4-6/h2-4,9,12-13H,5H2,1H3",pKaH1,9.23,25,,E3bg,Approximate,V13,,,"benzene, 1,2-difluoro-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4742,CC(C)NCC(O)c1cc(O)cc(O)c1,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3",pKaH1,8.598,25,I=0,E,,H16,,,"benzene, 1,3-dihydroxy-5-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4742,CC(C)NCC(O)c1cc(O)cc(O)c1,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3",pKa1,10.114,25,I=0,E,,H16,,,"benzene, 1,3-dihydroxy-5-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4742,CC(C)NCC(O)c1cc(O)cc(O)c1,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3",pKa2,11.37,25,I=0,E,,H16,,,"benzene, 1,3-dihydroxy-5-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4746,CN(C)CCOC(c1ccccc1)c1ccccc1,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",pKaH1,9.65,0,Insufficient details,E3bg,Uncertain,A38,,,"benzene, (C-dimethylaminoethoxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4746,CN(C)CCOC(c1ccccc1)c1ccccc1,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",pKaH1,9.1,25,Insufficient details,E3bg,Uncertain,A38,,,"benzene, (C-dimethylaminoethoxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4746,CN(C)CCOC(c1ccccc1)c1ccccc1,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",pKaH1,8.64,45,Insufficient details,E3bg,Uncertain,A38,,,"benzene, (C-dimethylaminoethoxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4747,Cc1ccc(C)c(C(=O)NCCN(C)C)c1C,"InChI=1S/C14H22N2O/c1-10-6-7-11(2)13(12(10)3)14(17)15-8-9-16(4)5/h6-7H,8-9H2,1-5H3,(H,15,17)",pKaH1,8.065,25,I=0.007 - 0.009,E3bg,Approximate,L38,,,"benzene, 1-[(2-dimethylamino)ethyl]carbamoyl-2,3,6-trimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4748,Cc1cc(C)c(C(=O)NCCN(C)C)cc1C,"InChI=1S/C14H22N2O/c1-10-8-12(3)13(9-11(10)2)14(17)15-6-7-16(4)5/h8-9H,6-7H2,1-5H3,(H,15,17)",pKaH1,8.289,25,I=0.009 - 0.011,E3bg,Approximate,L38,,,"benzene, 1-[(2-dimethylamino)ethyl]carbamoyl-2,4,5-trimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4749,Cc1cc(C)c(C(=O)NCCN(C)C)c(C)c1,"InChI=1S/C14H22N2O/c1-10-8-11(2)13(12(3)9-10)14(17)15-6-7-16(4)5/h8-9H,6-7H2,1-5H3,(H,15,17)",pKaH1,7.946,25,I=0.006 - 0.010,E3bg,Approximate,L38,,,"benzene, 1-[(2-dimethylamino)ethyl]carbamoyl-2,4,6-trimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4750,CN(C)CCc1ccc(O)cc1,"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",pKaH1,9.78,25,"I=0.1, C=10-4M. ""mixed"" constant",O5,Uncertain,K8,,,"benzene, 1-(2-dimethylamino)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4750,CN(C)CCc1ccc(O)cc1,"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",pKa1,10.02,25,"C=0.02M, corrected for pk1",E3bg,Uncertain,K8,,,"benzene, 1-(2-dimethylamino)ethyl-4-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4751,CN(C)CC(O)c1ccc(O)c(O)c1,"InChI=1S/C10H15NO3/c1-11(2)6-10(14)7-3-4-8(12)9(13)5-7/h3-5,10,12-14H,6H2,1-2H3",pKaH1,9.257,25,,E,,H15,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-3,4-dihydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4752,COc1cc(C(O)CN(C)C)ccc1O,"InChI=1S/C11H17NO3/c1-12(2)7-10(14)8-4-5-9(13)11(6-8)15-3/h4-6,10,13-14H,7H2,1-3H3",pKaH1,9.52,25,"I=0.03, C=0.02M, major correction for pk2",E3bg,Uncertain,K8,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4752,COc1cc(C(O)CN(C)C)ccc1O,"InChI=1S/C11H17NO3/c1-12(2)7-10(14)8-4-5-9(13)11(6-8)15-3/h4-6,10,13-14H,7H2,1-3H3",pKa1,9.54,25,"I=0.1, C=10-4M pk1 not allowed for ""mixed"" constant",O5,Uncertain,K8,,,"benzene, 1-(2-dimethylamino-1-hydroxy)ethyl-4-hydroxy-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4753,CN(C)C(C)(C)C#CC#Cc1ccccc1,"InChI=1S/C15H17N/c1-15(2,16(3)4)13-9-8-12-14-10-6-5-7-11-14/h5-7,10-11H,1-4H3",pKaH1,7,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, [(5-dimethylamino-5-methyl)-hexa-1,3-diynyl]-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4754,COc1ccc(C#CC#CC(C)(C)N(C)C)cc1,"InChI=1S/C16H19NO/c1-16(2,17(3)4)13-7-6-8-14-9-11-15(18-5)12-10-14/h9-12H,1-5H3",pKaH1,7.17,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-[(5-dimethylamino-5-methyl)hexa-1,3-diynyl]-4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4755,Cc1ccc(C#CC#CC(C)(C)N(C)C)cc1,"InChI=1S/C16H19N/c1-14-9-11-15(12-10-14)8-6-7-13-16(2,3)17(4)5/h9-12H,1-5H3",pKaH1,7.14,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-[(5-dimethylamino-5-methyl)hexa-1,3-diynyl]-4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4756,CN(C)CC#CC#Cc1ccccc1,"InChI=1S/C13H13N/c1-14(2)12-8-4-7-11-13-9-5-3-6-10-13/h3,5-6,9-10H,12H2,1-2H3",pKaH1,6.77,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, (5-dimethylaminopenta-1,3-diynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4757,COc1ccc(C#CC#CCN(C)C)cc1,"InChI=1S/C14H15NO/c1-15(2)12-6-4-5-7-13-8-10-14(16-3)11-9-13/h8-11H,12H2,1-3H3",pKaH1,7.07,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-(5-dimethylaminopenta-1,3-diynyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4758,Cc1ccc(C#CC#CCN(C)C)cc1,"InChI=1S/C14H15N/c1-13-8-10-14(11-9-13)7-5-4-6-12-15(2)3/h8-11H,12H2,1-3H3",pKaH1,7.04,25,Extrapolated from results in CH3OH,E3bg,Uncertain,K37,,,"benzene, 1-(5-dimethylaminopenta-1,3-diynyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4760,CCOC(=O)c1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C14H21NO3/c1-4-18-14(17)12-7-5-11(6-8-12)13(16)9-15-10(2)3/h5-8,10,13,15-16H,4,9H2,1-3H3",pKaH1,9.43,25,,E3bg,Approximate,U14,,,"benzene, 1-ethoxycarbonyl-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4761,CCNCC(O)c1ccc(OC)c(OC)c1,"InChI=1S/C12H19NO3/c1-4-13-8-10(14)9-5-6-11(15-2)12(7-9)16-3/h5-7,10,13-14H,4,8H2,1-3H3",pKaH1,9.61,25,,E3bg,Approximate,V13,,,"benzene, 1-(2-ethylamino-1-hydroxy)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4762,CCNCC(O)c1cccc(O)c1,"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3",pKaH1,8.983,25,,E,,H15,,,"benzene, 1-(2-ethylamino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4762,CCNCC(O)c1cccc(O)c1,"InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3",pKa1,10.159,25,,E,,H15,,,"benzene, 1-(2-ethylamino-1-hydroxy)ethyl-3-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4763,CC(C)NCC(O)c1ccccc1F,"InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.41,25,,E3bg,Approximate,V10,,,"benzene, 1-fluoro-2-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4764,CC(C)NCC(O)c1cccc(F)c1,"InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.44,25,,E3bg,Approximate,V10,,,"benzene, 1-fluoro-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4765,CC(C)NCC(O)c1ccc(F)cc1,"InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.35,25,,E3bg,Approximate,V10,,,"benzene, 1-fluoro-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4766,N=C(N)Nc1ccccc1,"InChI=1S/C7H9N3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H4,8,9,10)",pKaH1,11,,,,,K24,,,"benzene, guanidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4767,N=C(N)Nc1ccc(O)cc1,"InChI=1S/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)",pKaH1,12.2,,,,,K24,,,"benzene, 1-guanidino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4768,COc1ccc(NC(=N)N)cc1,"InChI=1S/C8H11N3O/c1-12-7-4-2-6(3-5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)",pKaH1,11.5,,,,,K24,,,"benzene, 1-guanidino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4769,Cc1ccc(NC(=N)N)cc1,"InChI=1S/C8H11N3/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)",pKaH1,11.4,,,,,K24,,,"benzene, 1-guanidino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4770,N=C(N)Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N4O2/c8-7(9)10-5-1-3-6(4-2-5)11(12)13/h1-4H,(H4,8,9,10)",pKaH1,9.28,,,,,K24,,,"benzene, 1-guanidino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4771,CN(C)CC(O)c1ccc(O)cc1,"InChI=1S/C10H15NO2/c1-11(2)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,12-13H,7H2,1-2H3",pKaH1,9.5,25,"I=0.03, C=0.02M, major correction for pk2",E3bg,Uncertain,K8,,,"benzene, 1-hydroxy-4-(2-dimethylamino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4771,CN(C)CC(O)c1ccc(O)cc1,"InChI=1S/C10H15NO2/c1-11(2)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,12-13H,7H2,1-2H3",pKa1,9.58,25,"I=0.1, C=10-4M, pk1 not allowed for",O5,Uncertain,K8,,,"benzene, 1-hydroxy-4-(2-dimethylamino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4772,Oc1ccccc1CNCCNCc1ccccc1O,"InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2",pKaH2,6.17,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4772,Oc1ccccc1CNCCNCc1ccccc1O,"InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2",pKaH1,8.37,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4772,Oc1ccccc1CNCCNCc1ccccc1O,"InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2",pKa1,9.8,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4772,Oc1ccccc1CNCCNCc1ccccc1O,"InChI=1S/C16H20N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,17-20H,9-12H2",pKa2,10.5,25,"I=0.1(KCl), C=0.001M, fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"benzene, 1-hydroxy-2-(2-hydroxybenzylaminoethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4773,CC(C)NCC(O)c1cccc(O)c1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3",pKaH1,9.09,25,,E3bg,Approximate,V10,,,"benzene, 1-hydroxy-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4773,CC(C)NCC(O)c1cccc(O)c1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3",pKa1,10.21,25,,E3bg,Approximate,V10,,,"benzene, 1-hydroxy-3-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4774,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKaH1,9.17,25,I=0,E3bg,Approximate,V10,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4774,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKa1,10.25,25,I=0,E3bg,Approximate,V10,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4774,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKaH1,9.031,25,I=0,E,,H16,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4774,CC(C)NCC(O)c1ccc(O)cc1,"InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3",pKa1,10.176,25,I=0,E,,H16,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp4775,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKaH1,9.55,25,"I=0.1, C=10-4M; pk2 not allowed for, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4775,CNCC(O)c1ccc(O)cc1,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",pKa1,9.79,25,C=0.02M; major correction for pk1,E3bg,Uncertain,K8,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4776,CNCC(O)c1ccc(O)cc1OC,"InChI=1S/C10H15NO3/c1-11-6-9(13)8-4-3-7(12)5-10(8)14-2/h3-5,9,11-13H,6H2,1-2H3",pKaH1,9.52,25,"I=0.1, C=10-4M; pk2 not allowed for, ""mixed"" constants",O5,Uncertain,K8,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4776,CNCC(O)c1ccc(O)cc1OC,"InChI=1S/C10H15NO3/c1-11-6-9(13)8-4-3-7(12)5-10(8)14-2/h3-5,9,11-13H,6H2,1-2H3",pKa1,9.74,25,C=0.02M; corrected for pk1,E3bg,Uncertain,K8,,,"benzene, 1-hydroxy-4-(1-hydroxy-2-methylamino)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,A,25 (assumed), +perrin_supp4777,COc1ccc(C(O)CNC(C)(C)C)cc1OC,"InChI=1S/C14H23NO3/c1-14(2,3)15-9-11(16)10-6-7-12(17-4)13(8-10)18-5/h6-8,11,15-16H,9H2,1-5H3",pKaH1,9.28,25,,E3bg,Approximate,V13,,,"benzene, 1-(1-hydroxy-2-isobutylamino)ethyl-3,4-dimethoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4778,CCNCC(O)c1ccccc1,"InChI=1S/C10H15NO/c1-2-11-8-10(12)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3",pKaH1,9.5,25,,E3bg,Approximate,V13,,,"benzene, (1-hydroxy-2-isopropylamino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4779,COc1ccc(C(O)CNC(C)C)cc1OC,"InChI=1S/C13H21NO3/c1-9(2)14-8-11(15)10-5-6-12(16-3)13(7-10)17-4/h5-7,9,11,14-15H,8H2,1-4H3",pKaH1,9.58,25,,E3bg,Approximate,V13,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4780,Cc1ccc(C(O)CNC(C)C)cc1C,"InChI=1S/C13H21NO/c1-9(2)14-8-13(15)12-6-5-10(3)11(4)7-12/h5-7,9,13-15H,8H2,1-4H3",pKaH1,9.38,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3,4-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4781,CC(C)NCC(O)c1ccccc1I,"InChI=1S/C11H16INO/c1-8(2)13-7-11(14)9-5-3-4-6-10(9)12/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.32,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-iodo-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4782,CC(C)NCC(O)c1cccc(I)c1,"InChI=1S/C11H16INO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.36,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-iodo-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4783,CC(C)NCC(O)c1ccc(I)cc1,"InChI=1S/C11H16INO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3",pKaH1,9.21,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-iodo-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4784,COc1ccccc1C(O)CNC(C)C,"InChI=1S/C12H19NO2/c1-9(2)13-8-11(14)10-6-4-5-7-12(10)15-3/h4-7,9,11,13-14H,8H2,1-3H3",pKaH1,9.69,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4785,COc1cccc(C(O)CNC(C)C)c1,"InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.54,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4786,COc1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-4-6-11(15-3)7-5-10/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.26,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4787,Cc1ccccc1C(O)CNC(C)C,"InChI=1S/C12H19NO/c1-9(2)13-8-12(14)11-7-5-4-6-10(11)3/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.01,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4788,Cc1cccc(C(O)CNC(C)C)c1,"InChI=1S/C12H19NO/c1-9(2)13-8-12(14)11-6-4-5-10(3)7-11/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.45,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4789,Cc1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C12H19NO/c1-9(2)13-8-12(14)11-6-4-10(3)5-7-11/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.35,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4790,CC(C)NCC(O)c1ccc(S(C)(=O)=O)cc1,"InChI=1S/C12H19NO3S/c1-9(2)13-8-12(14)10-4-6-11(7-5-10)17(3,15)16/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.25,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methylsulphonyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4791,CSc1ccccc1C(O)CNC(C)C,"InChI=1S/C12H19NOS/c1-9(2)13-8-11(14)10-6-4-5-7-12(10)15-3/h4-7,9,11,13-14H,8H2,1-3H3",pKaH1,9.41,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4792,CSc1cccc(C(O)CNC(C)C)c1,"InChI=1S/C12H19NOS/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.42,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4793,CSc1ccc(C(O)CNC(C)C)cc1,"InChI=1S/C12H19NOS/c1-9(2)13-8-12(14)10-4-6-11(15-3)7-5-10/h4-7,9,12-14H,8H2,1-3H3",pKaH1,9.06,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4794,CC(C)NCC(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-5-3-4-6-10(9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3",pKaH1,9.35,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4795,CC(C)NCC(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3",pKaH1,9.21,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4796,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3",pKaH1,9.27,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4797,CC(C)NCC(O)c1cccc(-c2ccccc2)c1,"InChI=1S/C17H21NO/c1-13(2)18-12-17(19)16-10-6-9-15(11-16)14-7-4-3-5-8-14/h3-11,13,17-19H,12H2,1-2H3",pKaH1,9.49,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4798,CC(C)NCC(O)c1ccccc1-c1ccccc1,"InChI=1S/C17H21NO/c1-13(2)18-12-17(19)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,13,17-19H,12H2,1-2H3",pKaH1,9.2,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4799,CC(C)NCC(O)c1ccc(S(N)(=O)=O)cc1,"InChI=1S/C11H18N2O3S/c1-8(2)13-7-11(14)9-3-5-10(6-4-9)17(12,15)16/h3-6,8,11,13-14H,7H2,1-2H3,(H2,12,15,16)",pKaH1,9.26,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4799,CC(C)NCC(O)c1ccc(S(N)(=O)=O)cc1,"InChI=1S/C11H18N2O3S/c1-8(2)13-7-11(14)9-3-5-10(6-4-9)17(12,15)16/h3-6,8,11,13-14H,7H2,1-2H3,(H2,12,15,16)",pKa1,10.38,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-sulphamoyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4800,CC(C)NCC(O)c1ccccc1C(F)(F)F,"InChI=1S/C12H16F3NO/c1-8(2)16-7-11(17)9-5-3-4-6-10(9)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3",pKaH1,9.31,25,,E3bg,Approximate,V10,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-2-trifluoromethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4801,CC(C)NCC(O)c1cccc(C(F)(F)F)c1,"InChI=1S/C12H16F3NO/c1-8(2)16-7-11(17)9-4-3-5-10(6-9)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3",pKaH1,9.3,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-3-trifluoromethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4802,CC(C)NCC(O)c1ccc(C(F)(F)F)cc1,"InChI=1S/C12H16F3NO/c1-8(2)16-7-11(17)9-3-5-10(6-4-9)12(13,14)15/h3-6,8,11,16-17H,7H2,1-2H3",pKaH1,9.34,25,,E3bg,Approximate,V14,,,"benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-trifluoromethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4803,CNCC(O)c1ccccc1,"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3",pKaH1,9.44,25,,E3bg,Approximate,V13,,,"benzene, (1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4803,CNCC(O)c1ccccc1,"InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3",pKaH1,9.37,,,,,S38,,,"benzene, (1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4804,CNCCc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3",pKaH1,9.76,25,"I=0.1, C=10-4M, mixed constant",O5,Uncertain,K8,,,"benzene, 1-hydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4804,CNCCc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3",pKa1,10.71,25,"I=0.03, C=0.02M, corrected for pk1",E3bg,Uncertain,K8,,,"benzene, 1-hydroxy-4-(2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp4805,CNCC(O)c1ccc(OC)c(OC)c1,"InChI=1S/C11H17NO3/c1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3/h4-6,9,12-13H,7H2,1-3H3",pKaH1,9.51,25,,E3bg,Approximate,V13,,,"benzene, 1-(1-hydroxy-2-methylamino)ethyl-3,4-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4806,CN[C@@H](C)[C@H](O)c1ccccc1,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",pKaH1,9.565,25,"C=2.5x10, to 2x10-2 M-3",E3bg,Approximate,R2,, Other measurements: A38,"benzene, 1-hydroxy-2-methylamino)propyl- (-((-) ephedrine)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4806,CN[C@@H](C)[C@H](O)c1ccccc1,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",pKaH1,9.38,25,I=0.002 to 0.010; titration of hydrochloride,Calorimet.,Uncertain,R2,, Other measurements: A38,"benzene, 1-hydroxy-2-methylamino)propyl- (-((-) ephedrine)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4808,CC(C)NC(=N)Cc1ccccc1,"InChI=1S/C11H16N2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,12,13)",pKaH1,12.07,25,,E3bg,Approximate,V11,,,"benzene, (N-isopropyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4809,CC(CNCCNCC(C)Cc1ccccc1)Cc1ccccc1,"InChI=1S/C22H32N2/c1-19(15-21-9-5-3-6-10-21)17-23-13-14-24-18-20(2)16-22-11-7-4-8-12-22/h3-12,19-20,23-24H,13-18H2,1-2H3",pKaH1,9.4,20,C=7x10-4 to 0.004M,E3bg,Uncertain,G3,,,"benzene, (isopropylphenyl) aminoethylaminoethylaminoisopropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4809,CC(CNCCNCC(C)Cc1ccccc1)Cc1ccccc1,"InChI=1S/C22H32N2/c1-19(15-21-9-5-3-6-10-21)17-23-13-14-24-18-20(2)16-22-11-7-4-8-12-22/h3-12,19-20,23-24H,13-18H2,1-2H3",pKaH2,8.18,20,C=7x10-4 to 0.004M,E3bg,Uncertain,G3,,,"benzene, (isopropylphenyl) aminoethylaminoethylaminoisopropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4809,CC(CNCCNCC(C)Cc1ccccc1)Cc1ccccc1,"InChI=1S/C22H32N2/c1-19(15-21-9-5-3-6-10-21)17-23-13-14-24-18-20(2)16-22-11-7-4-8-12-22/h3-12,19-20,23-24H,13-18H2,1-2H3",pKaH3,3.25,20,C=7x10-4 to 0.004M,E3bg,Uncertain,G3,,,"benzene, (isopropylphenyl) aminoethylaminoethylaminoisopropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4810,CNC(C)Cc1ccccc1,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKb,3.8,,no details,,,K21,,,"benzene, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp4810,CNC(C)Cc1ccccc1,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKb,3.89,,no details,,Uncertain,T14,,,"benzene, (2-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp4811,CNCCCc1ccccc1,"InChI=1S/C10H15N/c1-11-9-5-8-10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3",pKb,3.57,,no details,,Uncertain,T14,,,"benzene, (3-methylamino)propyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp4812,CNC(C)(C)Cc1ccccc1,"InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",pKb,3.62,not_stated,,E3dg,Uncertain,C10,,,"benzene, (2-methyl-2-methylamino)propyl-",['manual_no_smiles'],1,,perrin_supp,,B,, +perrin_supp4813,CCCNC(=N)Cc1ccccc1,"InChI=1S/C11H16N2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13)",pKaH1,11.97,25,,E3bg,Approximate,V11,,,"benzene, (N-propyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4814,Nc1ccc2c(c1)Cc1c-2ccc2ccccc12,"InChI=1S/C17H13N/c18-13-6-8-15-12(9-13)10-17-14-4-2-1-3-11(14)5-7-16(15)17/h1-9H,10,18H2",pKaH1,4.67,25,"I=0.01, acetate buffers",O5,Approximate,D6,,,"3,4-Benzofluorene, 6-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4816,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.38,25,against thymol blue (pk=9.186),"O2, R4",Approximate,B53,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4816,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.34,25,against thymol blue (pk=9.186),E3d,,L27,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4816,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.38,25,against thymol blue (pk=9.186),O,,L27,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4816,NCc1ccccc1,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",pKaH1,9.6,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,Benzylamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4817,NCCc1ccccc1CN,"InChI=1S/C9H14N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,10-11H2",pKaH1,9.81,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-(2-amino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4817,NCCc1ccccc1CN,"InChI=1S/C9H14N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,10-11H2",pKaH2,8.24,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-(2-amino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4818,NCC(N)c1ccccc1,"InChI=1S/C8H12N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,9-10H2",pKaH1,8.55,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"benzylamine, α-(aminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4818,NCC(N)c1ccccc1,"InChI=1S/C8H12N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,9-10H2",pKaH2,5.757,25,I=0.040 to 0.35,E3bg,Approximate,P44,,,"benzylamine, α-(aminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4819,NCc1ccccc1CN,"InChI=1S/C8H12N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,9-10H2",pKaH1,9.87,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4819,NCc1ccccc1CN,"InChI=1S/C8H12N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6,9-10H2",pKaH2,7.35,not_stated,,E3bg,Uncertain,B65,,,"benzylamine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4820,c1ccc(CNCc2ccccc2)cc1,"InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2",pKaH1,8.52,25,,E3b,Approximate,C16,,,"benzylamine, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4821,CN1CCOC(CCN(Cc2ccccc2)Cc2ccccc2)C1,"InChI=1S/C21H28N2O/c1-22-14-15-24-21(18-22)12-13-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3",pKaH1,3.83,25,,E,,S37,,,"benzylamine, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4822,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKaH1,1.49,30,"I=0.1(KCl), C=0.005M, “mixed” constants, assumes pk1 and pk2 differ by.6",E3bg,Uncertain,S34,,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4822,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.09,30,"I=0.1(KCl), C=0.005M, “mixed” constants, assumes pk1 and pk2 differ by.6",E3bg,Uncertain,S34,,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4822,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.96,30,"I=0.1(KCl), C=0.005M, “mixed” constants",E3bg,Approximate,S34,,,"benzylamine, N,N-bis(carboxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4823,ClCCN(CCCl)Cc1ccccc1,"InChI=1S/C11H15Cl2N/c12-6-8-14(9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2",pKaH1,4.15,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4824,CCOc1ccc(CN(CCCl)CCCl)cc1,"InChI=1S/C13H19Cl2NO/c1-2-17-13-5-3-12(4-6-13)11-16(9-7-14)10-8-15/h3-6H,2,7-11H2,1H3",pKaH1,4.3,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4825,Fc1ccccc1CN(CCCl)CCCl,"InChI=1S/C11H14Cl2FN/c12-5-7-15(8-6-13)9-10-3-1-2-4-11(10)14/h1-4H,5-9H2",pKaH1,3.5,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4826,Fc1cccc(CN(CCCl)CCCl)c1,"InChI=1S/C11H14Cl2FN/c12-4-6-15(7-5-13)9-10-2-1-3-11(14)8-10/h1-3,8H,4-7,9H2",pKaH1,3.35,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4827,Fc1ccc(CN(CCCl)CCCl)cc1,"InChI=1S/C11H14Cl2FN/c12-5-7-15(8-6-13)9-10-1-3-11(14)4-2-10/h1-4H,5-9H2",pKaH1,3.85,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4828,Cc1ccccc1CN(CCCl)CCCl,"InChI=1S/C12H17Cl2N/c1-11-4-2-3-5-12(11)10-15(8-6-13)9-7-14/h2-5H,6-10H2,1H3",pKaH1,3.5,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4829,Cc1cccc(CN(CCCl)CCCl)c1,"InChI=1S/C12H17Cl2N/c1-11-3-2-4-12(9-11)10-15(7-5-13)8-6-14/h2-4,9H,5-8,10H2,1H3",pKaH1,3.8,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4830,Cc1ccc(CN(CCCl)CCCl)cc1,"InChI=1S/C12H17Cl2N/c1-11-2-4-12(5-3-11)10-15(8-6-13)9-7-14/h2-5H,6-10H2,1H3",pKaH1,4.25,,,,,R4,,,"benzylamine, N,N-bis(2-chloroethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4831,Cc1cc(C)c(CN(CCCl)CCCl)cc1C,"InChI=1S/C14H21Cl2N/c1-11-8-13(3)14(9-12(11)2)10-17(6-4-15)7-5-16/h8-9H,4-7,10H2,1-3H3",pKaH1,3.75,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4832,Cc1cc(C)c(CN(CCCl)CCCl)c(C)c1,"InChI=1S/C14H21Cl2N/c1-11-8-12(2)14(13(3)9-11)10-17(6-4-15)7-5-16/h8-9H,4-7,10H2,1-3H3",pKaH1,3.4,,,,,R5,,,"benzylamine, N,N-bis(2-chloroethyl)-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.81,15,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.78,20,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.68,25,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.43,35,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.3,45,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.11,55,"I=0-0.1, extrapolated to I=0",E3dg,Approximate,C15,Thermodynamic quantities are derived from the results,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4833,OCCN(CCO)Cc1ccccc1,"InChI=1S/C11H17NO2/c13-8-6-12(7-9-14)10-11-4-2-1-3-5-11/h1-5,13-14H,6-10H2",pKaH1,7.2,,"I=0-0.1, extrapolated to I=0",,,R5,,,"benzylamine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4834,Cc1ccccc1CN(CCO)CCO,"InChI=1S/C12H19NO2/c1-11-4-2-3-5-12(11)10-13(6-8-14)7-9-15/h2-5,14-15H,6-10H2,1H3",pKaH1,7.1,,,,,R4,,,"benzylamine, N,N-bis(2-hydroxyethyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4835,Cc1cccc(CN(CCO)CCO)c1,"InChI=1S/C12H19NO2/c1-11-3-2-4-12(9-11)10-13(5-7-14)6-8-15/h2-4,9,14-15H,5-8,10H2,1H3",pKaH1,7,,,,,R4,,,"benzylamine, N,N-bis(2-hydroxyethyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4836,Cc1ccc(CN(CCO)CCO)cc1,"InChI=1S/C12H19NO2/c1-11-2-4-12(5-3-11)10-13(6-8-14)7-9-15/h2-5,14-15H,6-10H2,1H3",pKaH1,7.2,,,,,R4,,,"benzylamine, N,N-bis(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4837,Cc1cc(C)c(CN(CCO)CCO)c(C)c1,"InChI=1S/C14H23NO2/c1-11-8-12(2)14(13(3)9-11)10-15(4-6-16)5-7-17/h8-9,16-17H,4-7,10H2,1-3H3",pKaH1,7.45,,,,,R5,,,"benzylamine, N,N-bis(2-hydroxyethyl)-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4838,CC(O)CN(Cc1ccccc1)CC(C)O,"InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3",pKaH1,7.5,25,I=0.06,E3bg,Uncertain,P18,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4838,CC(O)CN(Cc1ccccc1)CC(C)O,"InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3",pKaH1,7.2,39,I=0.06,E3bg,Uncertain,P18,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4838,CC(O)CN(Cc1ccccc1)CC(C)O,"InChI=1S/C13H21NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-7,11-12,15-16H,8-10H2,1-2H3",pKaH1,6.9,58,I=0.06,E3bg,Uncertain,P18,,,"benzylamine, N,N-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4839,NCc1cccc(Br)c1,"InChI=1S/C7H8BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,8.98,25,,O2,Approximate,B53,,,"benzylamine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4840,NCc1ccc(Br)cc1,"InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.13,25,,O2,Approximate,B53,,,"benzylamine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4841,O=[N+]([O-])c1ccc(NCc2cccc(Br)c2)c([N+](=O)[O-])c1,"InChI=1S/C13H10BrN3O4/c14-10-3-1-2-9(6-10)8-15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-5.49,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, 3-bromo-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4842,O=[N+]([O-])c1ccc(NCc2ccc(Br)cc2)c([N+](=O)[O-])c1,"InChI=1S/C13H10BrN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-5.28,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, 4-bromo-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4843,CC(C)(C)NCc1ccccc1,"InChI=1S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3",pKaH1,10.19,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4844,NCc1cccc(Cl)c1,"InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,9.01,25,,O2,Approximate,B53,,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4844,NCc1cccc(Cl)c1,"InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,8.99,25,,E3d,,L27,,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4844,NCc1cccc(Cl)c1,"InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,9,25,,O,,L27,,,"benzylamine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4845,NCc1ccc(Cl)cc1,"InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.18,25,,E3d,,L27,,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4845,NCc1ccc(Cl)cc1,"InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.2,25,,O,,L27,,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4845,NCc1ccc(Cl)cc1,"InChI=1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.14,25,,O2,Approximate,B53,,,"benzylamine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4846,ClCCN(CCCl)Cc1ccc(Cl)cc1,"InChI=1S/C11H14Cl3N/c12-5-7-15(8-6-13)9-10-1-3-11(14)4-2-10/h1-4H,5-9H2",pKaH1,3.48,,,,,R5,,,"benzylamine, 4-chloro-N,N-bis(2-chloroethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4847,OCCN(CCO)Cc1ccc(Cl)cc1,"InChI=1S/C11H16ClNO2/c12-11-3-1-10(2-4-11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9H2",pKaH1,6.75,,,,,R5,,,"benzylamine, 4-chloro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4848,CN(C)Cc1cccc(Cl)c1,"InChI=1S/C9H12ClN/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7H2,1-2H3",pKaH1,8.67,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 3-chloro-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4849,CN(C)Cc1ccc(Cl)cc1,"InChI=1S/C9H12ClN/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3",pKaH1,8.83,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 4-chloro-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4850,O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1,"InChI=1S/C13H10ClN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-5.29,25,In sulphuric acid solutions,O6,Uncertain,F8,,,"benzylamine, 4-chloro-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,sulphuric acid +perrin_supp4851,N#CC(N)c1ccccc1,"InChI=1S/C8H8N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,10H2",pKaH1,4.4,20,C=0.1M,E3bg,Approximate,G18,,,"benzylamine, α-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4852,N#Cc1ccc(CN)cc1,"InChI=1S/C8H8N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5,9H2",pKaH1,8.52,25,,O2,Uncertain,B53,,,"benzylamine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4853,N#Cc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C14H10N4O4/c15-8-10-2-1-3-11(6-10)9-16-13-5-4-12(17(19)20)7-14(13)18(21)22/h1-7,16H,9H2",pKaH1,-5.96,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, 3-cyano-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4854,N#Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C14H10N4O4/c15-8-10-1-3-11(4-2-10)9-16-13-6-5-12(17(19)20)7-14(13)18(21)22/h1-7,16H,9H2",pKaH1,-6.1,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, 4-cyano-N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4855,N#CCC(N)c1ccccc1,"InChI=1S/C9H10N2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9H,6,11H2",pKaH1,6.7,20,,E3bg,Approximate,G18,,,"benzylamine, α-cyanomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4856,CN1CCOC(CCN(Cc2ccccc2)CC2CCCCC2)C1,"InChI=1S/C21H34N2O/c1-22-14-15-24-21(18-22)12-13-23(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2,4-5,8-9,20-21H,3,6-7,10-18H2,1H3",pKaH1,4.85,25,,E,,S37,,,"benzylamine, N-cyclohexylmethyl-N-[2-(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4857,CN1CCOC(CCN(Cc2ccccc2)C2CCCCC2)C1,"InChI=1S/C20H32N2O/c1-21-14-15-23-20(17-21)12-13-22(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2,4-5,8-9,19-20H,3,6-7,10-17H2,1H3",pKaH1,5.38,25,,E,,S37,,,"benzylamine, N-cyclohexyl-N-[2-(N-methyl)piperidinium]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4858,CN(C)Cc1ccccc1,"InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3",pKaH1,9.03,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4859,CN(C)Cc1cccc([N+](=O)[O-])c1,"InChI=1S/C9H12N2O2/c1-10(2)7-8-4-3-5-9(6-8)11(12)13/h3-6H,7H2,1-2H3",pKaH1,8.2,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4860,CN(C)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C9H12N2O2/c1-10(2)7-8-3-5-9(6-4-8)11(12)13/h3-6H,7H2,1-2H3",pKaH1,8.14,25,"I=0.2(NaCl) ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4861,O=[N+]([O-])c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1,"InChI=1S/C13H11N3O4/c17-15(18)11-6-7-12(13(8-11)16(19)20)14-9-10-4-2-1-3-5-10/h1-8,14H,9H2",pKaH1,-4.9,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4862,O=[N+]([O-])c1ccc(NCc2cccc(F)c2)c([N+](=O)[O-])c1,"InChI=1S/C13H10FN3O4/c14-10-3-1-2-9(6-10)8-15-12-5-4-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-5.46,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4863,O=[N+]([O-])c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1,"InChI=1S/C13H10FN3O4/c14-10-3-1-9(2-4-10)8-15-12-6-5-11(16(18)19)7-13(12)17(20)21/h1-7,15H,8H2",pKaH1,-4.99,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4864,COc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C14H13N3O5/c1-22-12-4-2-3-10(7-12)9-15-13-6-5-11(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3",pKaH1,-5.07,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4865,COc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C14H13N3O5/c1-22-12-5-2-10(3-6-12)9-15-13-7-4-11(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3",pKaH1,-4.51,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4866,Cc1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C14H13N3O4/c1-10-3-2-4-11(7-10)9-15-13-6-5-12(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3",pKaH1,-4.68,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4867,Cc1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C14H13N3O4/c1-10-2-4-11(5-3-10)9-15-13-7-6-12(16(18)19)8-14(13)17(20)21/h2-8,15H,9H2,1H3",pKaH1,-4.7,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4868,O=[N+]([O-])c1cccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C13H10N4O6/c18-15(19)10-3-1-2-9(6-10)8-14-12-5-4-11(16(20)21)7-13(12)17(22)23/h1-7,14H,8H2",pKaH1,-6.05,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4869,O=[N+]([O-])c1ccc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C13H10N4O6/c18-15(19)10-3-1-9(2-4-10)8-14-12-6-5-11(16(20)21)7-13(12)17(22)23/h1-7,14H,8H2",pKaH1,-6.23,25,In aq. H2SO4 solutions,O6,Uncertain,F8,,,"benzylamine, N-(2,4-dinitrophenyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4870,CCOc1ccc(CN(CCO)CCO)cc1,"InChI=1S/C13H21NO3/c1-2-17-13-5-3-12(4-6-13)11-14(7-9-15)8-10-16/h3-6,15-16H,2,7-11H2,1H3",pKaH1,7.6,,,,,R5,,,"benzylamine, 4-ethoxy-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4871,NCc1cccc(F)c1,"InChI=1S/C7H8FN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",pKaH1,9.04,25,,O2,Approximate,B53,,,"benzylamine, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4872,NCc1ccc(F)cc1,"InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",pKaH1,9.3,25,,O2,Approximate,B53,,,"benzylamine, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4873,OCCN(CCO)Cc1ccccc1F,"InChI=1S/C11H16FNO2/c12-11-4-2-1-3-10(11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9H2",pKaH1,6.55,,,,,R4,,,"benzylamine, 2-fluoro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4874,OCCN(CCO)Cc1cccc(F)c1,"InChI=1S/C11H16FNO2/c12-11-3-1-2-10(8-11)9-13(4-6-14)5-7-15/h1-3,8,14-15H,4-7,9H2",pKaH1,6.5,,,,,R4,,,"benzylamine, 3-fluoro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4875,OCCN(CCO)Cc1ccc(F)cc1,"InChI=1S/C11H16FNO2/c12-11-3-1-10(2-4-11)9-13(5-7-14)6-8-15/h1-4,14-15H,5-9H2",pKaH1,6.8,,,,,R4,,,"benzylamine, 4-fluoro-N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4876,CN(C)Cc1ccc(F)cc1,"InChI=1S/C9H12FN/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3",pKaH1,8.94,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 4-fluoro-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4877,N=C(NO)C(N)c1ccccc1,"InChI=1S/C8H11N3O/c9-7(8(10)11-12)6-4-2-1-3-5-6/h1-5,7,12H,9H2,(H2,10,11)",pKaH1,7.15,20,,E3bg,Approximate,G18,,,"benzylamine, α-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4877,N=C(NO)C(N)c1ccccc1,"InChI=1S/C8H11N3O/c9-7(8(10)11-12)6-4-2-1-3-5-6/h1-5,7,12H,9H2,(H2,10,11)",pKaH2,2.3,20,,E3bg,Approximate,G18,,,"benzylamine, α-(N-hydroxy)amidino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4878,N=C(CC(N)c1ccccc1)NO,"InChI=1S/C9H13N3O/c10-8(6-9(11)12-13)7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)",pKaH1,8,20,C=0.1M,E3bg,Approximate,G18,,,"benzylamine, α-[(N-hydroxy)amidino]methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4878,N=C(CC(N)c1ccccc1)NO,"InChI=1S/C9H13N3O/c10-8(6-9(11)12-13)7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)",pKaH2,3.75,20,C=0.1M,E3bg,Approximate,G18,,,"benzylamine, α-[(N-hydroxy)amidino]methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4879,CC(C)NCc1ccccc1,"InChI=1S/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3",pKaH1,9.69,25,"I=0.2(NaCl) ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4880,COc1cccc(CN)c1,"InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3",pKaH1,9.29,25,,O2,Approximate,B53,,,"benzylamine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4881,COc1ccc(CN)cc1,"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3",pKaH1,9.51,25,,O2,Approximate,B53,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4881,COc1ccc(CN)cc1,"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3",pKaH1,9.56,25,,E3d,,L27,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4881,COc1ccc(CN)cc1,"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3",pKaH1,9.5,25,,O,,L27,,,"benzylamine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4882,COc1cccc(CN(C)C)c1,"InChI=1S/C10H15NO/c1-11(2)8-9-5-4-6-10(7-9)12-3/h4-7H,8H2,1-3H3",pKaH1,9.04,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 3-methoxy-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4883,COc1ccc(CN(C)C)cc1,"InChI=1S/C10H15NO/c1-11(2)8-9-4-6-10(12-3)7-5-9/h4-7H,8H2,1-3H3",pKaH1,9.32,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 4-methoxy-N,N-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4884,CNCc1ccc(OC)cc1,"InChI=1S/C9H13NO/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6,10H,7H2,1-2H3",pKaH1,9.97,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, 4-methoxy-N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4885,CNCc1ccccc1,"InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",pKaH1,9.59,25,,E3d,,L27,,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4885,CNCc1ccccc1,"InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",pKaH1,9.56,25,,O,,L27,,,"benzylamine, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4886,Cc1cccc(CN)c1,"InChI=1S/C8H11N/c1-7-3-2-4-8(5-7)6-9/h2-5H,6,9H2,1H3",pKaH1,9.45,25,,O2,Approximate,B53,,,"benzylamine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4887,Cc1ccc(CN)cc1,"InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3",pKaH1,9.54,25,,O2,Approximate,B53,,,"benzylamine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4888,CNCc1cccc([N+](=O)[O-])c1,"InChI=1S/C8H10N2O2/c1-9-6-7-3-2-4-8(5-7)10(11)12/h2-5,9H,6H2,1H3",pKaH1,8.77,25,,E3d,,L27,,,"benzylamine, N-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4889,CNCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9-6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3",pKaH1,8.63,25,,E3d,,L27,,,"benzylamine, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4889,CNCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10N2O2/c1-9-6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3",pKaH1,8.54,25,,O,,L27,,,"benzylamine, N-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4890,NCc1cccc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5,8H2",pKaH1,8.65,25,,O2,Approximate,B53,,,"benzylamine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4890,NCc1cccc([N+](=O)[O-])c1,"InChI=1S/C7H8N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5,8H2",pKaH1,8.52,25,,E3d,,L27,,,"benzylamine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4891,NCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2",pKaH1,8.5,25,,O2,Approximate,B53,,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4891,NCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2",pKaH1,8.38,25,,E3d,,L27,,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4891,NCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2",pKaH1,8.51,25,,O,,L27,,,"benzylamine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4892,Cc1ccc(CN(C)C)cc1,"InChI=1S/C10H15N/c1-9-4-6-10(7-5-9)8-11(2)3/h4-7H,8H2,1-3H3",pKaH1,9.22,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"benzylamine, N,N,4-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4893,CC(=O)c1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C14H13NO/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(15)9-7-13/h2-9H,15H2,1H3",pKaH1,3.98,25,,,,L29,,,"biphenyl, 4-acetyl-4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4894,Nc1ccc(-c2ccccc2)cc1,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",pKaH1,4.24,,I=0,O,,T25,,,"biphenyl, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4895,COc1ccc(-c2ccc(N)cc2)cc1,"InChI=1S/C13H13NO/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-9H,14H2,1H3",pKaH1,4.25,25,,,,L29,,,"biphenyl, 4-amino-4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4896,Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2",pKaH1,3.86,20,"I=0.01, ""practical” constant",O5,Approximate,B76b,,,"biphenyl, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4896,Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C12H10N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(15)16/h1-8H,13H2",pKaH1,3.67,25,"I=0.01, ""practical” constant",,,L29,,,"biphenyl, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4897,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,"InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3",pKaH1,9.4,24,,Solubility,Uncertain,G29,,,"5H-Dibenzo[a,d]cycloheptane, 5-dimethylaminopropylidenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,24+1, +perrin_supp4898,Nc1ccc2c(c1)-c1ccccc1C2,"InChI=1S/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2",pKaH1,4.68,25,"I=0.01, acetate buffers",O5,Approximate,D6,,,"fluorene, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4899,Cc1c(N)ccc2c1-c1ccccc1C2,"InChI=1S/C14H13N/c1-9-13(15)7-6-11-8-10-4-2-3-5-12(10)14(9)11/h2-7H,8,15H2,1H3",pKaH1,4.83,25,"I=0.01, acetate buffers",O5,Approximate,D6,,,"fluorene, 3-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4900,N=C(N)Cc1cccc2ccccc12,"InChI=1S/C12H12N2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H3,13,14)",pKaH1,11.31,25,,E3bg,Approximate,V11,,,"Naphthalene, 1-(amidinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4901,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.94,25,"C=2x10-4M, acetate buffers",O5,Approximate,F10,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4901,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.86,,"C=2x10-4M, acetate buffers",C,,L30,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4901,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.92,,"C=2x10-4M, acetate buffers",E,,L30,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4901,Nc1cccc2ccccc12,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",pKaH1,3.98,25,"C=2x10-4M, acetate buffers",O2,,K34,,,"Naphthalene, 1-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4902,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.2,25,,O5,Approximate,F10,,,"Naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4902,Nc1ccc2ccccc2c1,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",pKaH1,4.16,25,,O2,,K34,,,"Naphthalene, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4903,Cc1cccc2c(N)ccc(C)c12,"InChI=1S/C12H13N/c1-8-4-3-5-10-11(13)7-6-9(2)12(8)10/h3-7H,13H2,1-2H3",pKaH1,4.42,25,,O5,Approximate,F10,,,"Naphthalene, 1-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4904,Cc1cccc2cc(N)cc(C)c12,"InChI=1S/C12H13N/c1-8-4-3-5-10-7-11(13)6-9(2)12(8)10/h3-7H,13H2,1-2H3",pKaH1,4.27,25,,O5,Approximate,F10,,,"Naphthalene, 2-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4905,Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,"InChI=1S/C10H7N3O4/c11-10-7-4-2-1-3-6(7)8(12(14)15)5-9(10)13(16)17/h1-5H,11H2",pKaH1,-6.5,24,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,V15,,,"Naphthalene, 1-amino-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,HClO4 +perrin_supp4906,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,"InChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3",pKaH1,-2.59,26,"Special scale for tertiary amines in aq., H2SO4 solution",O6,Uncertain,A51,,,"Naphthalene, 1-amino-N,N-dimethyl-2,4-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4906,CN(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,"InChI=1S/C12H11N3O4/c1-13(2)12-9-6-4-3-5-8(9)10(14(16)17)7-11(12)15(18)19/h3-7H,1-2H3",pKaH1,-2.51,20,Corrected for effect of medium on spectra,O6,Uncertain,G28,,,"Naphthalene, 1-amino-N,N-dimethyl-2,4-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4907,NCC(O)c1ccc2ccccc2c1,"InChI=1S/C12H13NO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,14H,8,13H2",pKaH1,8.47,25,No details,,Uncertain,M3a,,,"Naphthalene, 2-(2-amino-1-hydroxy)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4908,Cc1ccc(N)c2ccccc12,"InChI=1S/C11H11N/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7H,12H2,1H3",pKaH1,4.37,25,,O5,Approximate,F10,,,"Naphthalene, 1-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4909,Cc1cc(N)cc2ccccc12,"InChI=1S/C11H11N/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h2-7H,12H2,1H3",pKaH1,4.31,25,,O5,Approximate,F10,,,"Naphthalene, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4910,CS(=O)(=O)c1cc(N)c2ccccc2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,12H2,1H3",pKaH1,2.04,25,,O2,,K34,,,"Naphthalene, 1-amino-3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4911,CS(=O)(=O)c1ccc(N)c2ccccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,12H2,1H3",pKaH1,0.8,25,,O2,,K34,,,"Naphthalene, 1-amino-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4912,CS(=O)(=O)c1cccc2c(N)cccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-7-3-4-8-9(11)5-2-6-10(8)12/h2-7H,12H2,1H3",pKaH1,2.77,25,,O2,,K34,,,"Naphthalene, 1-amino-5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4913,CS(=O)(=O)c1ccc2c(N)cccc2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)9-5-6-10-8(7-9)3-2-4-11(10)12/h2-7H,12H2,1H3",pKaH1,2.97,25,,O2,,K34,,,"Naphthalene, 1-amino-6-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4914,CS(=O)(=O)c1ccc2cccc(N)c2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)9-6-5-8-3-2-4-11(12)10(8)7-9/h2-7H,12H2,1H3",pKaH1,2.71,25,,O2,,K34,,,"Naphthalene, 1-amino-7-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4915,CS(=O)(=O)c1cccc2cccc(N)c12,"InChI=1S/C11H11NO2S/c1-15(13,14)10-7-3-5-8-4-2-6-9(12)11(8)10/h2-7H,12H2,1H3",pKaH1,2.06,25,,O2,,K34,,,"Naphthalene, 1-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4916,CS(=O)(=O)c1c(N)ccc2ccccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,12H2,1H3",pKaH1,-0.55,25,,O2,,K34,,,"Naphthalene, 2-amino-1-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4917,CS(=O)(=O)c1cc(N)cc2ccccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3",pKaH1,2.61,25,,O2,,K34,,,"Naphthalene, 2-amino-4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4918,CS(=O)(=O)c1cccc2cc(N)ccc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-4-2-3-8-7-9(12)5-6-10(8)11/h2-7H,12H2,1H3",pKaH1,3.07,25,,O2,,K34,,,"Naphthalene, 2-amino-5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4919,CS(=O)(=O)c1ccc2cc(N)ccc2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,12H2,1H3",pKaH1,2.77,25,,O2,,K34,,,"Naphthalene, 2-amino-6-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4920,CS(=O)(=O)c1ccc2ccc(N)cc2c1,"InChI=1S/C11H11NO2S/c1-15(13,14)11-5-3-8-2-4-10(12)6-9(8)7-11/h2-7H,12H2,1H3",pKaH1,3.12,25,,O2,,K34,,,"Naphthalene, 2-amino-7-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4921,CS(=O)(=O)c1cccc2ccc(N)cc12,"InChI=1S/C11H11NO2S/c1-15(13,14)11-4-2-3-8-5-6-9(12)7-10(8)11/h2-7H,12H2,1H3",pKaH1,2.7,25,,O2,,K34,,,"Naphthalene, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4922,ClCCN(CCCl)Cc1ccc2ccccc2c1,"InChI=1S/C15H17Cl2N/c16-7-9-18(10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11H,7-10,12H2",pKaH1,3.32,,,,,R5,,,"Naphthalene, 2-[N,N-bis(2-chloro)ethyl]aminomethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4923,ClCCN(CCCl)Cc1ccc2c(c1)CCCC2,"InChI=1S/C15H21Cl2N/c16-7-9-18(10-8-17)12-13-5-6-14-3-1-2-4-15(14)11-13/h5-6,11H,1-4,7-10,12H2",pKaH1,4.2,,,,,R5,,,"Naphthalene, 6-[N,N-bis(2-chloro)ethyl]aminomethyl-1,2,3,4-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4924,CN(C)c1cccc2cccc(N(C)C)c12,"InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3",pKaH1,12.34,,"For pk2, half-protonation in 86% H2SO4",,Uncertain,A27,,,"Naphthalene, 1,8-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4924,CN(C)c1cccc2cccc(N(C)C)c12,"InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3",pKaH2,-10.5,,"For pk2, half-protonation in 86% H2SO4",,Uncertain,A27,,,"Naphthalene, 1,8-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp4925,CNc1cccc2cccc(NC)c12,"InChI=1S/C12H14N2/c1-13-10-7-3-5-9-6-4-8-11(14-2)12(9)10/h3-8,13-14H,1-2H3",pKaH1,5.61,,No details,,Uncertain,A27,,,"Naphthalene, 1,8-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4926,Nc1ccc2ccccc2c1N,"InChI=1S/C10H10N2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H,11-12H2",pKaH1,4.76,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"Naphthalene, 1,2-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp4927,Nc1cccc2cccc(N)c12,"InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2",pKaH1,4.44,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"Naphthalene, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp4927,Nc1cccc2cccc(N)c12,"InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2",pKaH1,4.61,,No details,,Uncertain,A27,,,"Naphthalene, 1,8-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4929,CNc1cccc2cccc(N(C)C)c12,"InChI=1S/C13H16N2/c1-14-11-8-4-6-10-7-5-9-12(13(10)11)15(2)3/h4-9,14H,1-3H3",pKaH1,6.43,,No details,,Uncertain,A27,,,"Naphthalene, 1-dimethylamino-8-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4930,CC(C)NCC(O)c1ccc2ccccc2c1,"InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3",pKaH1,9.51,25,No details,E3bg,Approximate,V14,,,"Naphthalene, 2-(1-hydroxy-2-isopropylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4930,CC(C)NCC(O)c1ccc2ccccc2c1,"InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3",pKaH1,9.3,25,I=0,E,,H16,,,"Naphthalene, 2-(1-hydroxy-2-isopropylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4930,CC(C)NCC(O)c1ccc2ccccc2c1,"InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3",pKaH1,9.42,,No details,,Uncertain,M3a,,,"Naphthalene, 2-(1-hydroxy-2-isopropylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4931,CC(C)NCC(O)Cc1cccc2ccccc12,"InChI=1S/C16H21NO/c1-12(2)17-11-15(18)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,12,15,17-18H,10-11H2,1-2H3",pKaH1,9.45,25,No details,,Uncertain,M3a,,,"Naphthalene, 1-(2-hydroxy-3-isopropylamino)propyloxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4932,CC(C)NC(=N)Cc1cccc2ccccc12,"InChI=1S/C15H18N2/c1-11(2)17-15(16)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10H2,1-2H3,(H2,16,17)",pKaH1,11.7,25,,E3bg,Approximate,V11,,,"Naphthalene, 1-(N-isopropyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4933,CC(C)NCC(=O)c1ccc2ccccc2c1,"InChI=1S/C15H17NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,16H,10H2,1-2H3",pKaH1,8.72,25,No details,,Uncertain,M3a,,,"Naphthalene, 2-(isopropylaminomethylcarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4934,CCCNC(=N)Cc1cccc2ccccc12,"InChI=1S/C15H18N2/c1-2-10-17-15(16)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3,(H2,16,17)",pKaH1,11.64,25,,E3bg,Approximate,V11,,,"Naphthalene, 1-(N-n-propyl)amidinomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4935,OCCN(CCO)CCc1ccc2c(c1)CCCC2,"InChI=1S/C16H25NO2/c18-11-9-17(10-12-19)8-7-14-5-6-15-3-1-2-4-16(15)13-14/h5-6,13,18-19H,1-4,7-12H2",pKaH1,7.3,,,,,R5,,,"Naphthalene, 1,2,3,4-tetrahydro-6-[N,N-bis(2-hydroxyethyl)]aminoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4936,CC(C)NCC(O)c1ccc2c(c1)CCCC2,"InChI=1S/C15H23NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h7-9,11,15-17H,3-6,10H2,1-2H3",pKaH1,9.26,25,,E3bg,Approximate,V14,,,"Naphthalene, 5,6,7.8-tetrahydro-2-(1-hydroxy-2-isopropylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4937,CNCC(O)c1ccc2c(c1)CCCC2,"InChI=1S/C13H19NO/c1-14-9-13(15)12-7-6-10-4-2-3-5-11(10)8-12/h6-8,13-15H,2-5,9H2,1H3",pKaH1,9.16,25,,E3bg,Approximate,V14,,,"Naphthalene, 5,6,7.8-tetrahydro-2-(1-hydroxy-2-methylamino)ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4939,Nc1cc2ccc1CCc1ccc(cc1)CC2,"InChI=1S/C16H17N/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9,17H2",pKaH1,4.43,25,"In 5% methanol-water, C=10-5M",O5,Uncertain,N22,,,"[2.2]Paracyclophane, 4-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,,5% methanol-water +perrin_supp4940,Nc1ccc(C=Cc2ccccc2)cc1,"InChI=1S/C14H13N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,15H2",pKaH1,4.18,25,,,,L29,,,"stilbene, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4941,Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C14H12N2O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(17)18/h1-10H,15H2",pKaH1,3.8,25,,,,L29,,,"stilbene, 4-amino-4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4942,Nc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H17NO/c20-18-13-11-17(12-14-18)19(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,21H,20H2",pKaH(nitrogen),4.4,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4942,Nc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H17NO/c20-18-13-11-17(12-14-18)19(21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,21H,20H2",pKaH(carbonium),2.61,25,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4943,CCN(CC)c1cccc(C(O)(c2ccccc2)c2ccccc2)c1,"InChI=1S/C23H25NO/c1-3-24(4-2)22-17-11-16-21(18-22)23(25,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-18,25H,3-4H2,1-2H3",pKaH(nitrogen),6.48,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 3-diethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4943,CCN(CC)c1cccc(C(O)(c2ccccc2)c2ccccc2)c1,"InChI=1S/C23H25NO/c1-3-24(4-2)22-17-11-16-21(18-22)23(25,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-18,25H,3-4H2,1-2H3",pKaH(carbonium),4.78,25,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 3-diethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4944,CC(C)N(c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1)C(C)C,"InChI=1S/C25H29NO/c1-19(2)26(20(3)4)24-17-15-23(16-18-24)25(27,21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-20,27H,1-4H3",pKaH1,8.17,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-diisopropylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4945,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,4.82,20,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4945,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,3.56,20,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4945,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,4.82,25,"pK for proton addition to nitrogen, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4945,CN(C)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3",pKaH1,3.54,25,"pK for carbonium ion formation, extrapolation from EtOH/H2O mixtures",E3bg,Uncertain,R10,,,"triphenylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4946,Nc1ccccc(O)c1=O,"InChI=1S/C7H7NO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H3,8,9,10)",pKaH1,1.59,20,In aq. HCl solutions,O6,Approximate,S22,,,"tropolone, 3-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp4947,Nc1cccc(O)c(=O)c1,"InChI=1S/C7H7NO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,8H2,(H,9,10)",pKaH1,2.04,20,,O5,Approximate,S22,,,"tropolone, 4-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4948,Nc1ccc(O)c(=O)cc1,"InChI=1S/C7H7NO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,8H2,(H,9,10)",pKaH1,2.62,20,,O5,Approximate,S22,,,"tropolone, 5-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4949,Nc1cccccc1=O,"InChI=1S/C7H7NO/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H2,8,9)",pKaH1,2.24,20,,O5,Approximate,S22,,,"tropone, 2-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4950,Nc1ccccc(=O)c1,"InChI=1S/C7H7NO/c8-6-3-1-2-4-7(9)5-6/h1-5H,8H2",pKaH1,3.33,20,,O5,Approximate,S22,,,"tropone, 3-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4951,Nc1cccc(=O)cc1,"InChI=1S/C7H7NO/c8-6-2-1-3-7(9)5-4-6/h1-5H,8H2",pKaH1,3.61,20,,O5,Approximate,S22,,,"tropone, 4-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4952,COc1ccccc(N)c1=O,"InChI=1S/C8H9NO2/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H2,9,10)",pKaH1,2.39,20,,O5,Approximate,S22,,,"tropone, 2-amino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4953,COc1c(N)ccccc1=O,"InChI=1S/C8H9NO2/c1-11-8-6(9)4-2-3-5-7(8)10/h2-5H,9H2,1H3",pKaH1,2.89,20,,O5,Approximate,S22,,,"tropone, 3-amino-2-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4954,COc1cccc(N)cc1=O,"InChI=1S/C8H9NO2/c1-11-8-4-2-3-6(9)5-7(8)10/h2-5H,9H2,1H3",pKaH1,3.08,20,,O5,Approximate,S22,,,"tropone, 3-amino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4955,COc1cc(N)cccc1=O,"InChI=1S/C8H9NO2/c1-11-8-5-6(9)3-2-4-7(8)10/h2-5H,9H2,1H3",pKaH1,3.53,20,,O5,Approximate,S22,,,"tropone, 4-amino-2-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4956,COc1ccc(N)ccc1=O,"InChI=1S/C8H9NO2/c1-11-8-5-3-6(9)2-4-7(8)10/h2-5H,9H2,1H3",pKaH1,3.42,20,,O5,Approximate,S22,,,"tropone, 4-amino-7-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4957,C1CCCNCC1,"InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2",pKaH1,10.93,30,,E3b,Uncertain,H13,,,"azepine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4958,CN1CCCCCC1,"InChI=1S/C7H15N/c1-8-6-4-2-3-5-7-8/h2-7H2,1H3",pKaH1,10.3,30,,E3b,Uncertain,H13,,,"azepine, hexahydro-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4959,NCCNCC1CCCO1,"InChI=1S/C7H16N2O/c8-3-4-9-6-7-2-1-5-10-7/h7,9H,1-6,8H2",pKaH1,9.9,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2-(2-aminoethylaminomethyl)-2,3,4,5-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4959,NCCNCC1CCCO1,"InChI=1S/C7H16N2O/c8-3-4-9-6-7-2-1-5-10-7/h7,9H,1-6,8H2",pKaH2,6.73,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2-(2-aminoethylaminomethyl)-2,3,4,5-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4960,C1COC(CNCCNC2CCCO2)C1,"InChI=1S/C11H22N2O2/c1-3-10(14-7-1)9-12-5-6-13-11-4-2-8-15-11/h10-13H,1-9H2",pKaH1,9.22,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2,3,4,5-tetrahydro- 2-[2-(2,3,4,5-tetrahydrofuryl)aminoethylaminomethyl]-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4960,C1COC(CNCCNC2CCCO2)C1,"InChI=1S/C11H22N2O2/c1-3-10(14-7-1)9-12-5-6-13-11-4-2-8-15-11/h10-13H,1-9H2",pKaH2,6.23,25,"I=0.1(KCl), “mixed” constants",E3bg,Approximate,K36,,,"furan, 2,3,4,5-tetrahydro- 2-[2-(2,3,4,5-tetrahydrofuryl)aminoethylaminomethyl]-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4961,C1CCNCC1,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",pKaH1,11.2,25,"I=0.2(NaCl), “mixed” constant",E3bg,Approximate,R22a,, Other measurements: L2a,Piperidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4962,C=C(C)C(=O)OCCN1CCCCC1,"InChI=1S/C11H19NO2/c1-10(2)11(13)14-9-8-12-6-4-3-5-7-12/h1,3-9H2,2H3",pKaH1,8.35,25,I=0.005-0.1(KCl),E3bg,Approximate,T31,,,"piperidine, 1-(2-allylcarbonyloxy)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH1,10.78,10,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH2,8.79,10,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH1,10.37,20,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH2,8.33,20,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH1,10.1,30,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH2,8.07,30,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH1,9.87,40,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4963,NCCC1CCCCN1,"InChI=1S/C7H16N2/c8-5-4-7-3-1-2-6-9-7/h7,9H,1-6,8H2",pKaH2,7.81,40,,E3bg,Uncertain,H28,,,"piperidine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH1,9.97,10,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH2,6.54,10,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH1,9.7,20,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH2,6.33,20,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH1,9.46,30,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH2,6.12,30,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH1,9.21,40,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4964,NCC1CCCCN1,"InChI=1S/C6H14N2/c7-5-6-3-1-2-4-8-6/h6,8H,1-5,7H2",pKaH2,5.77,40,,E3bg,Uncertain,H28,,,"piperidine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4965,O=C(O)CN1CCCCC1,"InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)",pKaH1,1.98,25,C=0.02M,E3bg,Approximate,R9,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4965,O=C(O)CN1CCCCC1,"InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)",pKa1,10.2,25,C=0.02M,E3bg,Approximate,R9,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4965,O=C(O)CN1CCCCC1,"InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)",pKaH1,2.13,20,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4965,O=C(O)CN1CCCCC1,"InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)",pKa1,10.25,20,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"piperidine, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4966,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKaH1,2.54,25,"I=0.1(KNO3), C=0.0025M, concentration constants",E3bg,,T16,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4966,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKa1,10.12,25,"I=0.1(KNO3), C=0.0025M, concentration constants",E3bg,,T16,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4966,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKaH1,2.87,30,“Mixed” constants,E3bg,Uncertain,T17,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4966,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKa1,9.92,30,“Mixed” constants,E3bg,Uncertain,T17,,,"piperidine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp4967,CC1(C)CC(O)CC(C)(C)N1O,"InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3",pKaH1,6.1,,,E,,R28,,,"piperidine, 1,4-dihydroxy-2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4969,CC1CCCN(C)C1,"InChI=1S/C7H15N/c1-7-4-3-5-8(2)6-7/h7H,3-6H2,1-2H3",pKaH1,10.02,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4970,CC1CCN(C)CC1,"InChI=1S/C7H15N/c1-7-3-5-8(2)6-4-7/h7H,3-6H2,1-2H3",pKaH1,10.05,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4971a,C[C@@H]1NCC[C@@H](C1)C,"InChI=1S/C7H15N/c1-6-3-4-8-7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1",pKaH1,10.73,25,cis-isomer C=0.005M; value probably low,E3bg,Uncertain,L2a,,,"piperidine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4971b,C[C@@H]1NCC[C@H](C1)C,"InChI=1S/C7H15N/c1-6-3-4-8-7(2)5-6/h6-8H,3-5H2,1-2H3/t6-,7+/m1/s1",pKaH1,10.67,25,trans-isomer C=0.005M; value probably low,E3bg,Uncertain,L2a,,,"piperidine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4973,CC1(C)CCCNC1,"InChI=1S/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3",pKaH1,10.38,30,,E3b,Uncertain,H13,,,"piperidine, 3,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4974,C=C1CCN(C)C(C)C1,"InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h8H,1,4-6H2,2-3H3",pKaH1,9.25,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2-dimethyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4975,C=C1CCN(C)CC1C,"InChI=1S/C8H15N/c1-7-4-5-9(3)6-8(7)2/h8H,1,4-6H2,2-3H3",pKaH1,9.09,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3-dimethyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4976,O=[N+]([O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,"InChI=1S/C11H13N3O4/c15-13(16)9-4-5-10(11(8-9)14(17)18)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2",pKaH1,-0.38,26,"special scale for tertiary amines, in aq. H2SO4 solution",O6,Uncertain,A51,,,"piperidine, N-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,26+2,H2SO4 +perrin_supp4978,CCC1CCNCC1,"InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3",pKaH1,10.89,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4980,CCN1CCCC(C)C1,"InChI=1S/C8H17N/c1-3-9-6-4-5-8(2)7-9/h8H,3-7H2,1-2H3",pKaH1,10.33,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4981,CCN1CCC(C)CC1,"InChI=1S/C8H17N/c1-3-9-6-4-8(2)5-7-9/h8H,3-7H2,1-2H3",pKaH1,10.28,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4982,OC(c1ccccc1)C1CCCCN1,"InChI=1S/C12H17NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-3,6-7,11-14H,4-5,8-9H2",pKaH(erythro),9.57,25,"I=0.02-0.32, erythro isomer",E3bg,Approximate,T21,,,"piperidine, 2-(C-hydroxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4982,OC(c1ccccc1)C1CCCCN1,"InChI=1S/C12H17NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-3,6-7,11-14H,4-5,8-9H2",pKaH(threo),9.77,25,"I=0.02-0.32, threo isomer",E3bg,Approximate,T21,,,"piperidine, 2-(C-hydroxy-C-phenyl)methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp4983,CC1(C)CC(O)CC(C)(C)N1,"InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3",pKaH1,10.05,,,E,,R28,,,"piperidine, 4-hydroxy-2,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4984,CC1(C)CC(=O)CC(C)(C)N1O,"InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3",pKaH1,4.3,,,E,,R28,,,"piperidine, 1-hydroxy-2,2,6,6-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4985,CC(C)CN1CCCCC1,"InChI=1S/C9H19N/c1-9(2)8-10-6-4-3-5-7-10/h9H,3-8H2,1-2H3",pKaH1,10.44,25,,E3bg,Uncertain,S48,,,"piperidine, 1-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4986,CC(C)C1CCCNC1,"InChI=1S/C8H17N/c1-7(2)8-4-3-5-9-6-8/h7-9H,3-6H2,1-2H3",pKaH1,10.75,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4987,CC(C)C1CCNCC1,"InChI=1S/C8H17N/c1-7(2)8-3-5-9-6-4-8/h7-9H,3-6H2,1-2H3",pKaH1,10.85,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4988,CC(C)=C1CCCNC1,"InChI=1S/C8H15N/c1-7(2)8-4-3-5-9-6-8/h9H,3-6H2,1-2H3",pKaH1,10.47,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 3-isopropylidene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4989,CN1CCCCC1,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",pKaH1,10.38,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,, Other measurements: L2a,"piperidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4991,CC1CCNCC1,"InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3",pKaH1,10.78,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp4992,C=C(C)CC(=O)OC(C)N1CCCCC1,"InChI=1S/C12H21NO2/c1-10(2)9-12(14)15-11(3)13-7-5-4-6-8-13/h11H,1,4-9H2,2-3H3",pKaH1,8.37,25,I=0.005-0.1(KCl),E3bg,Approximate,T31,,,"piperidine, 1-(2-methylallylcarbonyloxy)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4993,C=C1CCCN(C)C1,"InChI=1S/C7H13N/c1-7-4-3-5-8(2)6-7/h1,3-6H2,2H3",pKaH1,9.31,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-methyl-3-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4994,C=C1CCN(C)CC1,"InChI=1S/C7H13N/c1-7-3-5-8(2)6-4-7/h1,3-6H2,2H3",pKaH1,9.03,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1-methyl-4-methylene-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4995,CC(C)=CN1CCCCC1,"InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3",pKaH1,8.35,25,Initial pH at half-neutralisation,"E,g",Uncertain,S48,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4995,CC(C)=CN1CCCCC1,"InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3",pKaH1,8.35,25,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4995,CC(C)=CN1CCCCC1,"InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3",pKaH1,8.35,39.6,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4995,CC(C)=CN1CCCCC1,"InChI=1S/C9H17N/c1-9(2)8-10-6-4-3-5-7-10/h8H,3-7H2,1-2H3",pKaH1,8.5,50.2,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"piperidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4996,CN1CC(C)(C)CC(C)(C)C1,"InChI=1S/C10H21N/c1-9(2)6-10(3,4)8-11(5)7-9/h6-8H2,1-5H3",pKaH1,9.43,30,,E3b,Uncertain,H13,,,"piperidine, 1,3,3,5,5-pentamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4997,CC1(C)CNCC(C)(C)C1,"InChI=1S/C9H19N/c1-8(2)5-9(3,4)7-10-6-8/h10H,5-7H2,1-4H3",pKaH1,10.1,30,,E3b,Uncertain,H13,,,"piperidine, 3,3,5,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp4998,CC1(C)CC(=O)CC(C)(C)N1,"InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3",pKaH1,7.9,,,E,,R28,,,"piperidine, 2,2,6,6-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp4999a,CN1[C@H](C[C@H](CC1)C)C,"InChI=1S/C8H17N/c1-7-4-5-9(3)8(2)6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1",pKaH1,10.09,25,"cis-isomer, C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp4999b,CN1[C@H](C[C@@H](CC1)C)C,"InChI=1S/C8H17N/c1-7-4-5-9(3)8(2)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1",pKaH1,10.37,25,"trans-isomer C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp5000a,CN1[C@H](CCC[C@H]1C)C,"InChI=1S/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8+",pKaH1,10.49,25,"cis-isomer, C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5000b,CN1[C@H](CCC[C@@H]1C)C,"InChI=1S/C8H17N/c1-7-5-4-6-8(2)9(7)3/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1",pKaH1,10.64,25,"trans-isomer, C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,2,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5001,CN1CCCC(C)(C)C1,"InChI=1S/C8H17N/c1-8(2)5-4-6-9(3)7-8/h4-7H2,1-3H3",pKaH1,9.77,30,,H13,Uncertain,E3b,,,"piperidine, 1,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5002a,CN1C[C@H](C[C@H](C1)C)C,"InChI=1S/C8H17N/c1-7-4-8(2)6-9(3)5-7/h7-8H,4-6H2,1-3H3/t7-,8+",pKaH1,10,25,"cis-isomer, C=0.005M. value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5002b,CN1C[C@H](C[C@@H](C1)C)C,"InChI=1S/C8H17N/c1-7-4-8(2)6-9(3)5-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1",pKaH1,9.99,25,"trans-isomer, C=0.005M. value probably low",E3bg,Uncertain,L2a,,,"piperidine, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.426,5,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.374,10,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.322,15,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.278,20,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.229,25,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.186,30,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.123,35,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.065,40,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.003,45,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.94,50,"C=2x10-4M, I~10-4",O5,Reliable,G30,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.27,20,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.11,30,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.99,40,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.89,50,I=0.001 (KCl) C~10-4M,O5,Approximate,P16,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.21,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.266,20,I=0.005 to 0.025,E3bg,Reliable,P38,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.198,25,I=0.005 to 0.025,E3bg,Reliable,P38,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.42,5.5,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.27,20.1,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.21,25.1,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.11,35.1,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.87,65.1,I=0.02,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.54,5.5,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.38,20.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.33,25.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.21,35.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,4.95,65.1,For [2H5]pyridine in H2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.96,5.5,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.78,20.1,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.72,25.1,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.61,35.1,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.31,65.1,For pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,6.08,5.5,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.89,20.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.83,25.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.71,35.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.41,65.1,For [2H5]pyridine in D2O,E3bg,Approximate,B43,," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5003,c1ccncc1,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,pKaH1,5.22,25,For [2H5]pyridine in D2O,E3bg,Approximate,O5,Thermodynamic quantities are derived from the results; Thermodynamic quantities are calculated from the results," Other measurements: K1, C16. + - For pKa values of perdeuteriated pyridine and some of its derivatives see ref. B36",Pyridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,D2O +perrin_supp5004,CC(=O)OCc1ccccn1,"InChI=1S/C8H9NO2/c1-7(10)11-6-8-4-2-3-5-9-8/h2-5H,6H2,1H3",pKaH1,3.85,not_stated,,E,Uncertain,G37,,,"pyridine, 2-acetoxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.81,5,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.73,17,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.64,25,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.58,35,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.51,45,"C=10-3 – 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.68,25,"C=10-3 – 4x10-3M, I=0.1(KNO3)",O5,Approximate,C2,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.87,25,"C=0.01M, I=0.05-0.5",E3bg,Approximate,N23a,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5005,CC(=O)c1ccccn1,"InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3",pKaH1,2.83,25,"C=10-4M, spectrophotometric titration",O5,Approximate,N23a,,,"pyridine, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.43,5,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.32,17,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.26,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.2,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.12,45,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5006,CC(=O)c1cccnc1,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",pKaH1,3.3,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)",O5,Approximate,C2,,,"pyridine, 3-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.51,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.71,5,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.59,17,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.51,25,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.43,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.33,45,"C=10-3 - 4x10-3M, I=0.1(KNO3)",E3bg,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5007,CC(=O)c1ccncc1,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",pKaH1,3.51,35,"C=10-3 - 4x10-3M, I=0.1(KNO3)",O5,Approximate,C2,,,"pyridine, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5008,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH2,-7.55,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5008,Nc1ccccn1,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",pKaH1,6.86,not stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5009,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH1,6.04,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5009,Nc1cccnc1,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",pKaH2,-1.43,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 3-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5010,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH1,9.12,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5010,Nc1ccncc1,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",pKaH2,-6.06,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 4-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5011,Nc1cccc(Br)n1,"InChI=1S/C5H5BrN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)",pKaH1,2.6,20,C=9x10-5M. spectrophotometric titration,O5,Approximate,B20,,,"pyridine, 2-amino-6-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5012,Nc1ncccc1C(=O)O,"InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)",pKaH1,2.25,not_stated,C=10-4M,O5,Uncertain,H38,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5012,Nc1ncccc1C(=O)O,"InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)",pKa1,6.54,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5013,Nc1cc(C(=O)O)ccn1,"InChI=1S/C6H6N2O2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H2,7,8)(H,9,10)",pKaH1,1.95,not_stated,C=10-4M,O5,Uncertain,H38,,,"pyridine, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5013,Nc1cc(C(=O)O)ccn1,"InChI=1S/C6H6N2O2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H2,7,8)(H,9,10)",pKa1,6.37,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5014,Nc1ccncc1NC(=O)C(=O)O,"InChI=1S/C7H7N3O3/c8-4-1-2-9-3-5(4)10-6(11)7(12)13/h1-3H,(H2,8,9)(H,10,11)(H,12,13)",pKaH1,1.37,20,,O5,Approximate,,,,"pyridine, 4-amino-3-carboxyformamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5014,Nc1ccncc1NC(=O)C(=O)O,"InChI=1S/C7H7N3O3/c8-4-1-2-9-3-5(4)10-6(11)7(12)13/h1-3H,(H2,8,9)(H,10,11)(H,12,13)",pKa1,8.09,20,,O5,Approximate,,,,"pyridine, 4-amino-3-carboxyformamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5015,Nc1cc(Cl)ccn1,"InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)",pKaH1,5.7,20,"C=1.5x10-4M, spectrophotometric titration, I<0.001",O5,Approximate,B20,,,"pyridine, 2-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5016,N#Cc1ccc(N)nc1,"InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)",pKaH1,3.41,20,,O5,Approximate,B88,,,"pyridine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5017,Nc1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C7H6N2O4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H2,8,9)(H,10,11)(H,12,13)",pKaH1,1.8,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 4-amino-2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5017,Nc1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C7H6N2O4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H2,8,9)(H,10,11)(H,12,13)",pKa1,9.19,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 4-amino-2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5018,Nc1ncc(Cl)cc1Cl,"InChI=1S/C5H4Cl2N2/c6-3-1-4(7)5(8)9-2-3/h1-2H,(H2,8,9)",pKaH1,2.75,20,,O5,Approximate,B88,,,"pyridine, 2-amino-3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5019,Nc1cc(Cl)nc(Cl)c1,"InChI=1S/C5H4Cl2N2/c6-4-1-3(8)2-5(7)9-4/h1-2H,(H2,8,9)",pKaH1,1.17,,No details,,,R27,,,"pyridine, 4-amino-2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5020,Nc1cnc(Cl)cc1Cl,"InChI=1S/C5H4Cl2N2/c6-3-1-5(7)9-2-4(3)8/h1-2H,8H2",pKaH1,0.73,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 5-amino-2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5021,Cn1cccc(N)c1=O,"InChI=1S/C6H8N2O/c1-8-4-2-3-5(7)6(8)9/h2-4H,7H2,1H3",pKaH1,2.94,20,"C=2x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5022,Cn1ccc(=O)c(N)c1,"InChI=1S/C6H8N2O/c1-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3",pKaH1,3.88,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5022,Cn1ccc(=O)c(N)c1,"InChI=1S/C6H8N2O/c1-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3",pKaH2,-0.17,20,"C=5x10-5M, Ho scale",O6,Uncertain,B26,,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5022,Cn1ccc(=O)c(N)c1,"InChI=1S/C6H8N2O/c1-8-3-2-6(9)5(7)4-8/h2-4H,7H2,1H3",pKaH1,3.91,not stated,C=0.016M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5023,Cn1cc(N)ccc1=O,"InChI=1S/C6H8N2O/c1-8-4-5(7)2-3-6(8)9/h2-4H,7H2,1H3",pKaH1,3.8,20,"C=4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5024,Cn1c(N)cccc1=O,"InChI=1S/C6H8N2O/c1-8-5(7)3-2-4-6(8)9/h2-4H,7H2,1H3",pKaH1,2.09,20,C=4x10-5M,"O5, O6",Approximate,B26,,,"pyridine, 6-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5024,Cn1c(N)cccc1=O,"InChI=1S/C6H8N2O/c1-8-5(7)3-2-4-6(8)9/h2-4H,7H2,1H3",pKaH2,-6.25,20,"C=4x10-5M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 6-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,3.84,20,C=5x10-5M,O5,Approximate,B20,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,11.38,20,"C=5x10-5M, I=0.01, butylamine buffers",O5,Approximate,B20,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH(dicat),0.04,20,In aq. HCl solutions,O6,Approximate,B20,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,3.86,not_stated,C=0.033M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5025,Nc1c[nH]ccc1=O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,11.27,not_stated,C=0.033M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5026,CCOC(=O)c1cccnc1N,"InChI=1S/C8H10N2O2/c1-2-12-8(11)6-4-3-5-10-7(6)9/h3-5H,2H2,1H3,(H2,9,10)",pKaH1,4.73,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5027,CCOC(=O)c1ccnc(N)c1,"InChI=1S/C8H10N2O2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3,(H2,9,10)",pKaH1,5.25,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5030,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH1,9.59,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5030,NCCc1ccccn1,"InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2",pKaH2,3.92,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5031,NCCNCCc1ccccn1,"InChI=1S/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2",pKaH1,9.51,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5031,NCCNCCc1ccccn1,"InChI=1S/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2",pKaH2,6.59,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5031,NCCNCCc1ccccn1,"InChI=1S/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2",pKaH3,3.5,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5032,NCCNCCc1cccnc1,"InChI=1S/C9H15N3/c10-4-7-11-6-3-9-2-1-5-12-8-9/h1-2,5,8,11H,3-4,6-7,10H2",pKaH1,9.78,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,W1,,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5032,NCCNCCc1cccnc1,"InChI=1S/C9H15N3/c10-4-7-11-6-3-9-2-1-5-12-8-9/h1-2,5,8,11H,3-4,6-7,10H2",pKaH2,6.76,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,W1,,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5032,NCCNCCc1cccnc1,"InChI=1S/C9H15N3/c10-4-7-11-6-3-9-2-1-5-12-8-9/h1-2,5,8,11H,3-4,6-7,10H2",pKaH3,4.61,25,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,W1,,,"pyridine, 3-(2-aminoethylamino)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH1,9.54,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH2,5.91,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH3,1.84,25,"I=0.1(KNO3)., concentration constants",E3bg,Uncertain,R22,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH1,9.78,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH2,5.74,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5033,NCCNCc1ccccn1,"InChI=1S/C8H13N3/c9-4-6-10-7-8-3-1-2-5-11-8/h1-3,5,10H,4,6-7,9H2",pKaH3,2.33,20,"I=0.1(KCl), , C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 2-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5034,NCCNCc1cccnc1,"InChI=1S/C8H13N3/c9-3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7,9H2",pKaH1,9.64,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5034,NCCNCc1cccnc1,"InChI=1S/C8H13N3/c9-3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7,9H2",pKaH2,5.99,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5034,NCCNCc1cccnc1,"InChI=1S/C8H13N3/c9-3-5-11-7-8-2-1-4-10-6-8/h1-2,4,6,11H,3,5,7,9H2",pKaH3,3.31,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 3-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5035,NCCNCc1ccncc1,"InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2",pKaH1,9.6,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5035,NCCNCc1ccncc1,"InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2",pKaH2,5.81,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5035,NCCNCc1ccncc1,"InChI=1S/C8H13N3/c9-3-6-11-7-8-1-4-10-5-2-8/h1-2,4-5,11H,3,6-7,9H2",pKaH3,3.44,20,"I=0.1(KCl), C=0.01, ""mixed"" constants",E3ag,Approximate,H46,,,"pyridine, 4-(2-aminoethyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5036,Nc1cc(O)ccn1,"InChI=1S/C5H6N2O/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)",pKaH2,-6.58,20,"C=2x10-5M, in aq. H2SO4 solutions +Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5036,Nc1cc(O)ccn1,"InChI=1S/C5H6N2O/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)",pKaH1,5.04,20,"C=2-4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5036,Nc1cc(O)ccn1,"InChI=1S/C5H6N2O/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)",pKa1,10.69,20,"C=2-4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5037,Nc1cccc(O)n1,"InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)",pKaH2,-6.12,20,"C=4x10-5M, - in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5037,Nc1cccc(O)n1,"InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)",pKaH1,2.32,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5037,Nc1cccc(O)n1,"InChI=1S/C5H6N2O/c6-4-2-1-3-5(8)7-4/h1-3H,(H3,6,7,8)",pKa1,11.38,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5038,Nc1cccnc1O,"InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)",pKaH2,-3.6,20,Material unstable in strong H2SO4 solutions,O6,Very uncertain,B26,,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5038,Nc1cccnc1O,"InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,2.78,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5038,Nc1cccnc1O,"InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,12.57,20,"C=4x10-5M, in aq. KOH solutions",O7,Approximate,B26,,,"pyridine, 3-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5039,Nc1cnccc1O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH2,0.04,20,"C=2x10-5M, Ho scale",O6,Approximate,B26,,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5039,Nc1cnccc1O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,3.84,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5039,Nc1cnccc1O,"InChI=1S/C5H6N2O/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,11.38,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5040,Nc1ccnc(O)c1,"InChI=1S/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)",pKaH2,-5.14,20,"C=3x10-5M in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5040,Nc1ccnc(O)c1,"InChI=1S/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)",pKaH1,2.65,20,"C=2x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5040,Nc1ccnc(O)c1,"InChI=1S/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)",pKa1,13.54,20,"C=3x10-5M, in aq. NaOH solutions",O7,Approximate,B26,,,"pyridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,NaOH +perrin_supp5041,Nc1ccc(O)nc1,"InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)",pKaH2,-0.61,20,"C=4x10-5M, Ho scale",O6,Uncertain,B26,,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5041,Nc1ccc(O)nc1,"InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)",pKaH1,3.77,20,"C=4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5041,Nc1ccc(O)nc1,"InChI=1S/C5H6N2O/c6-4-1-2-5(8)7-3-4/h1-3H,6H2,(H,7,8)",pKa1,11.65,20,"C=4x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5042,Nc1cnccc1S,"InChI=1S/C5H6N2S/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKaH1,1.6,20,"C=3x10-5M, in aq. HCl solutions +Ho scale",O6,Approximate,B20,,,"pyridine, 3-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5042,Nc1cnccc1S,"InChI=1S/C5H6N2S/c6-4-3-7-2-1-5(4)8/h1-3H,6H2,(H,7,8)",pKa1,9.22,20,"C=3x10-5M, I=0.01",O5,Approximate,B20,,,"pyridine, 3-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5043,COc1ccnc(N)c1,"InChI=1S/C6H8N2O/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.62,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5043,COc1ccnc(N)c1,"InChI=1S/C6H8N2O/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",pKaH2,-6.94,20,"C=3x10-5M in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5044,COc1cccc(N)n1,"InChI=1S/C6H8N2O/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3,(H2,7,8)",pKaH1,4.64,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5044,COc1cccc(N)n1,"InChI=1S/C6H8N2O/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3,(H2,7,8)",pKaH2,-7.2,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5045,COc1ncccc1N,"InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3",pKaH1,3.35,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5045,COc1ncccc1N,"InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3",pKaH2,-0.96,20,"C=5x10-5M, Ho scale",O6,Uncertain,B26,,,"pyridine, 3-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5046,COc1ccncc1N,"InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3",pKaH1,7.3,20,"C=10-4M, I=0.01",O5,Approximate,B26,,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5046,COc1ccncc1N,"InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3",pKaH2,-0.62,20,"C=10-4M, Ho scale",O6,Uncertain,B26,,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5046,COc1ccncc1N,"InChI=1S/C6H8N2O/c1-9-6-2-3-8-4-5(6)7/h2-4H,7H2,1H3",pKaH1,7.52,not stated,C=0.016M,E3bg,Uncertain,J12,,,"pyridine, 3-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5047,COc1cc(N)ccn1,"InChI=1S/C6H8N2O/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3,(H2,7,8)",pKaH1,7.05,20,"C=5x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5047,COc1cc(N)ccn1,"InChI=1S/C6H8N2O/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3,(H2,7,8)",pKaH2,-5.86,20,"C=5x10-5M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B26,,,"pyridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5048,COc1ccc(N)cn1,"InChI=1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3",pKaH1,4.28,20,"C=3x10-4M, I=0.01",O5,Approximate,B26,,,"pyridine, 5-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5048,COc1ccc(N)cn1,"InChI=1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3",pKaH2,0.05,20,"C=3x10-5M, Ho scale",O6,Approximate,B26,,,"pyridine, 5-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5049,COC(=O)c1cccnc1N,"InChI=1S/C7H8N2O2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3,(H2,8,9)",pKaH1,4.78,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5050,COC(=O)c1ccnc(N)c1,"InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3,(H2,8,9)",pKaH1,5.21,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5051,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.57,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5051,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,2.14,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5051,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH1,8.79,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5051,NCc1ccccn1,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",pKaH2,2.04,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5052,Cc1cccnc1N,"InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,7.48,20,C=0.005M,O5,Approximate,B70,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5052,Cc1cccnc1N,"InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH2,-7.59,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5052,Cc1cccnc1N,"InChI=1S/C6H8N2/c1-5-3-2-4-8-6(5)7/h2-4H,1H3,(H2,7,8)",pKaH1,7.2,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyridine, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5053,Cc1ccnc(N)c1,"InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.38,not_stated,C=0.005M,E3bg,Approximate,H38,,,"pyridine, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5054,Cc1ccc(N)nc1,"InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)",pKaH1,7.46,20,In aq. H2SO4 solutions,O5,Approximate,B70,,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5054,Cc1ccc(N)nc1,"InChI=1S/C6H8N2/c1-5-2-3-6(7)8-4-5/h2-4H,1H3,(H2,7,8)",pKaH2,-6.8,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 2-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5055,CNc1ccncc1N,"InChI=1S/C6H9N3/c1-8-6-2-3-9-4-5(6)7/h2-4H,7H2,1H3,(H,8,9)",pKaH1,9.57,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 3-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5055,CNc1ccncc1N,"InChI=1S/C6H9N3/c1-8-6-2-3-9-4-5(6)7/h2-4H,7H2,1H3,(H,8,9)",pKaH2,0.38,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 3-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5056,CNc1cnccc1N,"InChI=1S/C6H9N3/c1-8-6-4-9-3-2-5(6)7/h2-4,8H,1H3,(H2,7,9)",pKaH1,9.37,20,C=4x10-5M -,O5,Approximate,B15,,,"pyridine, 4-amino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5056,CNc1cnccc1N,"InChI=1S/C6H9N3/c1-8-6-4-9-3-2-5(6)7/h2-4,8H,1H3,(H2,7,9)",pKaH2,0.12,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 4-amino-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5057,Cc1cc([N+](=O)[O-])cnc1N,"InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)3-8-6(4)7/h2-3H,1H3,(H2,7,8)",pKaH1,3.58,20,,O5,Approximate,B70,,,"pyridine, 2-amino-3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5058,Cc1cnc(N)c([N+](=O)[O-])c1,"InChI=1S/C6H7N3O2/c1-4-2-5(9(10)11)6(7)8-3-4/h2-3H,1H3,(H2,7,8)",pKaH1,2.98,20,,O5,Approximate,B70,,,"pyridine, 2-amino-5-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5059,CSc1ccc(N)cn1,"InChI=1S/C6H8N2S/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3",pKaH1,3.03,20,"C=1.6x10-5M, spectrophotometric titration",O5,Approximate,B20,,,"pyridine, 5-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5059,CSc1ccc(N)cn1,"InChI=1S/C6H8N2S/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3",pKaH2,-0.58,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B20,,,"pyridine, 5-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5060,Nc1ncccc1[N+](=O)[O-],"InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)",pKaH1,2.33,20,,O5,Approximate,B88,,,"pyridine, 2-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5061,Nc1ccc([N+](=O)[O-])cn1,"InChI=1S/C5H5N3O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H,(H2,6,7)",pKaH1,2.78,20,,O5,Approximate,B88,,,"pyridine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5062,Nc1ccncc1[N+](=O)[O-],"InChI=1S/C5H5N3O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H,(H2,6,7)",pKaH1,5.04,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 4-amino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5063,NCCCNCCc1ccccn1,"InChI=1S/C10H17N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5-7,9,11H2",pKaH1,10.21,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5063,NCCCNCCc1ccccn1,"InChI=1S/C10H17N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5-7,9,11H2",pKaH2,8.24,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5063,NCCCNCCc1ccccn1,"InChI=1S/C10H17N3/c11-6-3-7-12-9-5-10-4-1-2-8-13-10/h1-2,4,8,12H,3,5-7,9,11H2",pKaH3,3.7,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5064,NCCCNCc1ccccn1,"InChI=1S/C9H15N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8,10H2",pKaH1,10.09,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5064,NCCCNCc1ccccn1,"InChI=1S/C9H15N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8,10H2",pKaH2,7.5,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5064,NCCCNCc1ccccn1,"InChI=1S/C9H15N3/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8,10H2",pKaH3,2.1,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(aminopropylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5065,O=C(c1ccccc1)c1cccnc1,InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H,pKaH1,3.18,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5066,O=C(c1ccccc1)c1ccncc1,InChI=1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H,pKaH1,3.35,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5067,c1ccc(Cc2ccncc2)cc1,"InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2",pKaH1,5.59,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5068,CCOC(=O)c1cnc(C)c(C(=O)OCC)c1,"InChI=1S/C12H15NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h6-7H,4-5H2,1-3H3",pKaH1,-2.56,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 3,5-bis(ethoxycarbonyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5068,CCOC(=O)c1cnc(C)c(C(=O)OCC)c1,"InChI=1S/C12H15NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h6-7H,4-5H2,1-3H3",pKa1,9.07,20,"In borate buffers, I=0.01",O5,Approximate,G22,,,"pyridine, 3,5-bis(ethoxycarbonyl)-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5069,CCOC(=O)C1=CC=CC(C(=O)OCC)N1C,"InChI=1S/C12H17NO4/c1-4-16-11(14)9-7-6-8-10(13(9)3)12(15)17-5-2/h6-9H,4-5H2,1-3H3",pKaH1,1.29,20,In aq. H2SO4 solutions,O6,Approximate,G22,,,"pyridine, 2,6-bis(ethoxycarbonyl)-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5070,c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2",pKaH1,6.17,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5070,c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2",pKaH2,4.35,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5070,c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2",pKaH3,2.55,20,I=0.1,,Uncertain,A35,,,"pyridine, 2-[bis(2-pyridylmethyl)]aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5071,c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1,"InChI=1S/C19H21N5/c1-3-10-22-16(6-1)12-20-14-18-8-5-9-19(24-18)15-21-13-17-7-2-4-11-23-17/h1-11,20-21H,12-15H2",pKaH1,7.55,25,"I=0.1(KCl), I=0.001M. fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2,6-bis(2-pyridylmethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5071,c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1,"InChI=1S/C19H21N5/c1-3-10-22-16(6-1)12-20-14-18-8-5-9-19(24-18)15-21-13-17-7-2-4-11-23-17/h1-11,20-21H,12-15H2",pKaH2,6.86,25,"I=0.1(KCl), I=0.001M. fHCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2,6-bis(2-pyridylmethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5072,Brc1cccnc1,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.85,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5073,Brc1ccncc1,InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,3.75,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5074,O=c1[nH]cccc1Br,"InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)",pKaH1,-2.15,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5074,O=c1[nH]cccc1Br,"InChI=1S/C5H4BrNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)",pKa1,10.42,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 3-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5075,O=c1ccc(Br)c[nH]1,"InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKaH1,-0.06,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 5-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5075,O=c1ccc(Br)c[nH]1,"InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKa1,10.03,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 5-bromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5076,COc1cncc(Br)c1,"InChI=1S/C6H6BrNO/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3",pKaH1,2.6,25,C=0.005 – 0.025,"O1,R4",Approximate,F5,,,"pyridine, 3-bromo-5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5077,COc1ccc(Br)cn1,"InChI=1S/C6H6BrNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3",pKaH1,1.14,20,,O6,Approximate,S45,,,"pyridine, 5-bromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5078,CC(C)(C)c1ccccn1,"InChI=1S/C9H13N/c1-9(2,3)8-6-4-5-7-10-8/h4-7H,1-3H3",pKaH1,5.9,24,Solution contained 2% methanol,O5,Uncertain,M3,,,"pyridine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,2% methanol +perrin_supp5079,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.23,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5080,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa1,4.76,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5081,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.9,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5082,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKaH1,5.95,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2-carboxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5083,Clc1cccnc1,InChI=1S/C5H4ClN/c6-5-2-1-3-7-4-5/h1-4H,pKaH1,2.81,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5084,Clc1ccncc1,InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,3.83,25,I=0.005 – 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5085,Cn1cc(Cl)ccc1=N,"InChI=1S/C6H7ClN2/c1-9-4-5(7)2-3-6(9)8/h2-4,8H,1H3",pKaH1,12.3,20,,O7,Approximate,B88,,,"pyridine, 5-chloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5086,Cn1ccc(=O)cc1Cl,"InChI=1S/C6H6ClNO/c1-8-3-2-5(9)4-6(8)7/h2-4H,1H3",pKaH1,2.27,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 2-chloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5087,Cn1c(Cl)cccc1=O,"InChI=1S/C6H6ClNO/c1-8-5(7)3-2-4-6(8)9/h2-4H,1H3",pKaH1,-0.33,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 6-chloro-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5088,O=c1[nH]cccc1Cl,"InChI=1S/C5H4ClNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)",pKaH1,-2.03,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5088,O=c1[nH]cccc1Cl,"InChI=1S/C5H4ClNO/c6-4-2-1-3-7-5(4)8/h1-3H,(H,7,8)",pKa1,10.4,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 3-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5089,O=c1ccc(Cl)c[nH]1,"InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKaH1,-0.07,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 5-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5089,O=c1ccc(Cl)c[nH]1,"InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKa1,9.87,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 5-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5090,O=c1cccc(Cl)[nH]1,"InChI=1S/C5H4ClNO/c6-4-2-1-3-5(8)7-4/h1-3H,(H,7,8)",pKaH1,-0.18,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 6-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5090,O=c1cccc(Cl)[nH]1,"InChI=1S/C5H4ClNO/c6-4-2-1-3-5(8)7-4/h1-3H,(H,7,8)",pKa1,2.7,20,In aq. H2SO4 solutions,E3bg,Uncertain,K14,,,"pyridine, 6-chloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5091,Oc1ccnc(Cl)c1,"InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)",pKaH1,2.07,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 2-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5091,Oc1ccnc(Cl)c1,"InChI=1S/C5H4ClNO/c6-5-3-4(8)1-2-7-5/h1-3H,(H,7,8)",pKa1,6.84,20,In aq. H2SO4 solutions,O5,Approximate,K14,,,"pyridine, 2-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5092,Oc1ccc(Cl)cn1,"InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKaH1,0.01,20,,O6,Approximate,B88,,,"pyridine, 5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5092,Oc1ccc(Cl)cn1,"InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKa1,10.03,20,,O5,Approximate,B88,,,"pyridine, 5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5093,COc1ccnc(Cl)c1,"InChI=1S/C6H6ClNO/c1-9-5-2-3-8-6(7)4-5/h2-4H,1H3",pKaH1,1.93,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 2-chloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp5094,COc1cccc(Cl)n1,"InChI=1S/C6H6ClNO/c1-9-6-4-2-3-5(7)8-6/h2-4H,1H3",pKaH1,-0.13,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2-chloro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5095,COc1ccc(Cl)cn1,"InChI=1S/C6H6ClNO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3",pKaH1,1.18,20,,O6,Approximate,S45,,,"pyridine, 5-chloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5096,CNc1ccc(Cl)cn1,"InChI=1S/C6H7ClN2/c1-8-6-3-2-5(7)4-9-6/h2-4H,1H3,(H,8,9)",pKaH1,5.11,20,,O5,Approximate,B88,,,"pyridine, 5-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5097,O=[N+]([O-])c1cccnc1Cl,InChI=1S/C5H3ClN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,pKaH1,-2.6,20,,O6,Uncertain,W19,,,"pyridine, 2-chloro-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5098,N#Cc1cccnc1,"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H",pKaH1,1.35,25,,"O1, R4",Approximate,F5,,,"pyridine, 3-cyano-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5099,N#Cc1ccncc1,InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H,pKaH1,1.86,25,I=0.02 to 0.10,"O1, R4",Approximate,F5,,,"pyridine, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5100,Cn1cc(C#N)ccc1=N,"InChI=1S/C7H7N3/c1-10-5-6(4-8)2-3-7(10)9/h2-3,5,9H,1H3",pKaH1,10.2,20,,O5,Uncertain,B88,,,"pyridine, 5-cyano-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH1,6.878,25,I=0.02 – 2.0(NaClO4),E3bg,Approximate,N19,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH1,6.92,25,I=0.04,O5,Approximate,N19,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH2,-0.5,25,"C=10-4M, I=0.3 – 1.15, extrapolation to I=0",O6,Uncertain,N19,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH1,7,25,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5101,Nc1cccnc1N,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",pKaH2,-0.01,20,C=4x10-5M,O6,Uncertain,B15,,,"pyridine, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5102,Nc1ccncc1N,"InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)",pKaH1,9.14,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 3,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5102,Nc1ccncc1N,"InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)",pKaH2,0.49,20,C=4x10-5M,O6,Approximate,B15,,,"pyridine, 3,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5103,Nc1ccc(Cl)nc1N,"InChI=1S/C5H6ClN3/c6-4-2-1-3(7)5(8)9-4/h1-2H,7H2,(H2,8,9)",pKaH1,3.02,20,C=10-4M,O5,Approximate,B15,,,"pyridine, 2,3-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5103,Nc1ccc(Cl)nc1N,"InChI=1S/C5H6ClN3/c6-4-2-1-3(7)5(8)9-4/h1-2H,7H2,(H2,8,9)",pKaH2,-0.91,20,"C=10-4M, in aq. H2SO4 solutions",O6,Uncertain,B15,,,"pyridine, 2,3-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5104,Nc1cnc(Cl)cc1N,"InChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9)",pKaH1,4.79,20,C=2.5x10-5M,O5,Approximate,B15,,,"pyridine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5104,Nc1cnc(Cl)cc1N,"InChI=1S/C5H6ClN3/c6-5-1-3(7)4(8)2-9-5/h1-2H,8H2,(H2,7,9)",pKaH2,0.08,20,C=2.5x10-5M,O6,Approximate,B15,,,"pyridine, 4,5-diamino-2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5105,Nc1ccnc(O)c1N,"InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)",pKaH2,-0.87,20,C=4x10-5M. Ho scale,O6,Uncertain,B26,,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5105,Nc1ccnc(O)c1N,"InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)",pKaH1,4.16,20,C=4x10-5M I=0.01,O5,Approximate,B26,,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5105,Nc1ccnc(O)c1N,"InChI=1S/C5H7N3O/c6-3-1-2-8-5(9)4(3)7/h1-2H,7H2,(H3,6,8,9)",pKa1,13.43,20,C=4x10-5M. in aq. KOH solutions,O7,Approximate,B26,,,"pyridine, 3,4-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5106,COc1nccc(N)c1N,"InChI=1S/C6H9N3O/c1-10-6-5(8)4(7)2-3-9-6/h2-3H,8H2,1H3,(H2,7,9)",pKaH1,5.68,20,"C=2x10-5M, I=0.01",O5,Approximate,B26,,,"pyridine, 3,4-diamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5106,COc1nccc(N)c1N,"InChI=1S/C6H9N3O/c1-10-6-5(8)4(7)2-3-9-6/h2-3H,8H2,1H3,(H2,7,9)",pKaH2,1.06,20,"C=2x10-5M, in aq. Hcl solution, Ho scale",O6,Approximate,B26,,,"pyridine, 3,4-diamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl +perrin_supp5107,Brc1cncc(Br)c1,InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H,pKaH1,0.82,25,,"O1, R4",Approximate,F5,,,"pyridine, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5108,O=c1[nH]cc(Br)cc1Br,"InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)",pKaH1,-2.45,20,In aq.H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dibromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 +perrin_supp5108,O=c1[nH]cc(Br)cc1Br,"InChI=1S/C5H3Br2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)",pKa1,8.43,20,In aq.H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 3,5-dibromo-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,aq.H2SO4 +perrin_supp5109,COc1ncc(Br)cc1Br,"InChI=1S/C6H5Br2NO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3",pKaH1,-1.5,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dibromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp5110,CC(C)(C)c1cccc(C(C)(C)C)n1,"InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3",pKaH1,5.02,24,Solution contained 2% methanol,O5,Uncertain,M3,,,"pyridine, 2,6-di-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,2% methanol +perrin_supp5111,CC(C)(C)c1ccc(S(=O)(=O)O)c(C(C)(C)C)n1,"InChI=1S/C13H21NO3S/c1-12(2,3)10-8-7-9(18(15,16)17)11(14-10)13(4,5)6/h7-8H,1-6H3,(H,15,16,17)",pKaH1,4.12,25,,O5,Approximate,E24,,,"pyridine, 2,6-di-t-butyl-3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5112,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.43,,,,,L9,,,"pyridine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5112,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,5.06,,,,,L9,,,"pyridine, 2,3-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5113,O=C(O)c1ccnc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,2.17,25,,E3bg,Approximate,O5,,,"pyridine, 2,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5113,O=C(O)c1ccnc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa2,5.17,25,,E3bg,Approximate,O5,,,"pyridine, 2,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5115,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.16,30,“Mixed” constants,E3bg,Approximate,T17,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5115,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.76,30,“Mixed” constants,E3bg,Approximate,T17,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5115,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.1,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5115,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.68,20,I=0.1(NaNO3),E3bg,Approximate,A33,,,"pyridine, 2,6-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5116,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,2.63,,,,,L9,,,"pyridine, 3,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5116,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa2,5.07,,,,,L9,,,"pyridine, 3,4-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5117,O=C(O)c1cncc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)",pKaH1,1.1,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5117,O=C(O)c1cncc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)",pKa1,2.72,25,,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), +perrin_supp5117,O=C(O)c1cncc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)",pKa2,4.62,25,,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), +perrin_supp5118,O=C(O)c1cc(Cl)cc(C(=O)O)n1,"InChI=1S/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H,10,11)(H,12,13)",pKaH1,1.7,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5118,O=C(O)c1cc(Cl)cc(C(=O)O)n1,"InChI=1S/C7H4ClNO4/c8-3-1-4(6(10)11)9-5(2-3)7(12)13/h1-2H,(H,10,11)(H,12,13)",pKa1,3.75,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5119,Cc1nc(C)c(C(=O)O)cc1C(=O)O,"InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)",pKaH1,1.72,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5119,Cc1nc(C)c(C(=O)O)cc1C(=O)O,"InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)",pKa1,2.81,25,,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), +perrin_supp5119,Cc1nc(C)c(C(=O)O)cc1C(=O)O,"InChI=1S/C9H9NO4/c1-4-6(8(11)12)3-7(9(13)14)5(2)10-4/h3H,1-2H3,(H,11,12)(H,13,14)",pKa2,6.16,25,,E3bg,Approximate,O5,,,"pyridine, 3,5-dicarboxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), +perrin_supp5120,CN(C)c1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C9H10N2O4/c1-11(2)5-3-6(8(12)13)10-7(4-5)9(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)",pKaH1,1.5,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5120,CN(C)c1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C9H10N2O4/c1-11(2)5-3-6(8(12)13)10-7(4-5)9(14)15/h3-4H,1-2H3,(H,12,13)(H,14,15)",pKa1,9.77,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5121,O=C(O)c1cc(O)cc(C(=O)O)n1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa1,1.9,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5121,O=C(O)c1cc(O)cc(C(=O)O)n1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa2,3.18,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5121,O=C(O)c1cc(O)cc(C(=O)O)n1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa3,10.85,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5122,CNc1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C8H8N2O4/c1-9-4-2-5(7(11)12)10-6(3-4)8(13)14/h2-3H,1H3,(H,9,10)(H,11,12)(H,13,14)",pKaH1,1.3,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5122,CNc1cc(C(=O)O)nc(C(=O)O)c1,"InChI=1S/C8H8N2O4/c1-9-4-2-5(7(11)12)10-6(3-4)8(13)14/h2-3H,1H3,(H,9,10)(H,11,12)(H,13,14)",pKa1,9.68,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5123,O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1,"InChI=1S/C13H10N2O4/c16-12(17)10-6-9(7-11(15-10)13(18)19)14-8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)(H,18,19)",pKaH1,1.4,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5123,O=C(O)c1cc(Nc2ccccc2)cc(C(=O)O)n1,"InChI=1S/C13H10N2O4/c16-12(17)10-6-9(7-11(15-10)13(18)19)14-8-4-2-1-3-5-8/h1-7H,(H,14,15)(H,16,17)(H,18,19)",pKa1,8.65,22,"C=0.001M, I=0.1(NaClO4)",E3bg,Uncertain,B54,,,"pyridine, 2,6-dicarboxy-4-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5125,Clc1cccnc1Cl,InChI=1S/C5H3Cl2N/c6-4-2-1-3-8-5(4)7/h1-3H,pKaH1,-0.85,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5126,Clc1cccc(Cl)n1,InChI=1S/C5H3Cl2N/c6-4-2-1-3-5(7)8-4/h1-3H,pKaH1,-2.86,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5127,Clc1cncc(Cl)c1,InChI=1S/C5H3Cl2N/c6-4-1-5(7)3-8-2-4/h1-3H,pKaH1,0.67,25,,"O1, R4",Approximate,F5,,,"pyridine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5127,Clc1cncc(Cl)c1,InChI=1S/C5H3Cl2N/c6-4-1-5(7)3-8-2-4/h1-3H,pKaH1,0.75,not_stated,,O6,Uncertain,J8,,,"pyridine, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5128,Cn1cc(Cl)cc(Cl)c1=N,"InChI=1S/C6H6Cl2N2/c1-10-3-4(7)2-5(8)6(10)9/h2-3,9H,1H3",pKaH1,10.14,20,,O5,Approximate,B88,,,"pyridine, 3,5-dichloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5129,Cn1cc(Cl)c(=O)c(Cl)c1,"InChI=1S/C6H5Cl2NO/c1-9-2-4(7)6(10)5(8)3-9/h2-3H,1H3",pKaH1,-1.22,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,5-dichloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5130,O=c1[nH]cc(Cl)cc1Cl,"InChI=1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)",pKaH1,-2.4,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dichloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5130,O=c1[nH]cc(Cl)cc1Cl,"InChI=1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)",pKa1,8.48,20,In aq. H2SO4 solutions,E3bg,Uncertain,S45,,,"pyridine, 3,5-dichloro-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5131,O=c1c(Cl)c[nH]cc1Cl,"InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)",pKaH1,-1.07,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,5-dichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5131,O=c1c(Cl)c[nH]cc1Cl,"InChI=1S/C5H3Cl2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)",pKa1,7.68,20,In aq. H2SO4 solutions,O5,Approximate,K14,,,"pyridine, 3,5-dichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5132,Oc1cc(Cl)nc(Cl)c1,"InChI=1S/C5H3Cl2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9)",pKaH1,-1.15,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,6-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5132,Oc1cc(Cl)nc(Cl)c1,"InChI=1S/C5H3Cl2NO/c6-4-1-3(9)2-5(7)8-4/h1-2H,(H,8,9)",pKa1,5.9,20,In aq. H2SO4 solutions,O5,Approximate,K14,,,"pyridine, 2,6-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5133,COc1cc(Cl)nc(Cl)c1,"InChI=1S/C6H5Cl2NO/c1-10-4-2-5(7)9-6(8)3-4/h2-3H,1H3",pKaH1,-1.36,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,6-dichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp5134,COc1ncc(Cl)cc1Cl,"InChI=1S/C6H5Cl2NO/c1-10-6-5(8)2-4(7)3-9-6/h2-3H,1H3",pKaH1,-1.4,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 3,5-dichloro-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp5135,COc1c(Cl)cncc1Cl,"InChI=1S/C6H5Cl2NO/c1-10-6-4(7)2-9-3-5(6)8/h2-3H,1H3",pKaH1,1.14,20,In aq. H2SO4 solutions,O6,Approximate,K14,,,"pyridine, 3,5-dichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp5136,CNc1ncc(Cl)cc1Cl,"InChI=1S/C6H6Cl2N2/c1-9-6-5(8)2-4(7)3-10-6/h2-3H,1H3,(H,9,10)",pKaH1,3.01,20,,O5,Approximate,B88,,,"pyridine, 3,5-dichloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5137,N#Cc1cncc(C#N)c1,"InChI=1S/C7H3N3/c8-2-6-1-7(3-9)5-10-4-6/h1,4-5H",pKaH1,1.31,25,,E3bg,Uncertain,O5,,,"pyridine, 3,5-dicyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5138,CCOC(=O)c1cc(C(=O)OCC)c(C)nc1C,"InChI=1S/C13H17NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h7H,5-6H2,1-4H3",pKaH1,2.96,25,Extrapolation from results in methanol-water mixtures,E3bg,Uncertain,O5,,,"pyridine, 3,5-diethoxycarbonyl-2-6-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, methanol-water +perrin_supp5139,CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1C,"InChI=1S/C14H19NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h6-7H2,1-5H3",pKaH1,3.08,25,Extrapolation from results in methanol-water mixtures,E3bg,Uncertain,O5,,,"pyridine, 3,5-diethoxycarbonyl-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, methanol-water +perrin_supp5140,O=Cc1cccc(C=O)n1,InChI=1S/C7H5NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-5H,pKaH1,1.94,,No details,O,Uncertain,T20,,,"pyridine, 2,6-diformyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5141,COC(=O)c1ccc(=O)n(C)c1C(=O)OC,"InChI=1S/C10H11NO5/c1-11-7(12)5-4-6(9(13)15-2)8(11)10(14)16-3/h4-5H,1-3H3",pKaH1,-2.27,20,"C=10-4M, Ho scale, in aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 1,2-dihydro-5,6-di(methoxycarbonyl)-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5142,O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-],"InChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9)",pKaH1,-5.27,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 1,4-dihydro-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5142,O=c1c([N+](=O)[O-])c[nH]cc1[N+](=O)[O-],"InChI=1S/C5H3N3O5/c9-5-3(7(10)11)1-6-2-4(5)8(12)13/h1-2H,(H,6,9)",pKa1,4.56,20,"I=0.001, acetate buffers",O5,Approximate,G22,,,"pyridine, 1,4-dihydro-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5143,Cn1c(O)cccc1=O,"InChI=1S/C6H7NO2/c1-7-5(8)3-2-4-6(7)9/h2-4,8H,1H3",pKaH1,0.61,not_stated,"C=10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5143,Cn1c(O)cccc1=O,"InChI=1S/C6H7NO2/c1-7-5(8)3-2-4-6(7)9/h2-4,8H,1H3",pKa1,4.62,not_stated,C=10-4M,O5,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-hydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5144,Cc1ccn(C)c(=N)c1,"InChI=1S/C7H10N2/c1-6-3-4-9(2)7(8)5-6/h3-5,8H,1-2H3",pKaH1,13.9,20,Erroneously described as pyrimidines in original publication,O7,Uncertain,B96,,,"pyridine, 1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5145,Cc1cccc(=N)n1C,"InChI=1S/C7H10N2/c1-6-4-3-5-7(8)9(6)2/h3-5,8H,1-2H3",pKaH1,13.7,20,Erroneously described as pyrimidines in original publication,O6,Uncertain,B96,,,"pyridine, 1,2-dihydro-2-imino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5146,Cn1ccccc1=N,"InChI=1S/C6H8N2/c1-8-5-3-2-4-6(8)7/h2-5,7H,1H3",pKaH1,13.25,20,,O7,Approximate,B88,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5147,Cn1cccc([N+](=O)[O-])c1=N,"InChI=1S/C6H7N3O2/c1-8-4-2-3-5(6(8)7)9(10)11/h2-4,7H,1H3",pKaH1,9,20,,O5,Uncertain,B88,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5148,Cn1cc([N+](=O)[O-])ccc1=N,"InChI=1S/C6H7N3O2/c1-8-4-5(9(10)11)2-3-6(8)7/h2-4,7H,1H3",pKaH1,9.3,20,,O5,Uncertain,B88,,,"pyridine, 1,2-dihydro-2-imino-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5149,O=c1ccc(I)c[nH]1,"InChI=1S/C5H4INO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKaH1,0,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-5-iodo-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5149,O=c1ccc(I)c[nH]1,"InChI=1S/C5H4INO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)",pKa1,9.93,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 1,2-dihydro-5-iodo-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5150,COc1cccc(=O)n1C,"InChI=1S/C7H9NO2/c1-8-6(9)4-3-5-7(8)10-2/h3-5H,1-2H3",pKaH1,0.91,not_stated,"C=9x10-5M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-methoxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5151,COc1cccc(=O)[nH]1,"InChI=1S/C6H7NO2/c1-9-6-4-2-3-5(8)7-6/h2-4H,1H3,(H,7,8)",pKaH1,1.14,not_stated,"C=1.4x10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5151,COc1cccc(=O)[nH]1,"InChI=1S/C6H7NO2/c1-9-6-4-2-3-5(8)7-6/h2-4H,1H3,(H,7,8)",pKa1,9.47,not_stated,"C=1.4x10-4M, in aq. H2SO4 solutions",E3bg,Uncertain,K12,,,"pyridine, 1,2-dihydro-6-methoxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5152,CSCc1ccc(=O)n(C)c1CSC,"InChI=1S/C10H15NOS2/c1-11-9(7-14-3)8(6-13-2)4-5-10(11)12/h4-5H,6-7H2,1-3H3",pKaH1,0.24,20,"C=10-4M, Ho scale, in aq. H2SO4 solutions",O6,Approximate,S45b,,,"pyridine, 1,6-dihydro-1-methyl-2,3-di(methylthiomethyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5153,Cn1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1,"InChI=1S/C6H5N3O5/c1-7-2-4(8(11)12)6(10)5(3-7)9(13)14/h2-3H,1H3",pKaH1,-5.25,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 1,4-dihydro-1-methyl-3,5-dinitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5154,Cn1ccc(=O)c([N+](=O)[O-])c1,"InChI=1S/C6H6N2O3/c1-7-3-2-6(9)5(4-7)8(10)11/h2-4H,1H3",pKaH1,-0.8,not_stated,"C=1.5x10-5M, in aq.H2SO4 solutions",O6,Uncertain,J12,,,"pyridine, 1,4-dihydro-1-methyl-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 +perrin_supp5155,Cc1ccc[nH]c1=O,"InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)",pKaH1,0.2,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5155,Cc1ccc[nH]c1=O,"InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)",pKa1,12.59,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5156,Cc1cc[nH]c(=O)c1,"InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)",pKaH1,1.14,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-4-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5156,Cc1cc[nH]c(=O)c1,"InChI=1S/C6H7NO/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)",pKa1,12.23,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-4-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5157,Cc1ccc(=O)[nH]c1,"InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)",pKaH1,1.12,20,In aq. H2SO4 solutions,O6,Approximate,B42,,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5157,Cc1ccc(=O)[nH]c1,"InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)",pKaH1,1.13,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5157,Cc1ccc(=O)[nH]c1,"InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8)",pKa1,12.01,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5158,Cc1cccc(=O)[nH]1,"InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8)",pKaH1,1.12,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5158,Cc1cccc(=O)[nH]1,"InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8)",pKa1,12.45,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5159,CN1C=CC=CC1CS(=O)(=O)c1ccccc1,"InChI=1S/C13H15NO2S/c1-14-10-6-5-7-12(14)11-17(15,16)13-8-3-2-4-9-13/h2-10,12H,11H2,1H3",pKaH1,10.45,,pK of anhydro-base,O5,Uncertain,G17,,,"pyridine, 1,2-dihydro-1-methyl-2-phenylsulphonylmethenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5160,O=S(=O)(CC1C=CNC=C1)c1ccccc1,"InChI=1S/C12H13NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9,11,13H,10H2",pKaH1,11.37,,pK of anhydro-base,O5,Uncertain,G17,,,"pyridine, 1,4-dihydro-1-methyl-4-phenylsulphonylmethenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5161,O=c1[nH]cccc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)",pKaH1,-4,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 1,2-dihydro-3-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5161,O=c1[nH]cccc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-4(7(9)10)2-1-3-6-5/h1-3H,(H,6,8)",pKa1,8.52,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 1,2-dihydro-3-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5162,O=c1ccc([N+](=O)[O-])c[nH]1,"InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)",pKaH1,-2.45,20,In aq. H2SO4 solutions,O6,Uncertain,S45,,,"pyridine, 1,2-dihydro-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5162,O=c1ccc([N+](=O)[O-])c[nH]1,"InChI=1S/C5H4N2O3/c8-5-2-1-4(3-6-5)7(9)10/h1-3H,(H,6,8)",pKa1,7.97,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 1,2-dihydro-5-nitro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5163,O=c1cc[nH]cc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)",pKaH1,-0.82,not_stated,C=2x10-5M in aq. H2SO4 solutions,O6,Uncertain,J12,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5163,O=c1cc[nH]cc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)",pKa1,7.49,not_stated,C=0.012M,E3bg,Uncertain,J12,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5163,O=c1cc[nH]cc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)",pKaH1,-0.7,20,"C=5x10-5M, in aq. H2SO4 solutions",O6,Uncertain,B15,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5163,O=c1cc[nH]cc1[N+](=O)[O-],"InChI=1S/C5H4N2O3/c8-5-1-2-6-3-4(5)7(9)10/h1-3H,(H,6,8)",pKa1,7.65,20,C=5x10-5M,E3bg,Approximate,B15,,,"pyridine, 1,4-dihydro-3-nitro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5164,O=c1cccc[nH]1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKaH1,0.77,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5164,O=c1cccc[nH]1,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",pKa1,11.7,20,In aq. H2SO4 solutions,O7,Approximate,S45,,,"pyridine, 1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5165,Oc1cccnc1O,"InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)",pKaH1,0.22,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5165,Oc1cccnc1O,"InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)",pKa1,9,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 2,3-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKaH1,1,20,In aq. H2SO4 solutions,O6,Approximate,S45,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKa1,4.52,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKa2,~15,20,In aq. H2SO4 solutions,E3bg,Approximate,S45,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKaH1,1.19,not stated,"C=1.3x10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5166,Oc1cccc(O)n1,"InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)",pKa1,4.19,not stated,C=0.01M,E3bg,Uncertain,K12,,,"pyridine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5167,COc1ccc(CO)c(CO)n1,"InChI=1S/C8H11NO3/c1-12-8-3-2-6(4-10)7(5-11)9-8/h2-3,10-11H,4-5H2,1H3",pKaH1,2.98,20,"C=10-4M, I=0.01",O6,Approximate,S45b,,,"pyridine, 2,3-di(hydroxymethyl)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5168,Cc1cccc(C(O)C(O)c2cccc(C)n2)n1,"InChI=1S/C14H16N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8,13-14,17-18H,1-2H3",pKaH1(threo),5.29,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-(6-methyl)pyridyl)]ethyl-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5168,Cc1cccc(C(O)C(O)c2cccc(C)n2)n1,"InChI=1S/C14H16N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8,13-14,17-18H,1-2H3",pKaH2(threo),3.57,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-(6-methyl)pyridyl)]ethyl-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5169,OC(c1ccccn1)C(O)c1ccccn1,"InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H",pKaH1(threo),5.18,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5169,OC(c1ccccn1)C(O)c1ccccn1,"InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H",pKaH2(threo),4.23,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5169,OC(c1ccccn1)C(O)c1ccccn1,"InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H",pKaH1(erythro),5.15,25,erythro isomer,E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), +perrin_supp5169,OC(c1ccccn1)C(O)c1ccccn1,"InChI=1S/C12H12N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8,11-12,15-16H",pKaH2(erythro),4.12,25,erythro isomer,E3bg,Approximate,T24,,,"pyridine, 2-[1,2-dihydroxy-2-(2-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), +perrin_supp5170,OC(c1ccncc1)C(O)c1ccncc1,"InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H",pKaH1(threo),5.17,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5170,OC(c1ccncc1)C(O)c1ccncc1,"InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H",pKaH2(threo),4.27,25,"I=0.033-0.386, threo-isomer",E3bg,Approximate,T24,,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5170,OC(c1ccncc1)C(O)c1ccncc1,"InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H",pKaH1(erythro),5.14,25,erythro isomer,E3bg,Approximate,T24,,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), +perrin_supp5170,OC(c1ccncc1)C(O)c1ccncc1,"InChI=1S/C12H12N2O2/c15-11(9-1-5-13-6-2-9)12(16)10-3-7-14-8-4-10/h1-8,11-12,15-16H",pKaH2(erythro),4.02,25,erythro isomer,E3bg,Approximate,T24,,,"pyridine, 4-[1,2-dihydroxy-2-(4-pyridyl)]ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), +perrin_supp5171,COc1cccc(OC)n1,"InChI=1S/C7H9NO2/c1-9-6-4-3-5-7(8-6)10-2/h3-5H,1-2H3",pKaH1,1.6,not stated,"C=7x10-5M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 2,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5172,COC(=O)c1cccnc1C(=O)OC,"InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3",pKaH1,-0.15,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 2,3-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5173,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.7,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5173,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.5,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5173,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.26,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5173,Cc1cccnc1C,"InChI=1S/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3",pKaH1,6.12,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5174,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.85,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5174,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.64,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5174,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.45,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5174,Cc1ccnc(C)c1,"InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3",pKaH1,6.29,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5175,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.55,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5175,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.33,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5175,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,6.13,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5175,Cc1ccc(C)nc1,"InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3",pKaH1,5.95,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5176,Cc1cccc(C)n1,"InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3",pKaH1,6.64,25,,E3bg,Approximate,O5,,,"pyridine, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.48,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.57,20,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.48,30,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.19,40,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5177,Cc1ccncc1C,"InChI=1S/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3",pKaH1,6.01,50,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.14,25,I=0.005 - 0.025,"O1,R4",Approximate,F5,,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,6.19,20,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,5.99,30,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,5.82,40,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5178,Cc1cncc(C)c1,"InChI=1S/C7H9N/c1-6-3-7(2)5-8-4-6/h3-5H,1-2H3",pKaH1,5.7,50,"I=0.001(KCl),C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5179,CN(C)c1ccccn1,"InChI=1S/C7H10N2/c1-9(2)7-5-3-4-6-8-7/h3-6H,1-2H3",pKaH1,6.99,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5179,CN(C)c1ccccn1,"InChI=1S/C7H10N2/c1-9(2)7-5-3-4-6-8-7/h3-6H,1-2H3",pKaH1,6.98,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyridine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5180,CN(C)c1cccnc1,"InChI=1S/C7H10N2/c1-9(2)7-4-3-5-8-6-7/h3-6H,1-2H3",pKaH1,6.45,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyridine, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5180,CN(C)c1cccnc1,"InChI=1S/C7H10N2/c1-9(2)7-4-3-5-8-6-7/h3-6H,1-2H3",pKaH1,6.46,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyridine, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5181,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,9.61,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5181,CN(C)c1ccncc1,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",pKaH1,9.6,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyridine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5182,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH1,8.9,25,Insufficient details,O,Uncertain,D17a,,,"pyridine, 2-[(2-dimethylaminoethyl) (p-methoxybenzyl) amino]-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,Room, +perrin_supp5182,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",pKaH2,4,25,Insufficient details,O,Uncertain,D17a,,,"pyridine, 2-[(2-dimethylaminoethyl) (p-methoxybenzyl) amino]-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,Room, +perrin_supp5183,CCN(CC)Cc1ccccn1,"InChI=1S/C10H16N2/c1-3-12(4-2)9-10-7-5-6-8-11-10/h5-8H,3-4,9H2,1-2H3",pKaH1,8.74,25,"C=2.5x10 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 2-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5184,CCN(CC)Cc1cccnc1,"InChI=1S/C10H16N2/c1-3-12(4-2)9-10-6-5-7-11-8-10/h5-8H,3-4,9H2,1-2H3",pKaH1,8.55,25,"C=2.5x10 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 3-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5185,CCN(CC)Cc1ccncc1,"InChI=1S/C10H16N2/c1-3-12(4-2)9-10-5-7-11-8-6-10/h5-8H,3-4,9H2,1-2H3",pKaH1,8.18,25,"C=2.5x10 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 4-diethylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5186,Cc1ccc([N+](=O)[O-])c(C)n1,"InChI=1S/C7H8N2O2/c1-5-3-4-7(9(10)11)6(2)8-5/h3-4H,1-2H3",pKaH1,-3.86,,No details,O,Uncertain,J9,,,"pyridine, 2,6-dimethyl-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5187,Cc1cncc(C)c1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-3-8-4-6(2)7(5)9(10)11/h3-4H,1-2H3",pKaH1,2.63,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5187,Cc1cncc(C)c1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-3-8-4-6(2)7(5)9(10)11/h3-4H,1-2H3",pKaH1,2.51,20,,E3bg,Approximate,E21,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5187,Cc1cncc(C)c1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-5-3-8-4-6(2)7(5)9(10)11/h3-4H,1-2H3",pKaH1,2.42,35,,E3bg,Approximate,E21,Thermodynamic quantities are calculated from the results,,"pyridine, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5188,Cc1ccc(S(=O)(=O)O)c(C)n1,"InChI=1S/C7H9NO3S/c1-5-3-4-7(6(2)8-5)12(9,10)11/h3-4H,1-2H3,(H,9,10,11)",pKaH1,4.89,25,,O5,Approximate,E24,,,"pyridine, 2,6-dimethyl-3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5189,Cc1cc(S(=O)(=O)O)cc(C)n1,"InChI=1S/C7H9NO3S/c1-5-3-7(12(9,10)11)4-6(2)8-5/h3-4H,1-2H3,(H,9,10,11)",pKaH1,5.09,25,,O5,Approximate,E24,,,"pyridine, 2,6-dimethyl-4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5190,CCCN(CCC)Cc1ccccn1,"InChI=1S/C12H20N2/c1-3-9-14(10-4-2)11-12-7-5-6-8-13-12/h5-8H,3-4,9-11H2,1-2H3",pKaH1,8.77,25,"C=2.5x10-3 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 2-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5191,CCCN(CCC)Cc1cccnc1,"InChI=1S/C12H20N2/c1-3-8-14(9-4-2)11-12-6-5-7-13-10-12/h5-7,10H,3-4,8-9,11H2,1-2H3",pKaH1,8.58,25,"C=2.5x10-3 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 3-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5192,CCCN(CCC)Cc1ccncc1,"InChI=1S/C12H20N2/c1-3-9-14(10-4-2)11-12-5-7-13-8-6-12/h5-8H,3-4,9-11H2,1-2H3",pKaH1,8.16,25,"C=2.5x10-3 M, as hydrobromide",E3bg,Approximate,B29a,,,"pyridine, 4-di(n-propyl)aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH1,4.68,13.2,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH2,3.46,13.2,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH1,4.66,25,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5193,c1ccc(-c2cccc(-c3ccccn3)n2)nc1,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,pKaH2,3.27,25,"I=0.01(K1), 0.001(K2). ""mixed"" constants",O5,Uncertain,O1a,,,"pyridine, 2,6-di(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5194,CCOC(=O)CNc1ncccc1[N+](=O)[O-],"InChI=1S/C9H11N3O4/c1-2-16-8(13)6-11-9-7(12(14)15)4-3-5-10-9/h3-5H,2,6H2,1H3,(H,10,11)",pKaH1,0.53,20,C=10-4M,O6,Approximate,B15,,,"pyridine, 2-ethoxycarbonylmethylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5195,CCOc1ccncc1[N+](=O)[O-],"InChI=1S/C7H8N2O3/c1-2-12-7-3-4-8-5-6(7)9(10)11/h3-5H,2H2,1H3",pKaH1,2.67,20,C=1.3x10-4M,O5,Approximate,B15,,,"pyridine, 4-ethoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5196,CCc1ccncc1,"InChI=1S/C7H9N/c1-2-7-3-5-8-6-4-7/h3-6H,2H2,1H3",pKaH1,6.03,25,I=0.005-0.02501,R4,Approximate,F5,,,"pyridine, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5197,CCc1cnccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-2-6-5-8-4-3-7(6)9(10)11/h3-5H,2H2,1H3",pKaH1,2.28,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5197,CCc1cnccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-2-6-5-8-4-3-7(6)9(10)11/h3-5H,2H2,1H3",pKaH1,2.19,20,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5197,CCc1cnccc1[N+](=O)[O-],"InChI=1S/C7H8N2O2/c1-2-6-5-8-4-3-7(6)9(10)11/h3-5H,2H2,1H3",pKaH1,2.13,35,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 3-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5198,CCC1=CCNCC1,"InChI=1S/C7H13N/c1-2-7-3-5-8-6-4-7/h3,8H,2,4-6H2,1H3",pKaH1,9.51,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 4-ethyl-1,2,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5199,CCC1=CCC(C)NC1,"InChI=1S/C8H15N/c1-3-8-5-4-7(2)9-6-8/h5,7,9H,3-4,6H2,1-2H3",pKaH1,10.2,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 3-ethyl-1,2,5,6-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5200,CCC1=C(C)CNCC1,"InChI=1S/C8H15N/c1-3-8-4-5-9-6-7(8)2/h9H,3-6H2,1-2H3",pKaH1,10.35,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 4-ethyl-1,2,5,6-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5201,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.77,25,"C=0.01M, I=0.01-0.15",E3bg,Approximate,L6,, Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5201,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.85,25,"I=0.126(NaCl), ""mixed"" constant",Polarog.,Approximate,L6,, Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5201,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.88,,No details,E,Uncertain,T20,, Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5201,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.93,,No details,O,Uncertain,T20,, Other measurements: C1,"pyridine, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5202,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.7,25,"C=0.01M, I=0.01-0.15",E3bg,Approximate,L6,, Other measurements: C1,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5202,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.73,25,"I=0.126(NaCl), ""mixed"" constant",Polarog.,Approximate,L6,, Other measurements: C1,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5202,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKaH1,3.75,,No details,E,Uncertain,T20,, Other measurements: C1,"pyridine, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.55,,No details,E,Uncertain,T20,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.58,,No details,O,Uncertain,T20,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.5,25,"C=0.01M, I=0.01-0.15",E3bg,Approximate,L6,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.6,25,"I=.132(NaCl), ""mixed"" constant",Polarog.,Approximate,L6,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5203,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKaH1,4.52,25,I=0.02-0.1001,R4,Approximate,F5,, Other measurements: C1,"pyridine, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5205,COC(=O)c1ccc(O)nc1C(=O)OC,"InChI=1S/C9H9NO5/c1-14-8(12)5-3-4-6(11)10-7(5)9(13)15-2/h3-4H,1-2H3,(H,10,11)",pKaH1,-1.53,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 2-hydroxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5205,COC(=O)c1ccc(O)nc1C(=O)OC,"InChI=1S/C9H9NO5/c1-14-8(12)5-3-4-6(11)10-7(5)9(13)15-2/h3-4H,1-2H3,(H,10,11)",pKa1,6.91,20,"C=10-4M, I=0.01",O5,Approximate,S45c,,,"pyridine, 2-hydroxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5206,COC(=O)c1cc(O)cc(C(=O)OC)n1,"InChI=1S/C9H9NO5/c1-14-8(12)6-3-5(11)4-7(10-6)9(13)15-2/h3-4H,1-2H3,(H,10,11)",pKaH1,0.5,20,In aq. H2SO4 solutions,O6,Approximate,G22,,,"pyridine, 4-hydroxy-2,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5206,COC(=O)c1cc(O)cc(C(=O)OC)n1,"InChI=1S/C9H9NO5/c1-14-8(12)6-3-5(11)4-7(10-6)9(13)15-2/h3-4H,1-2H3,(H,10,11)",pKa1,6.25,20,I=0.01 phosphate buffer,O5,Approximate,G22,,,"pyridine, 4-hydroxy-2,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5207,COCc1ccc(O)nc1COC,"InChI=1S/C9H13NO3/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)",pKaH1,0.55,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5207,COCc1ccc(O)nc1COC,"InChI=1S/C9H13NO3/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)",pKa1,11.06,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5208,CSCc1ccc(O)nc1CSC,"InChI=1S/C9H13NOS2/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)",pKaH1,0.76,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methylthiomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5208,CSCc1ccc(O)nc1CSC,"InChI=1S/C9H13NOS2/c1-12-5-7-3-4-9(11)10-8(7)6-13-2/h3-4H,5-6H2,1-2H3,(H,10,11)",pKa1,11.19,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-hydroxy-5,6-di(methylthiomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5209,CC(O)c1ccccn1,"InChI=1S/C7H9NO/c1-6(9)7-4-2-3-5-8-7/h2-6,9H,1H3",pKaH1,4.8,25,C=0.01M14,E3bg,Uncertain,L39,,,"pyridine, 2-(1-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5210,OCCc1ccccn1,"InChI=1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2",pKaH1,5.31,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5211,OCCc1ccncc1,"InChI=1S/C7H9NO/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2",pKaH1,5.6,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5212,OCCNCc1ccccn1,"InChI=1S/C8H12N2O/c11-6-5-9-7-8-3-1-2-4-10-8/h1-4,9,11H,5-7H2",pKaH1,7.94,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-hydroxyethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5212,OCCNCc1ccccn1,"InChI=1S/C8H12N2O/c11-6-5-9-7-8-3-1-2-4-10-8/h1-4,9,11H,5-7H2",pKaH2,3.15,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-hydroxyethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5213,Cc1cccc(C(C)O)n1,"InChI=1S/C8H11NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5,7,10H,1-2H3",pKaH1,5.2,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-(1-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5213,Cc1cccc(C(C)O)n1,"InChI=1S/C8H11NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5,7,10H,1-2H3",pKa1,14,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-(1-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5214,Cc1cccc(CCO)n1,"InChI=1S/C8H11NO/c1-7-3-2-4-8(9-7)5-6-10/h2-4,10H,5-6H2,1H3",pKaH1,6.1,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5215,COc1ncccc1O,"InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3",pKaH1,2.1,20,,O6,Approximate,S45,,,"pyridine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5215,COc1ncccc1O,"InChI=1S/C6H7NO2/c1-9-6-5(8)3-2-4-7-6/h2-4,8H,1H3",pKa1,8.65,20,,E3bg,Approximate,S45,,,"pyridine, 3-hydroxy-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5216,OCc1ccccn1,"InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKaH1,4.86,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5216,OCc1ccccn1,"InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKaH1,4.4,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5216,OCc1ccccn1,"InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKa1,14,25,C=0.01M,E3bg,Uncertain,L39,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5216,OCc1ccccn1,"InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKaH1,4.8,not_stated,C=0.01M,E,Uncertain,G37,,,"pyridine, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5217,OCc1cccnc1,"InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2",pKaH1,4.9,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5217,OCc1cccnc1,"InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2",pKaH1,4.95,not_stated,"C=0.01M, I=0.02-0.1(K2SO4)",E,Uncertain,G37,,,"pyridine, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5218,OCc1ccncc1,"InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2",pKaH1,5.33,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5218,OCc1ccncc1,"InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2",pKaH1,5.45,not_stated,"C=0.01M, I=0.02-0.1(K2SO4)",E,Uncertain,G37,,,"pyridine, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5219,Cc1cccc(CO)n1,"InChI=1S/C7H9NO/c1-6-3-2-4-7(5-9)8-6/h2-4,9H,5H2,1H3",pKaH1,5.43,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-hydroxymethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5220,OCCCc1ccccn1,"InChI=1S/C8H11NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6,10H,3,5,7H2",pKaH1,5.61,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 2-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5221,OCCCc1cccnc1,"InChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2",pKaH1,5.47,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 3-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5222,OCCCc1ccncc1,"InChI=1S/C8H11NO/c10-7-1-2-8-3-5-9-6-4-8/h3-6,10H,1-2,7H2",pKaH1,5.84,25,"C=0.01M, I=0.02-0.1(K2SO4)",E3ag,Approximate,T23,,,"pyridine, 4-(3-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5223,COc1ccc(I)cn1,"InChI=1S/C6H6INO/c1-9-6-3-2-5(7)4-8-6/h2-4H,1H3",pKaH1,1.51,20,,O6,Approximate,S45,,,"pyridine, 5-iodo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5224,CC(C)c1ccncc1,"InChI=1S/C8H11N/c1-7(2)8-3-5-9-6-4-8/h3-7H,1-2H3",pKaH1,6.04,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5225,CC(C)c1cnccc1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-6(2)7-5-9-4-3-8(7)10(11)12/h3-6H,1-2H3",pKaH1,2.29,5.4,,E3bg,Approximate,E21,,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5225,CC(C)c1cnccc1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-6(2)7-5-9-4-3-8(7)10(11)12/h3-6H,1-2H3",pKaH1,2.22,20,,E3bg,Approximate,E21,,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5225,CC(C)c1cnccc1[N+](=O)[O-],"InChI=1S/C8H10N2O2/c1-6(2)7-5-9-4-3-8(7)10(11)12/h3-6H,1-2H3",pKaH1,2.13,35,,E3bg,Approximate,E21,,,"pyridine, 3-isopropyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5226,O=[N+]([O-])c1cccnc1S,"InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)",pKaH1,-2.49,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B20,,,"pyridine, 2-mercapto-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5226,O=[N+]([O-])c1cccnc1S,"InChI=1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)",pKa1,6.9,20,"C=10-4M, I=0.01",O5,Approximate,B20,,,"pyridine, 2-mercapto-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5227,O=[N+]([O-])c1ccc(S)nc1,"InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)",pKaH1,-3,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B20,,,"pyridine, 2-mercapto-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5227,O=[N+]([O-])c1ccc(S)nc1,"InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)",pKa1,6.59,20,C=4x10-5M spectrophotometric titration,O5,Approximate,B20,,,"pyridine, 2-mercapto-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5228,COc1ccccn1,"InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,3.28,20,,E3bg,Uncertain,S45,,,"pyridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5229,COc1cccnc1,"InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,4.78,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5230,COc1ccncc1,"InChI=1S/C6H7NO/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.58,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5231,COC(=O)c1cc(OC)cc(C(=O)OC)n1,"InChI=1S/C10H11NO5/c1-14-6-4-7(9(12)15-2)11-8(5-6)10(13)16-3/h4-5H,1-3H3",pKaH1,0.18,20,In aq. H2SO4 solutions,O6,Approximate,G22,,,"pyridine, 4-methoxy-2,6-bis(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5232,COC(=O)c1cccnc1,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3",pKaH1,3.09,25,I=0.02-0.10,"O1, R4",Approximate,F5,,,"pyridine, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5233,COC(=O)c1ccncc1,"InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3",pKaH1,3.49,25,I=0.005-0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5234,COC(=O)c1ccc(OC)nc1C(=O)OC,"InChI=1S/C10H11NO5/c1-14-7-5-4-6(9(12)15-2)8(11-7)10(13)16-3/h4-5H,1-3H3",pKaH1,-2.27,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"pyridine, 2-methoxy-5,6-di(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5235,COCc1ccc(OC)nc1COC,"InChI=1S/C10H15NO3/c1-12-6-8-4-5-10(14-3)11-9(8)7-13-2/h4-5H,6-7H2,1-3H3",pKaH1,2.55,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-methoxy-5,6-di(methoxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5236,COc1ccc(C)c(C)n1,"InChI=1S/C8H11NO/c1-6-4-5-8(10-3)9-7(6)2/h4-5H,1-3H3",pKaH1,4.86,20,"C=10-4M, I=0.01",O6,Approximate,S45b,,,"pyridine, 2-methoxy-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5237,COc1ccc(CSC)c(CSC)n1,"InChI=1S/C10H15NOS2/c1-12-10-5-4-8(6-13-2)9(11-10)7-14-3/h4-5H,6-7H2,1-3H3",pKaH1,2.64,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"pyridine, 2-methoxy-5,6-di(methythiomethyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5238,COc1ccc(C)cn1,"InChI=1S/C7H9NO/c1-6-3-4-7(9-2)8-5-6/h3-5H,1-2H3",pKaH1,3.73,20,,E3bg,Approximate,S45,,,"pyridine, 2-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5239,COc1ccncc1[N+](=O)[O-],"InChI=1S/C6H6N2O3/c1-11-6-2-3-7-4-5(6)8(9)10/h2-4H,1H3",pKaH1,2.63,not_stated,C=0.015M,E3bg,Uncertain,J12,,,"pyridine, 4-methoxy-3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.995,20,,E3bg,Reliable,P38,,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.957,25,,E3bg,Reliable,P38,,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,6.06,25,"I=0.1,""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,6.05,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.87,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.69,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5240,Cc1ccccn1,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,5.57,50,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results,,"pyridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.751,20,Other measurements: K1,E3bg,Reliable,P38,, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.703,25,Other measurements: K1,E3bg,Reliable,P38,, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.617,30,Other measurements: K1,E3bg,Reliable,P38,, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.67,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.75,20,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.58,30,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.42,40,"I=0.001(KCl), C~10-4M",O5,Approximate,P16,Thermodynamic quantities are calculated from the results, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5241,Cc1cccnc1,"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3",pKaH1,5.31,50,,O5,Approximate,P16,Thermodynamic quantities are calculated from the results, Other measurements: K1,"pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.06,20,,E3bg,Reliable,P38,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.992,25,,E3bg,Reliable,P38,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.942,30,,E3bg,Reliable,P38,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.03,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,6.1,20,"I=0.001 (Kcl), C~10-4M",O5,Approximate,P16,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.92,30,"I=0.001 (Kcl), C~10-4M",O5,Approximate,P16,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5242,Cc1ccncc1,"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,5.74,40,"I=0.001 (Kcl), C~10-4M",O5,Approximate,P16,,,"pyridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5243,CNc1ncccc1[N+](=O)[O-],"InChI=1S/C6H7N3O2/c1-7-6-5(9(10)11)3-2-4-8-6/h2-4H,1H3,(H,7,8)",pKaH1,2.41,20,,O5,Approximate,B88,,,"pyridine, 2-methylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5244,CNc1ccc([N+](=O)[O-])cn1,"InChI=1S/C6H7N3O2/c1-7-6-3-2-5(4-8-6)9(10)11/h2-4H,1H3,(H,7,8)",pKaH1,2.74,20,,O5,Approximate,B88,,,"pyridine, 2-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5245,CNc1ccncc1[N+](=O)[O-],"InChI=1S/C6H7N3O2/c1-7-5-2-3-8-4-6(5)9(10)11/h2-4H,1H3,(H,7,8)",pKaH1,5.19,20,C=4x10-5M,O5,Approximate,B15,,,"pyridine, 4-methylamino-3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5246,Cc1cccnc1N[N+](=O)[O-],"InChI=1S/C6H7N3O2/c1-5-3-2-4-7-6(5)8-9(10)11/h2-4H,1H3,(H,7,8)",pKaH1,-0.89,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 3-methyl-2-nitramino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5246,Cc1cccnc1N[N+](=O)[O-],"InChI=1S/C6H7N3O2/c1-5-3-2-4-7-6(5)8-9(10)11/h2-4H,1H3,(H,7,8)",pKa1,5.9,20,In aq. H2SO4 solutions,O5,Approximate,B70,,,"pyridine, 3-methyl-2-nitramino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5248,Cc1cc([N+](=O)[O-])cnc1N[N+](=O)[O-],"InChI=1S/C6H6N4O4/c1-4-2-5(9(11)12)3-7-6(4)8-10(13)14/h2-3H,1H3,(H,7,8)",pKaH1,-3.45,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"pyridine, 3-methyl-2-nitramino-5-nitro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5248,Cc1cc([N+](=O)[O-])cnc1N[N+](=O)[O-],"InChI=1S/C6H6N4O4/c1-4-2-5(9(11)12)3-7-6(4)8-10(13)14/h2-3H,1H3,(H,7,8)",pKa1,3.59,20,In aq. H2SO4 solutions,O5,Approximate,B70,,,"pyridine, 3-methyl-2-nitramino-5-nitro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5249,Cc1cnccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3",pKaH1,2.29,5.4,Thermodynamic quantities are derived from the result,E3bg,Approximate,E21,,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5249,Cc1cnccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3",pKaH1,2.23,20,Thermodynamic quantities are derived from the result,E3bg,Approximate,E21,,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5249,Cc1cnccc1[N+](=O)[O-],"InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3",pKaH1,2.14,35,Thermodynamic quantities are derived from the result,E3bg,Approximate,E21,,,"pyridine, 3-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5250,CS(=O)c1ccccn1,"InChI=1S/C6H7NOS/c1-9(8)6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,-0.16,20,"C=10-4M, Ho scale",O6,Uncertain,B23,,,"pyridine, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5251,CS(=O)c1ccncc1,"InChI=1S/C6H7NOS/c1-9(8)6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,2.94,20,"C=10-4M, I=0.01",O5,Approximate,B23,,,"pyridine, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5252,CS(=O)(=O)c1ccccn1,"InChI=1S/C6H7NO2S/c1-10(8,9)6-4-2-3-5-7-6/h2-5H,1H3",pKaH1,-1.5,20,"C=3x10-5M, Ho scale",O6,Uncertain,B21,,,"pyridine, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5253,CS(=O)(=O)c1ccncc1,"InChI=1S/C6H7NO2S/c1-10(8,9)6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,1.62,20,"C=3x10-5M, aq. HCl solutions, Ho scale",O6,Approximate,B21,,,"pyridine, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5254,CSc1ccncc1,"InChI=1S/C6H7NS/c1-8-6-2-4-7-5-3-6/h2-5H,1H3",pKaH1,1.98,20,"In aq. HCl solutions, spectrophotometric titration",O5,Approximate,B20,,,"pyridine, 4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5255,CSCc1ccccn1,"InChI=1S/C7H9NS/c1-9-6-7-4-2-3-5-8-7/h2-5H,6H2,1H3",pKaH1,4.61,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-methylthiomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5255,CSCc1ccccn1,"InChI=1S/C7H9NS/c1-9-6-7-4-2-3-5-8-7/h2-5H,6H2,1H3",pKaH1,4.67,25,"I=0.1, ""mixed"" constant",O5,Approximate,K1,,,"pyridine, 2-methylthiomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5256,CSc1ccc([N+](=O)[O-])cn1,"InChI=1S/C6H6N2O2S/c1-11-6-3-2-5(4-7-6)8(9)10/h2-4H,1H3",pKaH1,-0.29,20,"C=3x10-5M. - Ho scale, aq. HCl solutions",O6,Uncertain,B20,,,"pyridine, 2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5257,O=[N+]([O-])c1cccnc1,InChI=1S/C5H4N2O2/c8-7(9)5-2-1-3-6-4-5/h1-4H,pKaH1,1.18,25,,"O1, R4",Approximate,F5,,,"pyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5258,O=[N+]([O-])c1ccncc1,InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H,pKaH1,1.65,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5258,O=[N+]([O-])c1ccncc1,InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H,pKaH1,1.61,20,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5258,O=[N+]([O-])c1ccncc1,InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H,pKaH1,1.57,35,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5258,O=[N+]([O-])c1ccncc1,InChI=1S/C5H4N2O2/c8-7(9)5-1-3-6-4-2-5/h1-4H,pKaH1,1.39,25,,"O1, R4",Approximate,F5,,,"pyridine, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5261,Brc1nc(Br)c(Br)c(Br)c1Br,InChI=1S/C5Br5N/c6-1-2(7)4(9)11-5(10)3(1)8,pKaH1,-5.23,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4,5,6-pentabromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa1,0.5,25,,E3bg,Very uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa2,1.97,25,,E3bg,Uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,25 (assumed), +perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa3,3.46,25,,E3bg,Uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,25 (assumed), +perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa4,4.91,25,,E3bg,Uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,25 (assumed), +perrin_supp5262,O=C(O)c1nc(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C10H5NO10/c12-6(13)1-2(7(14)15)4(9(18)19)11-5(10(20)21)3(1)8(16)17/h(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa5,6.43,25,,E3bg,Uncertain,O5,,,"pyridine, pentacarboxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,25 (assumed), +perrin_supp5263,Clc1nc(Cl)c(Cl)c(Cl)c1Cl,InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8,pKaH1,-6.02,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4,5,6-pentachloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5264,O=C(Cc1ccccn1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2",pKaH1,5.03,not_stated,C=0.004M,O5,Uncertain,K9,,,"pyridine, 2-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5264,O=C(Cc1ccccn1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2",pKa1,13.27,not_stated,C=0.004M,O6,Uncertain,K9,,,"pyridine, 2-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5265,O=C(Cc1cccnc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(12-6-2-1-3-7-12)9-11-5-4-8-14-10-11/h1-8,10H,9H2",pKaH1,4.87,not_stated,Insufficient details,E3bg,Uncertain,K9,,,"pyridine, 3-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5265,O=C(Cc1cccnc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(12-6-2-1-3-7-12)9-11-5-4-8-14-10-11/h1-8,10H,9H2",pKa1,13.71,not_stated,C=0.006M,O6,Uncertain,K9,,,"pyridine, 3-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5266,O=C(Cc1ccncc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-9H,10H2",pKaH1,4.93,not_stated,Insufficient details,E3bg,Uncertain,K9,,,"pyridine, 4-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5266,O=C(Cc1ccncc1)c1ccccc1,"InChI=1S/C13H11NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-9H,10H2",pKa1,12.46,not_stated,C=0.005M,O6,Uncertain,K9,,,"pyridine, 4-phenacyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5270,c1ccc(-c2ccccn2)cc1,InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H,pKaH1,4.77,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5271,c1ccc(-c2ccncc2)cc1,InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H,pKaH1,5.35,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5272,O=S(=O)(Cc1ccccn1)c1ccccc1,"InChI=1S/C12H11NO2S/c14-16(15,12-7-2-1-3-8-12)10-11-6-4-5-9-13-11/h1-9H,10H2",pKaH1,2.54,,Insufficient experimental details,O5,Uncertain,G17,,,"pyridine, 2-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5273,O=S(=O)(Cc1cccnc1)c1ccccc1,"InChI=1S/C12H11NO2S/c14-16(15,12-6-2-1-3-7-12)10-11-5-4-8-13-9-11/h1-9H,10H2",pKaH1,3.67,,Insufficient experimental details,O5,Uncertain,G17,,,"pyridine, 3-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5274,O=S(=O)(Cc1ccncc1)c1ccccc1,"InChI=1S/C12H11NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9H,10H2",pKaH1,3.75,,Insufficient experimental details,O5,Uncertain,G17,,,"pyridine, 4-phenylsulphonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5276,CCCc1ccncc1,"InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3",pKaH1,6.05,25,I=0.005 to 0.025,"O1, R4",Approximate,F5,,,"pyridine, 4-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5277,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.48,25,"I=0.1 (KCl), , concentration constant",E3bg,Approximate,I6,, Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5277,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.51,25,"I=0.1 (KCl), concentration constant, acetate buffers",O5,Approximate,I6,, Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5277,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.62,30.3,"I=1(KCl), C=0.03M, ""mixed"" constant",E3bg,Approximate,D5,, Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5277,c1ccc(-c2ccccn2)nc1,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,pKaH1,4.33,25,"I=0.1-1.0, extrapolated to I=0",E3bg,Approximate,M1,, Other measurements: A55,"pyridine, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5278,c1cc(-c2ccncc2)ccn1,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,pKaH1,4.82,26,"I=0.05-0.20, extrapolated to I=0",E3bg,Approximate,M25,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5278,c1cc(-c2ccncc2)ccn1,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,pKaH2,3.03,26,"I=0.05-0.20, extrapolated to I=0",E3bg,Approximate,M25,,,"pyridine, 4-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5279,C(=C/c1ccccn1)\c1ccccn1,InChI=1S/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H/b8-7+,pKaH1,4.8,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(2-pyridyl)ethenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5279,C(=C/c1ccccn1)\c1ccccn1,InChI=1S/C12H10N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-10H/b8-7+,pKaH2,2.4,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(2-pyridyl)ethenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5280,C(=C/c1ccccn1)\c1cccnc1,InChI=1S/C12H10N2/c1-2-9-14-12(5-1)7-6-11-4-3-8-13-10-11/h1-10H/b7-6+,pKaH1,5,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(3-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5280,C(=C/c1ccccn1)\c1cccnc1,InChI=1S/C12H10N2/c1-2-9-14-12(5-1)7-6-11-4-3-8-13-10-11/h1-10H/b7-6+,pKaH2,3,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(3-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5281,C(=C/c1ccccn1)\c1ccncc1,InChI=1S/C12H10N2/c1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11/h1-10H/b5-4+,pKaH1,5.5,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5281,C(=C/c1ccccn1)\c1ccncc1,InChI=1S/C12H10N2/c1-2-8-14-12(3-1)5-4-11-6-9-13-10-7-11/h1-10H/b5-4+,pKaH2,2.9,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-2-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5282,C(=C/c1cccnc1)\c1cccnc1,InChI=1S/C12H10N2/c1-3-11(9-13-7-1)5-6-12-4-2-8-14-10-12/h1-10H/b6-5+,pKaH1,5,2.65,"I=0.1(KCl), 10% ethanol, fluorescence spectra",O,Uncertain,B40,,,"pyridine, trans-3-(3-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~2.65,10% ethanol +perrin_supp5282,C(=C/c1cccnc1)\c1cccnc1,InChI=1S/C12H10N2/c1-3-11(9-13-7-1)5-6-12-4-2-8-14-10-12/h1-10H/b6-5+,pKaH2,2.65,2.65,"I=0.1(KCl), 10% ethanol, fluorescence spectra",O,Uncertain,B40,,,"pyridine, trans-3-(3-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~2.65,10% ethanol +perrin_supp5283,C(=C/c1cccnc1)\c1ccncc1,InChI=1S/C12H10N2/c1-2-12(10-14-7-1)4-3-11-5-8-13-9-6-11/h1-10H/b4-3+,pKaH1,5.6,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-3-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5283,C(=C/c1cccnc1)\c1ccncc1,InChI=1S/C12H10N2/c1-2-12(10-14-7-1)4-3-11-5-8-13-9-6-11/h1-10H/b4-3+,pKaH2,3.35,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-3-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5284,C(=C/c1ccncc1)\c1ccncc1,InChI=1S/C12H10N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H/b2-1+,pKaH1,5.6,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-4-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5284,C(=C/c1ccncc1)\c1ccncc1,InChI=1S/C12H10N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-10H/b2-1+,pKaH2,3.65,25,"I=0.1(KCl), 10% ethanol, fluorescence and absorption spectra",O,Uncertain,B40,,,"pyridine, trans-4-(4-pyridylethenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,~25,10% ethanol +perrin_supp5285,c1ccc(CCNCCc2ccccn2)nc1,"InChI=1S/C14H17N3/c1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14/h1-6,9-10,15H,7-8,11-12H2",pKaH1,8.95,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5285,c1ccc(CCNCCc2ccccn2)nc1,"InChI=1S/C14H17N3/c1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14/h1-6,9-10,15H,7-8,11-12H2",pKaH2,4.08,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5285,c1ccc(CCNCCc2ccccn2)nc1,"InChI=1S/C14H17N3/c1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14/h1-6,9-10,15H,7-8,11-12H2",pKaH3,3.4,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5286,c1ccc(CCNCc2ccccn2)nc1,"InChI=1S/C13H15N3/c1-3-8-15-12(5-1)7-10-14-11-13-6-2-4-9-16-13/h1-6,8-9,14H,7,10-11H2",pKaH1,8.2,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5286,c1ccc(CCNCc2ccccn2)nc1,"InChI=1S/C13H15N3/c1-3-8-15-12(5-1)7-10-14-11-13-6-2-4-9-16-13/h1-6,8-9,14H,7,10-11H2",pKaH2,4,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5286,c1ccc(CCNCc2ccccn2)nc1,"InChI=1S/C13H15N3/c1-3-8-15-12(5-1)7-10-14-11-13-6-2-4-9-16-13/h1-6,8-9,14H,7,10-11H2",pKaH3,2.22,25,"I=0.1(KNO3)., concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylaminoethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH1,8.28,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH2,5.47,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH3,2,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH4,1.8,25,"I=0.1(KCl), C=0.01M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH1,8.34,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH2,5.45,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH3,1.81,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,L1,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp5287,c1ccc(CNCCNCc2ccccn2)nc1,"InChI=1S/C14H18N4/c1-3-7-17-13(5-1)11-15-9-10-16-12-14-6-2-4-8-18-14/h1-8,15-16H,9-12H2",pKaH4,1.62,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,L1,,,"pyridine, 2-(2-pyridylmethylaminoethylaminomethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH1,7.3,25,"I=0.1(KNO3), C=0.002M, concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH2,2.6,25,"I=0.1(KNO3), C=0.002M, concentration constants",E3bg,Approximate,R22,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH3,1.12,25,"I=0.1(KNO3), C=0.002M, concentration constants",E3bg,Uncertain,R22,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH1,7.27,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH2,2.41,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5288,c1ccc(CNCc2ccccn2)nc1,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",pKaH3,1.75,25,"I=0.1(KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Uncertain,G34,,,"pyridine, 2-(2-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp5289,c1cncc(CNCc2cccnc2)c1,"InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2",pKaH1,7.15,25,"I=0.1(KNO3), C=0.002M, “mixed” constants",E3bg,Approximate,R20,,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5289,c1cncc(CNCc2cccnc2)c1,"InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2",pKaH2,3.9,25,"I=0.1(KNO3), C=0.002M, “mixed” constants",E3bg,Approximate,R20,,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5289,c1cncc(CNCc2cccnc2)c1,"InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2",pKaH3,2.95,25,"I=0.1(KNO3), C=0.002M, “mixed” constants",E3bg,Approximate,R20,,,"pyridine, 3-(3-pyridylmethylamino)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5290,C(=C/c1cccnc1)\c1ccccc1,InChI=1S/C13H11N/c1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13/h1-11H/b9-8+,pKaH1,4.75,25,"I=0.1(KCl), 15% ethanol, fluorescence spectra",O,Uncertain,B40,, For values of styrylpyridines and derivatives in 15% aqueous ethanol see C6,"pyridine, trans-3-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,~25,15% ethanol +perrin_supp5291,O=S(=O)(O)c1ccccn1,"InChI=1S/C5H5NO3S/c7-10(8,9)5-3-1-2-4-6-5/h1-4H,(H,7,8,9)",pKaH1,1.75,25,,O5,Approximate,E24,,,"pyridine, 2-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5292,O=S(=O)(O)c1cccnc1,"InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)",pKaH1,3.22,25,,O5,Approximate,E24,,,"pyridine, 3-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5293,O=S(=O)(O)c1ccncc1,"InChI=1S/C5H5NO3S/c7-10(8,9)5-1-3-6-4-2-5/h1-4H,(H,7,8,9)",pKaH1,3.44,25,,O5,Approximate,E24,,,"pyridine, 4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5294,Brc1cnc(Br)c(Br)c1Br,InChI=1S/C5HBr4N/c6-2-1-10-5(9)4(8)3(2)7/h1H,pKaH1,-2.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4,5-tetrabromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5295,Brc1cc(Br)c(Br)nc1Br,InChI=1S/C5HBr4N/c6-2-1-3(7)5(9)10-4(2)8/h1H,pKaH1,-4.9,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,5,6-tetrabromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,"InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,~1.2,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,"InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,2.54,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,"InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,4.16,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5296,O=C(O)c1cc(C(=O)O)c(C(=O)O)nc1C(=O)O,"InChI=1S/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa4,5.58,25,,E3bg,Uncertain,O5,,,"pyridine, 2,3,5,6-tetracarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5297,Clc1cc(Cl)c(Cl)nc1Cl,InChI=1S/C5HCl4N/c6-2-1-3(7)5(9)10-4(2)8/h1H,pKaH1,-5.5,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,5,6-tetrachloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5298,Cn1c(Cl)c(Cl)c(Cl)c(Cl)c1=O,InChI=1S/C6H3Cl4NO/c1-11-5(10)3(8)2(7)4(9)6(11)12/h1H3,pKaH1,-0.76,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,4,5,6-tetrachloro-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5299,CCOc1nc(Cl)c(Cl)c(Cl)c1Cl,"InChI=1S/C7H5Cl4NO/c1-2-13-7-5(10)3(8)4(9)6(11)12-7/h2H2,1H3",pKaH1,-1.72,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,4,5,6-tetrachloro-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5300,CCOc1c(Cl)c(Cl)nc(Cl)c1Cl,"InChI=1S/C7H5Cl4NO/c1-2-13-5-3(8)6(10)12-7(11)4(5)9/h2H2,1H3",pKaH1,-4.5,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,3,5,6-tetrachloro-4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5301,Oc1nc(Cl)c(Cl)c(Cl)c1Cl,"InChI=1S/C5HCl4NO/c6-1-2(7)4(9)10-5(11)3(1)8/h(H,10,11)",pKaH1,-1.2,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 3,4,5,6-tetrachloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5302,Oc1c(Cl)c(Cl)nc(Cl)c1Cl,"InChI=1S/C5HCl4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)",pKaH1,-4.1,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,3,5,6-tetrachloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5302,Oc1c(Cl)c(Cl)nc(Cl)c1Cl,"InChI=1S/C5HCl4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)",pKa1,2,20,In aq. H2SO4 solutions,O6,Uncertain,K14,,,"pyridine, 2,3,5,6-tetrachloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,H2SO4 +perrin_supp5303,C[C@@H]1C=CCCN1C,"InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h3,5,7H,4,6H2,1-2H3/t7-/m1/s1",pKaH1,9.43,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5304,CC1=CCCN(C)C1,"InChI=1S/C7H13N/c1-7-4-3-5-8(2)6-7/h4H,3,5-6H2,1-2H3",pKaH1,9.29,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5305,CC1=CCN(C)CC1,"InChI=1S/C7H13N/c1-7-3-5-8(2)6-4-7/h3H,4-6H2,1-2H3",pKaH1,9.45,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5306,CC1CC=CCN1C,"InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h3-4,7H,5-6H2,1-2H3",pKaH1,9.49,25,"C=0.005M, value prob ably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5307,CC1=CCNC(C)C1,"InChI=1S/C7H13N/c1-6-3-4-8-7(2)5-6/h3,7-8H,4-5H2,1-2H3",pKaH1,10.23,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5308,CC1=CCCCN1C,"InChI=1S/C7H13N/c1-7-5-3-4-6-8(7)2/h5H,3-4,6H2,1-2H3",pKaH1,11.12,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,4,5,6-tetrahydro-1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5309,CC1(C)C=CC(=O)NC1=O,"InChI=1S/C7H9NO2/c1-7(2)4-3-5(9)8-6(7)10/h3-4H,1-2H3,(H,8,9,10)",pKaH1,-5.7,not_stated,"C=10-4M, in aq. H2SO4 solutions",O6,Uncertain,K12,,,"pyridine, 1,2,3,6-tetrahydro-3,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5310,CC(C)C1=CCNCC1,"InChI=1S/C8H15N/c1-7(2)8-3-5-9-6-4-8/h3,7,9H,4-6H2,1-2H3",pKaH1,10.36,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5311,CC(C)C1C=CCNC1,"InChI=1S/C8H15N/c1-7(2)8-4-3-5-9-6-8/h3-4,7-9H,5-6H2,1-2H3",pKaH1,10.14,25,C=0.005M. value probably low,E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5312,CN1CC=CCC1,"InChI=1S/C6H11N/c1-7-5-3-2-4-6-7/h2-3H,4-6H2,1H3",pKaH1,9.28,25,C=0.005M. value probably low,E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5313,CC1=CCCNC1,"InChI=1S/C6H11N/c1-6-3-2-4-7-5-6/h3,7H,2,4-5H2,1H3",pKaH1,10.17,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5314,CC1=CCNCC1,"InChI=1S/C6H11N/c1-6-2-4-7-5-3-6/h2,7H,3-5H2,1H3",pKaH1,10.29,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5315,CC1=CC(C)N(C)CC1,"InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h6,8H,4-5H2,1-3H3",pKaH1,9.7,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5316,CC1=CC(C)CCN1C,"InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h6-7H,4-5H2,1-3H3",pKaH1,11.03,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,4,5,6-tetrahydro-1,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5317,CC1=CCN(C)C(C)C1,"InChI=1S/C8H15N/c1-7-4-5-9(3)8(2)6-7/h4,8H,5-6H2,1-3H3",pKaH1,9.75,25,"C=0.005M, value probably low",E3bg,Uncertain,L2a,,,"pyridine, 1,2,5,6-tetrahydro-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5318,COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC,"InChI=1S/C13H13NO8/c1-19-10(15)6-5-7(11(16)20-2)9(13(18)22-4)14-8(6)12(17)21-3/h5H,1-4H3",pKaH1,1.99,25,,E3bg,Approximate,O5,,,"pyridine, 2,3,5,6-tetra(methoxycarbonyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5319,Cc1nc(C)c(C)c([N+](=O)[O-])c1C,InChI=1S/C9H12N2O2/c1-5-7(3)10-8(4)6(2)9(5)11(12)13/h1-4H3,pKaH1,4.28,5.4,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5319,Cc1nc(C)c(C)c([N+](=O)[O-])c1C,InChI=1S/C9H12N2O2/c1-5-7(3)10-8(4)6(2)9(5)11(12)13/h1-4H3,pKaH1,4.08,20,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5319,Cc1nc(C)c(C)c([N+](=O)[O-])c1C,InChI=1S/C9H12N2O2/c1-5-7(3)10-8(4)6(2)9(5)11(12)13/h1-4H3,pKaH1,3.9,35,,E3bg,Approximate,E21,Thermodynamic quantities are derived from the results,,"pyridine, 2,3,5,6-tetramethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5320,c1ccc(-c2nccs2)nc1,InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,pKaH1,2.3,25,I=0.1(KNO3),O5,Approximate,K2,,,"pyridine, 2-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5321,c1ccc(-c2cscn2)nc1,InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-5-11-6-10-8/h1-6H,pKaH1,4.1,25,I=0.1(KNO3),O5,Approximate,K2,,,"pyridine, 2-(4-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5322,c1ccc(-c2cncs2)nc1,InChI=1S/C8H6N2S/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,pKaH1,2.79,25,I=0.1(KNO3),O5,Approximate,K2,,,"pyridine, 2-(5-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5323,c1ccc(-c2cccs2)nc1,InChI=1S/C9H7NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H,pKaH1,5.59,25,"I=0.1, ""mixed"" constant",E3bg,Approximate,K1,,,"pyridine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5323,c1ccc(-c2cccs2)nc1,InChI=1S/C9H7NS/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H,pKaH1,5.58,25,"I=0.1, ""mixed"" constant",O5,Approximate,K1,,,"pyridine, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5324,Brc1ccnc(Br)c1Br,InChI=1S/C5H2Br3N/c6-3-1-2-9-5(8)4(3)7/h1-2H,pKaH1,-1.07,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,4-tribromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5325,Brc1ccc(Br)c(Br)n1,InChI=1S/C5H2Br3N/c6-3-1-2-4(7)9-5(3)8/h1-2H,pKaH1,-3.81,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,3,6-tribromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5326,Brc1cc(Br)nc(Br)c1,InChI=1S/C5H2Br3N/c6-3-1-4(7)9-5(8)2-3/h1-2H,pKaH1,-3.36,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 2,4,6-tribromo-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp5327,Brc1cncc(Br)c1Br,InChI=1S/C5H2Br3N/c6-3-1-9-2-4(7)5(3)8/h1-2H,pKaH1,0.45,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine, 3,4,5-tribromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5328,O=C(O)c1cncc(C(=O)O)c1C(=O)O,"InChI=1S/C8H5NO6/c10-6(11)3-1-9-2-4(7(12)13)5(3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.01,25,,E3bg,Uncertain,O5,,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5328,O=C(O)c1cncc(C(=O)O)c1C(=O)O,"InChI=1S/C8H5NO6/c10-6(11)3-1-9-2-4(7(12)13)5(3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)",pKa2,3.69,25,,E3bg,Uncertain,O5,,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5328,O=C(O)c1cncc(C(=O)O)c1C(=O)O,"InChI=1S/C8H5NO6/c10-6(11)3-1-9-2-4(7(12)13)5(3)8(14)15/h1-2H,(H,10,11)(H,12,13)(H,14,15)",pKa3,5.48,25,,E3bg,Uncertain,O5,,,"pyridine, 3,4,5-tricarboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5329,Cn1cc(Cl)c(=O)c(Cl)c1Cl,"InChI=1S/C6H4Cl3NO/c1-10-2-3(7)5(11)4(8)6(10)9/h2H,1H3",pKaH1,-2.06,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 2,3,5-trichloro-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5330,O=c1c(Cl)c[nH]c(Cl)c1Cl,"InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1H,(H,9,10)",pKaH1,-2.11,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 2,3,5-trichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5330,O=c1c(Cl)c[nH]c(Cl)c1Cl,"InChI=1S/C5H2Cl3NO/c6-2-1-9-5(8)3(7)4(2)10/h1H,(H,9,10)",pKa1,3.97,20,"In formate buffers, I=0.01",O5,Approximate,G22,,,"pyridine, 2,3,5-trichloro-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5331,COc1c(Cl)cnc(Cl)c1Cl,"InChI=1S/C6H4Cl3NO/c1-11-5-3(7)2-10-6(9)4(5)8/h2H,1H3",pKaH1,-2.06,20,In aq. H2SO4 solutions,O6,Uncertain,G22,,,"pyridine, 2,3,5-trichloro-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5332,Cc1cc(C)nc(C)c1,"InChI=1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3",pKaH1,7.25,25,,E3bg,Approximate,O5,,,"pyridine, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.93,5,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,3.2,5,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.77,15,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,3.07,15,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.62,25,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.91,25,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.53,30,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.83,30,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.34,40,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.73,40,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.18,50,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.61,50,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.11,60,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.53,60,"C=0.001M (pk1), C=4x10-5M(pk2), extrapolated to I=0, E3bg for pk1, O5 for pk2","E3bg, O5",Approximate,G32,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH1,5.71,25,"C=0.001M, as hydrochloride",E3bg,Approximate,G33,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5334,C(=NNc1ccccn1)c1ccccn1,"InChI=1S/C11H10N4/c1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11/h1-9H,(H,13,15)",pKaH2,2.87,25,"C=0.001M, as hydrochloride",E3bg,Approximate,G33,,,Pyridine-2-aldehyde-2'-pyridylhydrazone-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.51,15,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.42,25,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.34,34,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKaH1,3.29,41.5,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.29,18.5,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.22,25,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp5335,ON=Cc1ccccn1,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",pKa1,10.06,34,"I=0.001-.05, extrapolation against I^(1/2)",O5,Approximate,H18,,,Pyridine-2-aldoxime,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp5336,CC(=O)c1cccc[n+]1[O-],"InChI=1S/C7H7NO2/c1-6(9)7-4-2-3-5-8(7)10/h2-5H,1H3",pKaH1,-0.45,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5337,CC(=O)c1cc[n+]([O-])cc1,"InChI=1S/C7H7NO2/c1-6(9)7-2-4-8(10)5-3-7/h2-5H,1H3",pKaH1,-0.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 4-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5338,[O-][n+]1cccc(Br)c1,InChI=1S/C5H4BrNO/c6-5-2-1-3-7(8)4-5/h1-4H,pKaH1,-0.16,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5339,[O-][n+]1ccccc1Cl,InChI=1S/C5H4ClNO/c6-5-3-1-2-4-7(5)8/h1-4H,pKaH1,-0.81,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5340,[O-][n+]1cccc(Cl)c1,InChI=1S/C5H4ClNO/c6-5-2-1-3-7(8)4-5/h1-4H,pKaH1,-0.13,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5341,[O-][n+]1ccc(Cl)cc1,InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H,pKaH1,0.33,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5342,N#Cc1cccc[n+]1[O-],InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H,pKaH1,-2.08,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5342,N#Cc1cccc[n+]1[O-],InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H,pKaH1,-1.75,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5343,[O-][n+]1cc(Br)cc(Br)c1,InChI=1S/C5H3Br2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H,pKaH1,-0.85,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3,5-dibromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp5344,[O-][n+]1c(Cl)cccc1Cl,InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H,pKaH1,-2.31,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5344,[O-][n+]1c(Cl)cccc1Cl,InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H,pKaH1,-3.1,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5345,[O-][n+]1cc(Cl)cc(Cl)c1,InChI=1S/C5H3Cl2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H,pKaH1,-0.94,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5345,[O-][n+]1cc(Cl)cc(Cl)c1,InChI=1S/C5H3Cl2NO/c6-4-1-5(7)3-8(9)2-4/h1-3H,pKaH1,-1.01,,Ho scale,O6,Uncertain,J10,,,"pyridine 1-oxide, 3,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5346,[O-][n+]1c(Cl)cccc1Cl,InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H,pKaH1,-2.76,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5346,[O-][n+]1c(Cl)cccc1Cl,InChI=1S/C5H3Cl2NO/c6-4-2-1-3-5(7)8(4)9/h1-3H,pKaH1,-3.9,,"H scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5347,O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl,InChI=1S/C5H2Cl2N2O3/c6-3-1-8(10)2-4(7)5(3)9(11)12/h1-2H,pKaH1,-2.23,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5347,O=[N+]([O-])c1c(Cl)c[n+]([O-])cc1Cl,InChI=1S/C5H2Cl2N2O3/c6-3-1-8(10)2-4(7)5(3)9(11)12/h1-2H,pKaH1,-2.82,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 3,5-dichloro-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5348,COc1cc(OC)c[n+]([O-])c1,"InChI=1S/C7H9NO3/c1-10-6-3-7(11-2)5-8(9)4-6/h3-5H,1-2H3",pKaH1,0.9,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyridine 1-oxide, 3,5-dimethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5349,COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1,"InChI=1S/C7H8N2O5/c1-13-5-3-6(14-2)7(9(11)12)8(10)4-5/h3-4H,1-2H3",pKaH1,-1.95,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dimethoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5349,COc1cc(OC)c([N+](=O)[O-])[n+]([O-])c1,"InChI=1S/C7H8N2O5/c1-13-5-3-6(14-2)7(9(11)12)8(10)4-5/h3-4H,1-2H3",pKaH1,-2.16,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"pyridine 1-oxide, 3,5-dimethoxy-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5350,Cc1cccc(C)[n+]1[O-],"InChI=1S/C7H9NO/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3",pKaH1,1.02,25,In aq. H2SO4 solutions,O6,Uncertain,K22,,,"pyridine 1-oxide, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5351,Cc1cc(C)c[n+]([O-])c1,"InChI=1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3",pKaH1,1.16,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyridine 1-oxide, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5352,Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-],"InChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3",pKaH1,-1.02,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,J9,,,"pyridine 1-oxide, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5352,Cc1cc([N+](=O)[O-])cc(C)[n+]1[O-],"InChI=1S/C7H8N2O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4H,1-2H3",pKaH1,-1.1,,Ho scale,O6,Uncertain,J10,,,"pyridine 1-oxide, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5353,Cc1c[n+]([O-])cc(C)c1[N+](=O)[O-],"InChI=1S/C7H8N2O3/c1-5-3-8(10)4-6(2)7(5)9(11)12/h3-4H,1-2H3",pKaH1,-0.59,,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,J9,,,"pyridine 1-oxide, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5354,O=[N+]([O-])c1cccc[n+]1[O-],InChI=1S/C5H4N2O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,pKaH1,-2.71,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J8,,,"pyridine 1-oxide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5354,O=[N+]([O-])c1cccc[n+]1[O-],InChI=1S/C5H4N2O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,pKaH1,-2.13,,HA scale,O6,Uncertain,J9,,,"pyridine 1-oxide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5355,O=[N+]([O-])c1ccc[n+]([O-])c1,InChI=1S/C5H4N2O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,pKaH1,-1.07,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5356,O=[N+]([O-])c1cc[n+]([O-])cc1,InChI=1S/C5H4N2O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,pKaH1,-1.75,not_stated,In aq. H2SO4 solutions,O6,Uncertain,J8,,,"pyridine 1-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5357,Cc1cc(C)[n+]([O-])c(C)c1,"InChI=1S/C8H11NO/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3",pKaH1,1.98,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyridine 1-oxide, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5358,c1cc[nH]c1,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,pKaH1,-4.4,,Literature value converted to HR’ scale,,,C12,,,Pyrrole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5359,Cc1ccc(C)n1-c1ccc(C(=O)O)cc1,"InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)",pKaH(alpha),-2.9,,"pK for alpha-protonation, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 1-(4-carboxy)phenyl-2,5-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5359,Cc1ccc(C)n1-c1ccc(C(=O)O)cc1,"InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)",pKaH(beta),-3.7,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions",O5,Uncertain,C12,,,"pyrrole, 1-(4-carboxy)phenyl-2,5-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5360,Cc1c[nH]c(C)c1,"InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3",pKaH1,2.12,not_stated,Dil. HCl solutions,O6,Uncertain,B108,,,"pyrrole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp5361,Cc1ccc(C)[nH]1,"InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3",pKaH(alpha),-0.8,,"pK for alpha-protonation, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5361,Cc1ccc(C)[nH]1,"InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3",pKaH(beta),-1.2,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5362,Cc1cc(O)cc(C)c1-n1c(C)ccc1C,"InChI=1S/C14H17NO/c1-9-7-13(16)8-10(2)14(9)15-11(3)5-6-12(15)4/h5-8,16H,1-4H3",pKaH(alpha),-3.3,,"pK for alpha-protonation, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl-4-hydroxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5362,Cc1cc(O)cc(C)c1-n1c(C)ccc1C,"InChI=1S/C14H17NO/c1-9-7-13(16)8-10(2)14(9)15-11(3)5-6-12(15)4/h5-8,16H,1-4H3",pKaH(beta),-3.2,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl-4-hydroxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5363,Cc1cccc(C)c1-n1c(C)ccc1C,"InChI=1S/C14H17N/c1-10-6-5-7-11(2)14(10)15-12(3)8-9-13(15)4/h5-9H,1-4H3",pKaH(alpha),-3.9,,"pK for alpha-protonation, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5363,Cc1cccc(C)c1-n1c(C)ccc1C,"InChI=1S/C14H17N/c1-10-6-5-7-11(2)14(10)15-12(3)8-9-13(15)4/h5-9H,1-4H3",pKaH(beta),-3.6,,"pK for beta-protonation, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-(2,6-dimethyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5364,Cc1ccc(C)n1-c1ccccc1,"InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3",pKaH(alpha),-2.3,,"pK for alpha-protonation, HR’ scale, in aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5364,Cc1ccc(C)n1-c1ccccc1,"InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3",pKaH(beta),-3,,"pK for beta-protonation, HR’ scale, in aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5365,Cc1cc(O)cc(C)c1-n1cccc1,"InChI=1S/C12H13NO/c1-9-7-11(14)8-10(2)12(9)13-5-3-4-6-13/h3-8,14H,1-2H3",pKaH1,-6,,As for 1-phenylpyrrole,O6,Uncertain,C12,,,"pyrrole, 1-(2,6-dimethyl-4-hydroxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5366,Cc1cccc(C)c1-n1cccc1,"InChI=1S/C12H13N/c1-10-6-5-7-11(2)12(10)13-8-3-4-9-13/h3-9H,1-2H3",pKaH1,-6.3,,As for 1-phenylpyrrole,O6,Uncertain,C12,,,"pyrrole, 1-(2,6-dimethyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5367,Cn1cccc1,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",pKaH1,-3.4,,Literature value converted to HR’ scale,,,C12,,,"pyrrole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5368,c1ccc(-n2cccc2)cc1,InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H,pKaH1(alpha),-5.8,,"pK for protonation on alpha-carbon, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5369,Cc1ccc(C)n1C,"InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3",pKaH1(alpha),-0.2,,"pK for protonation on alpha-carbon, from NMR, HR’ scale",O6,Uncertain,C12,,,"pyrrole, 1,2,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5369,Cc1ccc(C)n1C,"InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3",pKaH1(beta),-0.5,,"pK for protonation on beta-carbon, from NMR, HR’ scale. In aq. H2SO4 solutions",O6,Uncertain,C12,,,"pyrrole, 1,2,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,12.165,0,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.984,5,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.807,10,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.636,15,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.469,20,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.305,25,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,11.147,30,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.994,35,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.845,40,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.698,45,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5370,C1CCNC1,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",pKaH1,10.556,50,(m) I=0.02 to 0.10,E1a,Reliable,H33,Thermodynamic quantities are derived from the results, Other measurements: B72,Pyrrolidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5371,CC(C)(C)N1CCCC1,"InChI=1S/C8H17N/c1-8(2,3)9-6-4-5-7-9/h4-7H2,1-3H3",pKaH1,11.13,25,"I=0.2(NaCl), ""mixed"" constant",E3bg,Approximate,R22a,,,"pyrrolidine, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5372,CC(C)CN1CCCC1,"InChI=1S/C8H17N/c1-8(2)7-9-5-3-4-6-9/h8H,3-7H2,1-2H3",pKaH1,10.38,25,,E3bg,Uncertain,S48,,,"pyrrolidine, 1-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5373,CN1CCCC1=O,"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",pKaH1,-0.17,not_stated,"Taking metanil yellow as standard, solutions contained 4% N-methylpyrrolidone",O2,Uncertain,B67,,,"pyrrolidine, N-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5373,CN1CCCC1=O,"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",pKaH1,-0.92,,In aq. H2SO4 solutions,O6,,V20,,,"pyrrolidine, N-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5374,CC(C)=CN1CCCC1,"InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3",pKaH1,8.7,25,Initial pH at half-neutralisation,"E, g",Uncertain,S48,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5374,CC(C)=CN1CCCC1,"InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3",pKaH1,8.77,0,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5374,CC(C)=CN1CCCC1,"InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3",pKaH1,8.84,15,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5374,CC(C)=CN1CCCC1,"InChI=1S/C8H15N/c1-8(2)7-9-5-3-4-6-9/h7H,3-6H2,1-2H3",pKaH1,8.84,25,"From absorbance changes in borax buffers, I=0.1",KIN,Uncertain,S47,,,"pyrrolidine, 1-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5375,CC1C(C)C(C)(C)NC1(C)C,"InChI=1S/C10H21N/c1-7-8(2)10(5,6)11-9(7,3)4/h7-8,11H,1-6H3",pKaH1,11.4,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"pyrrolidine, 2,2,3,4,5,5-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5376,CC1=C(C)C(C)(C)N(C)C1(C)C,"InChI=1S/C11H21N/c1-8-9(2)11(5,6)12(7)10(8,3)4/h1-7H3",pKaH1,10.8,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"3-Pyrroline, 1,2,2,3,4,5,5-heptamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5377,CC1=C(C)C(C)(C)NC1(C)C,"InChI=1S/C10H19N/c1-7-8(2)10(5,6)11-9(7,3)4/h11H,1-6H3",pKaH1,10.5,25,"Insufficient details, solutions became turbid",,Uncertain,H30,,,"3-Pyrroline, 2,2,3,4,5,5-hexamethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5378,CC1=CC(C)=NCCN1,"InChI=1S/C7H12N2/c1-6-5-7(2)9-4-3-8-6/h5,8H,3-4H2,1-2H3",pKaH2,-3,,No details,,Uncertain,B30,,,"1,4-Diazacyclohepta-4,6-diene, 5,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5379,S=C1NCCCN1,"InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)",pKaH1,-0.91,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"1,3-Diazacyclohexane, 2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.5795,0,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.4547,5,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.3337,10,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.2164,15,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.1028,20,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.9929,25,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.8867,30,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.7839,35,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.6847,40,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.589,45,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5380,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.4968,50,"(m), I=0.02 to 0.15","E1ch, R4",Reliable,D2,Thermodynamic quantities are derived from the results," Other measurements: C8, G20, C16",Imidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5381,CC(=O)OCCc1c[nH]cn1,"InChI=1S/C7H10N2O2/c1-6(10)11-3-2-7-4-8-5-9-7/h4-5H,2-3H2,1H3,(H,8,9)",pKaH1,6.97,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-acetoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5382,CC(=O)OCc1c[nH]cn1,"InChI=1S/C6H8N2O2/c1-5(9)10-3-6-2-7-4-8-6/h2,4H,3H2,1H3,(H,7,8)",pKaH1,6.2,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-acetoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5383,CC(=O)NCCc1c[nH]cn1,"InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)",pKaH1,6.99,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5384,CC(=O)NCCc1nc(I)[nH]c1I,"InChI=1S/C7H9I2N3O/c1-4(13)10-3-2-5-6(8)12-7(9)11-5/h2-3H2,1H3,(H,10,13)(H,11,12)",pKaH1,2.99,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5385,CC(=O)NCCc1nc[nH]c1I,"InChI=1S/C7H10IN3O/c1-5(12)9-3-2-6-7(8)11-4-10-6/h4H,2-3H2,1H3,(H,9,12)(H,10,11)",pKaH1,4.73,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5385,CC(=O)NCCc1nc[nH]c1I,"InChI=1S/C7H10IN3O/c1-5(12)9-3-2-6-7(8)11-4-10-6/h4H,2-3H2,1H3,(H,9,12)(H,10,11)",pKa1,11.53,25,"C=0.005M, in KOH solutions",O7,Approximate,P2,,,"imidazole, 4-(N-acetyl)aminoethyl-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5386,CC(=O)c1ccc(-n2ccnc2)cc1,"InChI=1S/C11H10N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-8H,1H3",pKaH1,4.54,,,,,P46,,,"imidazole, 1-(4-acetyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5387,Nc1ncc[nH]1,"InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)",pKaH1,8.46,25,"I=0.1(KCl), C=0.008M",E3bg,Approximate,S54,,,"imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5387,Nc1ncc[nH]1,"InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)",pKaH2,2.23,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5388,NC(CBr)Cc1c[nH]cn1,"InChI=1S/C6H10BrN3/c7-2-5(8)1-6-3-9-4-10-6/h3-5H,1-2,8H2,(H,9,10)",pKaH1,7.95,25,"I=0.03, ""mixed"" constant, unstable in solution",E3bg,Uncertain,U4,,,"imidazole, 4(5)-(2-amino-3-bromopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5388,NC(CBr)Cc1c[nH]cn1,"InChI=1S/C6H10BrN3/c7-2-5(8)1-6-3-9-4-10-6/h3-5H,1-2,8H2,(H,9,10)",pKaH2,5.55,25,"I=0.03, ""mixed"" constant, unstable in solution",E3bg,Uncertain,U4,,,"imidazole, 4(5)-(2-amino-3-bromopropyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5389,Cc1nc(N)[nH]c1C,"InChI=1S/C5H9N3/c1-3-4(2)8-5(6)7-3/h1-2H3,(H3,6,7,8)",pKaH1,9.21,25,"I=0.1 (KCl), C=0.008M",E3bg,Approximate,S54,,,"imidazole, 2-amino-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5390,NCCc1ncc[nH]1,"InChI=1S/C5H9N3/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.274,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,, For Calorimetric measurements see ref.E10,"imidazole, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5390,NCCc1ncc[nH]1,"InChI=1S/C5H9N3/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.036,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,, For Calorimetric measurements see ref.E10,"imidazole, 2-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.03,15,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.23,15,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.93,20,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.14,20,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.75,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.04,25,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.61,30,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.94,30,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.47,35,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,5.84,35,"C=0.004M, I=0.1(KCl), extrapolated to I=0",E3bg,Approximate,P2,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,10.71,0,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.59,0,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.88,25,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.13,25,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.1,45,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,8.63,45,Insufficient details,E3bg,Uncertain,A38,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.89,20,C=0.01M,E3bg,Approximate,P17,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.08,20,C=0.01M,E3bg,Approximate,P17,," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,9.826,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,Thermodynamic quantities are derived from the results," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5391,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,6.058,25,"C=0.002M, I=0.1, ""mixed"" constants",E3bg,Approximate,E9,Thermodynamic quantities are derived from the results," A pK of 14.36 at 25C for the imino group was found by spectrophotometric titration +Thermodynamic quantities are derived from the results + - For calorimetric measurements, see ref. E10","imidazole, 4(5)-(2-aminoethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.51,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.52,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.44,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.45,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.38,20,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.29,20,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.31,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.2,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.25,30,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,8.08,30,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH2,2.12,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKaH1,7.93,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,10.58,12,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,10.47,15,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,10.28,20,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,10.11,25,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,9.97,30,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5392,NCCc1nc(I)[nH]c1I,"InChI=1S/C5H7I2N3/c6-4-3(1-2-8)9-5(7)10-4/h1-2,8H2,(H,9,10)",pKa1,9.72,38,"C=0.005M, in KOH solutios",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-2,5-diiodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH2,4.21,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH1,9.62,12,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH2,4.17,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH1,9.52,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,12.32,15,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH2,4.06,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH1,9.2,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.88,25,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH2,3.89,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKaH1,8.86,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.38,38,"C=0.004M, I=0.1 (KCl), extrapolated to I=0",E3bg,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,12.11,20,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.88,25,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.72,30,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.6,35,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5393,NCCc1nc[nH]c1I,"InChI=1S/C5H8IN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)",pKa1,11.38,38,"C=0.005M, in KOH solution",O7,Approximate,P2,Thermodynamic quantities are derived from the results,,"imidazole, 4-(2-aminoethyl)-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5394,Cn1cncc1CCN,"InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3",pKaH1,9.9,25,Insufficient details,,Uncertain,L8,,,"imidazole, 4(5)-(2-aminoethyl)-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5394,Cn1cncc1CCN,"InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3",pKaH2,5.8,25,Insufficient details,,Uncertain,L8,,,"imidazole, 4(5)-(2-aminoethyl)-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5396,Cn1ccnc1N,"InChI=1S/C4H7N3/c1-7-3-2-6-4(7)5/h2-3H,1H3,(H2,5,6)",pKaH1,8.65,25,"I=0.1 (KCl), , C=0.008M",E3bg,Approximate,S54,,,"imidazole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5396,Cn1ccnc1N,"InChI=1S/C4H7N3/c1-7-3-2-6-4(7)5/h2-3H,1H3,(H2,5,6)",pKaH2,1.5,25,"C=0.01-0.001M, - I=0.1(KCl), concentration constant",E3bg,Uncertain,S13,,,"imidazole, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKaH2,4.92,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKaH1,9.61,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5397,NCc1c[nH]cn1,"InChI=1S/C4H7N3/c5-1-4-2-6-3-7-4/h2-3H,1,5H2,(H,6,7)",pKa1,11.31,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"imidazole, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5398,CSC(=O)c1ncn(C)c1N,"InChI=1S/C6H9N3OS/c1-9-3-8-4(5(9)7)6(10)11-2/h3H,7H2,1-2H3",pKaH1,3.08,20,"C=10-5M, in chloroacetate and formate buffers",O5,Approximate,A9,,,"imidazole, 4-amino-3-methyl-5-(methylthio)carbonyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp5399,CSC(=O)c1[nH]cnc1N,"InChI=1S/C5H7N3OS/c1-10-5(9)3-4(6)8-2-7-3/h2H,6H2,1H3,(H,7,8)",pKaH1,3.38,20,C=10-5M,O5,Approximate,A9,,,"imidazole, 4-amino-5-(methylthio)carbonyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp5399,CSC(=O)c1[nH]cnc1N,"InChI=1S/C5H7N3OS/c1-10-5(9)3-4(6)8-2-7-3/h2H,6H2,1H3,(H,7,8)",pKa1,10.45,20,C=10-5M,O5,Approximate,A9,,,"imidazole, 4-amino-5-(methylthio)carbonyl-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp5400,c1nc(CC2CN2)c[nH]1,"InChI=1S/C6H9N3/c1(6-3-8-6)5-2-7-4-9-5/h2,4,6,8H,1,3H2,(H,7,9)",pKaH1,7.61,25,"I=0.04, ""mixed"" constants",E3bg,Approximate,U4,,,"imidazole, 4(5)-(2-aziridinylmethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5400,c1nc(CC2CN2)c[nH]1,"InChI=1S/C6H9N3/c1(6-3-8-6)5-2-7-4-9-5/h2,4,6,8H,1,3H2,(H,7,9)",pKaH2,5.58,25,"I=0.04, ""mixed"" constants",E3bg,Approximate,U4,,,"imidazole, 4(5)-(2-aziridinylmethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5401,c1ccc(Cn2ccnc2)cc1,"InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2",pKaH1,6.66,20,C=10-3M,E3bg,Approximate,G10,,,"imidazole, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5402,c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1,"InChI=1S/C16H14N2S/c1-3-7-13(8-4-1)11-19-16-15(17-12-18-16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)",pKaH1,5.43,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 4-benzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5402,c1ccc(CSc2nc[nH]c2-c2ccccc2)cc1,"InChI=1S/C16H14N2S/c1-3-7-13(8-4-1)11-19-16-15(17-12-18-16)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,17,18)",pKa1,11.97,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 4-benzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5403,c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1,"InChI=1S/C23H20N2S2/c1-4-10-18(11-5-1)16-26-22-21(20-14-8-3-9-15-20)24-23(25-22)27-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,24,25)",pKaH1,2.7,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 2,4-bisbenzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5403,c1ccc(CSc2nc(SCc3ccccc3)c(-c3ccccc3)[nH]2)cc1,"InChI=1S/C23H20N2S2/c1-4-10-18(11-5-1)16-26-22-21(20-14-8-3-9-15-20)24-23(25-22)27-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,24,25)",pKa1,10.93,25,"I=0.05 to 0.1, “mixed” constants",O5,Uncertain,E5,,,"imidazole, 2,4-bisbenzylthio-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5404,Brc1ncc[nH]1,"InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)",pKaH1,3.85,20,"C=1.5 x 10-4M, I=0.01",O5,Approximate,B18,,,"imidazole, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5404,Brc1ncc[nH]1,"InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)",pKa1,11.03,20,"C=1.5 x 10-4M, I=0.01",O5,Approximate,B18,,,"imidazole, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5405,Brc1c[nH]cn1,"InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)",pKaH1,3.88,20,"C=8x10-4M, I=0.01",O5,Uncertain,B18,,,"imidazole, 4-bromo-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp5405,Brc1c[nH]cn1,"InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)",pKa1,12.32,20,"C=8x10-4M, H_ scale",O6,Uncertain,B18,,,"imidazole, 4-bromo-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp5406,Cn1ccnc1Br,"InChI=1S/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3",pKaH1,3.88,20,C=0.016M,E3bg,Approximate,B18,,,"imidazole, 2-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5407,Cn1cncc1Br,"InChI=1S/C4H5BrN2/c1-7-3-6-2-4(7)5/h2-3H,1H3",pKaH1,5.26,20,C=0.001M. I=0.01,O5,Approximate,B18,,,"imidazole, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5408,Cn1cc([N+](=O)[O-])nc1Br,"InChI=1S/C4H4BrN3O2/c1-7-2-3(8(9)10)6-4(7)5/h2H,1H3",pKaH1,-3.07,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"imidazole, 2-bromo-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5409,Cn1c([N+](=O)[O-])cnc1Br,"InChI=1S/C4H4BrN3O2/c1-7-3(8(9)10)2-6-4(7)5/h2H,1H3",pKaH1,-0.75,20,Ho scale,O6,Uncertain,B18,,,"imidazole, 2-bromo-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5410,Cn1cnc([N+](=O)[O-])c1Br,"InChI=1S/C4H4BrN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3",pKaH1,-1.77,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"imidazole, 5-bromo-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5411,Brc1ccc(-n2ccnc2)cc1,InChI=1S/C9H7BrN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,pKaH1,4.91,,,,,P46,,,"imidazole, 1-(4-bromo)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5412,CC(C)(C)n1ccnc1,"InChI=1S/C7H12N2/c1-7(2,3)9-5-4-8-6-9/h4-6H,1-3H3",pKaH1,7.3,,No details,,Uncertain,E16,,,"imidazole, 1-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5413,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKaH1,1.97,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"imidazole, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5413,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKa1,6.11,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"imidazole, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5414,O=C(O)CCc1ncc[nH]1,"InChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)",pKaH1,3.95,25,"C=0.001M, I=0.2(KNO3)",E3bg,,C8,,,"imidazole, 2-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5414,O=C(O)CCc1ncc[nH]1,"InChI=1S/C6H8N2O2/c9-6(10)2-1-5-7-3-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)",pKa1,7.56,25,"C=0.001M, I=0.2(KNO3)",E3bg,,C8,,,"imidazole, 2-(2-carboxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5415,Cn1ccnc1C(=O)O,"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)",pKaH1,1.53,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 2-carboxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5415,Cn1ccnc1C(=O)O,"InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)",pKa1,7.25,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 2-carboxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5416,Cc1nc[nH]c1C(=O)O,"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)",pKaH1,2.53,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5416,Cc1nc[nH]c1C(=O)O,"InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)",pKa1,7.01,25,C=0.01M,E3bg,Approximate,H1,,,"imidazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5417,Cn1cnc([N+](=O)[O-])c1CC(=O)O,"InChI=1S/C6H7N3O4/c1-8-3-7-6(9(12)13)4(8)2-5(10)11/h3H,2H2,1H3,(H,10,11)",pKaH1,-0.88,20,,O6,Uncertain,H45,,,"imidazole, 5-carboxymethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5417,Cn1cnc([N+](=O)[O-])c1CC(=O)O,"InChI=1S/C6H7N3O4/c1-8-3-7-6(9(12)13)4(8)2-5(10)11/h3H,2H2,1H3,(H,10,11)",pKa1,3.03,20,,O5,Approximate,H45,,,"imidazole, 5-carboxymethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5418,Cn1cnc(Cl)c1,"InChI=1S/C4H5ClN2/c1-7-2-4(5)6-3-7/h2-3H,1H3",pKaH1,3.1,not_stated,,E3bg,Uncertain,G1,,,"imidazole, 4-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5419,Cn1cncc1Cl,"InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3",pKaH1,4.75,not_stated,,E3bg,Uncertain,G1,,,"imidazole, 5-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5420,Cn1cnc(Cl)c1[N+](=O)[O-],"InChI=1S/C4H4ClN3O2/c1-7-2-6-3(5)4(7)8(9)10/h2H,1H3",pKaH1,-1.42,not_stated,in aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 4-chloro-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5421,Cn1cnc([N+](=O)[O-])c1Cl,"InChI=1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3",pKaH1,-3.49,not_stated,in aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 5-chloro-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5422,O=[N+]([O-])c1[nH]cnc1Cl,"InChI=1S/C3H2ClN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)",pKaH1,-3.62,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 4(5)-chloro-5(4)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5422,O=[N+]([O-])c1[nH]cnc1Cl,"InChI=1S/C3H2ClN3O2/c4-2-3(7(8)9)6-1-5-2/h1H,(H,5,6)",pKa1,5.85,not_stated,In 1:1 aq. CH3OH,E3bg,Uncertain,G1,,,"imidazole, 4(5)-chloro-5(4)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp5424,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,"InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)",pKaH1,4.25,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5424,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,"InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)",pKa1,8.28,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5425,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,"InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)",pKaH1,3,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5425,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,"InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)",pKa1,7,,,,,S5,,,"imidazole, 4,5-dicarboxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5427,Cc1nc[nH]c1C,"InChI=1S/C5H8N2/c1-4-5(2)7-3-6-4/h3H,1-2H3,(H,6,7)",pKaH1,8.28,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5428,Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1,"InChI=1S/C11H10N4O4/c1-7-6-13(8(2)12-7)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3",pKaH1,5.9,20,,E3bg,Approximate,E14,,,"imidazole, 2,4-dimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5429,Cc1cn(-c2ccc([N+](=O)[O-])cc2)c(C)n1,"InChI=1S/C11H11N3O2/c1-8-7-13(9(2)12-8)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3",pKaH1,6.6,20,,E3bg,Uncertain,E14,,,"imidazole, 2,4-dimethyl-1-(4-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5430,O=[N+]([O-])c1c[nH]c([N+](=O)[O-])n1,"InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)",pKaH1,-7.33,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 2,4(5)-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5430,O=[N+]([O-])c1c[nH]c([N+](=O)[O-])n1,"InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)",pKa1,2.85,not_stated,In 1:1 aq. CH3OH,E3bg,Uncertain,G1,,,"imidazole, 2,4(5)-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp5431,O=[N+]([O-])c1ccc(-n2ccnc2)c([N+](=O)[O-])c1,InChI=1S/C9H6N4O4/c14-12(15)7-1-2-8(9(5-7)13(16)17)11-4-3-10-6-11/h1-6H,pKaH1,4.3,20,,E3bg,Approximate,E14,,,"imidazole, 1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5432,CCOC(=O)Cc1c([N+](=O)[O-])ncn1C,"InChI=1S/C8H11N3O4/c1-3-15-7(12)4-6-8(11(13)14)9-5-10(6)2/h5H,3-4H2,1-2H3",pKaH1,-0.82,20,,O6,Uncertain,H45,,,"imidazole, 5-ethoxycarbonylmethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5433,CCOC(=O)NCc1c([N+](=O)[O-])ncn1C,"InChI=1S/C8H12N4O4/c1-3-16-8(13)9-4-6-7(12(14)15)10-5-11(6)2/h5H,3-4H2,1-2H3,(H,9,13)",pKaH1,-0.66,20,,O6,Uncertain,H45,,,"imidazole, 5-N-ethoxycarbonylaminomethyl-1-methyl-4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5434,O=Cc1c[nH]cn1,"InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)",pKaH1,2.9,25,"I=0.1, ""mixed"" constants",O5,Approximate,B71,,,"imidazole, 4(5)-formyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5434,O=Cc1c[nH]cn1,"InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)",pKa1,10.66,25,"I=0.1, ""mixed"" constants",O5,Approximate,B71,,,"imidazole, 4(5)-formyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp5435,Cn1cnc([N+](=O)[O-])c1CC(=O)NN,"InChI=1S/C6H9N5O3/c1-10-3-8-6(11(13)14)4(10)2-5(12)9-7/h3H,2,7H2,1H3,(H,9,12)",pKaH1,-1.01,20,,O6,Uncertain,H45,,,"imidazole, 5-hydrazinocarbonylmethyl-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5436,OCCc1c[nH]cn1,"InChI=1S/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)",pKaH1,7.26,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-hydroxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5437,Cc1ncc([N+](=O)[O-])n1CCO,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",pKaH1,2.55,not_stated,,O6,Uncertain,G1,,,"imidazole, 1-(2-hydroxyethyl)-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5438,O=[N+]([O-])c1nccn1CCO,"InChI=1S/C5H7N3O3/c9-4-3-7-2-1-6-5(7)8(10)11/h1-2,9H,3-4H2",pKaH1,-0.86,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-(2-hydroxy)ethyl-2-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5439,OCc1c[nH]cn1,"InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)",pKaH1,6.54,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5440,Oc1ccc(-n2ccnc2)cc1,"InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H",pKaH1,5.35,,,,,P46,,,"imidazole, 1-(4-hydroxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5441,c1nc(Cc2c[nH]cn2)c[nH]1,"InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)",pKaH1,6.98,30,Titration of dihydrochloride,E3bg,Uncertain,D19,,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5441,c1nc(Cc2c[nH]cn2)c[nH]1,"InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)",pKaH2,5.32,30,Titration of dihydrochloride,E3bg,Uncertain,D19,,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5441,c1nc(Cc2c[nH]cn2)c[nH]1,"InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)",pKaH1,7.39,30,"I=0.16, ""mixed"" constants",E3bg,Approximate,D19,,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5441,c1nc(Cc2c[nH]cn2)c[nH]1,"InChI=1S/C7H8N4/c1(6-2-8-4-10-6)7-3-9-5-11-7/h2-5H,1H2,(H,8,10)(H,9,11)",pKaH2,5.61,30,"I=0.16, ""mixed"" constants",E3bg,Approximate,D19,,,"imidazole, 4(5)-(4(5)-imidazolyl)methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5442,c1nc(CNCCNCc2c[nH]cn2)c[nH]1,"InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)",pKaH1,9.05,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5442,c1nc(CNCCNCc2c[nH]cn2)c[nH]1,"InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)",pKaH2,6.56,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5442,c1nc(CNCCNCc2c[nH]cn2)c[nH]1,"InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)",pKaH3,4.26,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5442,c1nc(CNCCNCc2c[nH]cn2)c[nH]1,"InChI=1S/C10H16N6/c1(11-3-9-5-13-7-15-9)2-12-4-10-6-14-8-16-10/h5-8,11-12H,1-4H2,(H,13,15)(H,14,16)",pKaH4,3.21,25,"I=0.1 (KCl), C=0.001M, f_HCl=0.796, concentration constants",E3bg,Approximate,G34,,,"imidazole, 4(5)-(4(5)-imidazolylmethylaminoethylaminomethyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5444,Sc1ncc[nH]1,"InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)",pKaH1,-1.6,21,,O,Uncertain,S49,,,"imidazole, 2-mercapto-",['manual_inconsistent'],1,,perrin_supp,,AH,21+1, +perrin_supp5444,Sc1ncc[nH]1,"InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)",pKa1,11.6,21,,O,Uncertain,S49,,,"imidazole, 2-mercapto-",['manual_inconsistent'],1,,perrin_supp,,A,21+1, +perrin_supp5445,Cn1ccnc1S,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",pKaH1,-2,21,,O,Uncertain,S49,,,"imidazole, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,21+1, +perrin_supp5445,Cn1ccnc1S,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",pKa1,11.9,21,,O,Uncertain,S49,,,"imidazole, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,21+1, +perrin_supp5446,CNc1ncn(C)c1C(=O)OC,"InChI=1S/C7H11N3O2/c1-8-6-5(7(11)12-3)10(2)4-9-6/h4,8H,1-3H3",pKaH1,4.21,20,,O5,Approximate,H45,,,"imidazole, 5-methoxycarbonyl-1-methyl-4-N-methylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5447,COC(=O)c1c(NC(=O)N(C)C)ncn1C,"InChI=1S/C9H14N4O3/c1-12(2)9(15)11-7-6(8(14)16-4)13(3)5-10-7/h5H,1-4H3,(H,11,15)",pKaH1,2.02,20,,O5,Approximate,H45,,,"imidazole, 5-methoxycarbonyl-1-methyl-4-(N-methyl-N-methylaminocarbonyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5448,COc1ccc(-n2ccnc2)cc1,"InChI=1S/C10H10N2O/c1-13-10-4-2-9(3-5-10)12-7-6-11-8-12/h2-8H,1H3",pKaH1,5.23,,,,,P46,,,"imidazole, 1-(4-methoxy)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5449,Cn1ccnc1,"InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3",pKaH1,7.25,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5450,Cc1ncc[nH]1,"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.86,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"imidazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5451,Cc1cnc[nH]1,"InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)",pKaH1,7.61,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S14,,,"imidazole, 4-methyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp5452,Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-],"InChI=1S/C4H4N4O4/c1-6-2-3(7(9)10)5-4(6)8(11)12/h2H,1H3",pKaH1,-7.47,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-methyl-2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5453,Cc1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H8N4O4/c1-7-11-4-5-12(7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3",pKaH1,5.38,20,,E3bg,Approximate,E14,,,"imidazole, 2-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5454,Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1,"InChI=1S/C10H8N4O4/c1-7-5-12(6-11-7)9-3-2-8(13(15)16)4-10(9)14(17)18/h2-6H,1H3",pKaH1,4.84,20,,E3bg,Approximate,E14,,,"imidazole, 4-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5455,CNC(=O)c1c(NC)ncn1C,"InChI=1S/C7H12N4O/c1-8-6-5(7(12)9-2)11(3)4-10-6/h4,8H,1-3H3,(H,9,12)",pKaH1,4.57,20,,O5,Approximate,H45,,,"imidazole, 1-methyl-4-N-methylamino-5-N-methylaminocarbonyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5456,Cn1ccnc1[N+](=O)[O-],"InChI=1S/C4H5N3O2/c1-6-3-2-5-4(6)7(8)9/h2-3H,1H3",pKaH1,-0.48,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5457,Cn1cncc1[N+](=O)[O-],"InChI=1S/C4H5N3O2/c1-6-3-5-2-4(6)7(8)9/h2-3H,1H3",pKaH1,2.12,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5458,Cn1cnc([N+](=O)[O-])c1C[N+](=O)[O-],"InChI=1S/C5H6N4O4/c1-7-3-6-5(9(12)13)4(7)2-8(10)11/h3H,2H2,1H3",pKaH1,-1.74,20,,O6,Uncertain,H45,,,"imidazole, 1-methyl-4-nitro-5-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5458,Cn1cnc([N+](=O)[O-])c1C[N+](=O)[O-],"InChI=1S/C5H6N4O4/c1-7-3-6-5(9(12)13)4(7)2-8(10)11/h3H,2H2,1H3",pKa1,6.42,20,,O5,Approximate,H45,,,"imidazole, 1-methyl-4-nitro-5-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5459,Cc1nccn1-c1ccccc1[N+](=O)[O-],"InChI=1S/C10H9N3O2/c1-8-11-6-7-12(8)9-4-2-3-5-10(9)13(14)15/h2-7H,1H3",pKaH1,6.17,20,,E3bg,Approximate,E14,,,"imidazole, 2-methyl-1-(2-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5460,Cn1cnc([N+](=O)[O-])c1N1CCCCC1,"InChI=1S/C9H14N4O2/c1-11-7-10-8(13(14)15)9(11)12-5-3-2-4-6-12/h7H,2-6H2,1H3",pKaH1,0.7,20,"C=5x10-5-M, Ho scale",O6,Approximate,B18,,,"imidazole, 1-methyl-4-nitro-5-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5461,Cn1c([N+](=O)[O-])cnc1N1CCCCC1,"InChI=1S/C9H14N4O2/c1-11-8(13(14)15)7-10-9(11)12-5-3-2-4-6-12/h7H,2-6H2,1H3",pKaH1,2.72,20,"C=2x10-5M, I=0.01",O5,Approximate,B18,,,"imidazole, 1-methyl-5-nitro-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5462,Cc1cccc(-n2ccnc2)c1,"InChI=1S/C10H10N2/c1-9-3-2-4-10(7-9)12-6-5-11-8-12/h2-8H,1H3",pKaH1,5.24,,,,,P46,,,"imidazole, 1-(3-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5463,Cc1ccc(-n2ccnc2)cc1,"InChI=1S/C10H10N2/c1-9-2-4-10(5-3-9)12-7-6-11-8-12/h2-8H,1H3",pKaH1,5.24,,,,,P46,,,"imidazole, 1-(4-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5464,C=Cn1ccnc1C,"InChI=1S/C6H8N2/c1-3-8-5-4-7-6(8)2/h3-5H,1H2,2H3",pKaH1,7.75,,,,,M4,,,"imidazole, 2-methyl-1-vinyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5465,O=[N+]([O-])c1ncc[nH]1,"InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)",pKaH1,-0.81,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5465,O=[N+]([O-])c1ncc[nH]1,"InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)",pKa1,7.15,not_stated,In 50% CH3OH,O6,Uncertain,G1,,,"imidazole, 2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp5466,O=[N+]([O-])c1c[nH]cn1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)",pKaH1,-0.16,not_stated,In aq. H2SO4 solutions,O6,Uncertain,G1,,,"imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5466,O=[N+]([O-])c1c[nH]cn1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)",pKa1,9.2,not_stated,In 1:2 DMF-H2O,E3bg,Uncertain,G1,,,"imidazole, 4(5)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp5467,O=[N+]([O-])c1ccccc1-n1ccnc1,InChI=1S/C9H7N3O2/c13-12(14)9-4-2-1-3-8(9)11-6-5-10-7-11/h1-7H,pKaH1,5.08,20,,E3bg,Approximate,E14,,,"imidazole, 1-(2-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5468,O=[N+]([O-])c1cccc(-n2ccnc2)c1,InChI=1S/C9H7N3O2/c13-12(14)9-3-1-2-8(6-9)11-5-4-10-7-11/h1-7H,pKaH1,5.07,20,,E3bg,Approximate,E14,,,"imidazole, 1-(3-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5469,O=[N+]([O-])c1ccc(-n2ccnc2)cc1,InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H,pKaH1,4.9,20,,E3bg,Approximate,E14,,,"imidazole, 1-(4-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5469,O=[N+]([O-])c1ccc(-n2ccnc2)cc1,InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H,pKaH1,3.96,,,,,P46,,,"imidazole, 1-(4-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5470,c1ccc(-n2ccnc2)cc1,InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H,pKaH1,5.83,20,,E3bg,Approximate,E14,,,"imidazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5470,c1ccc(-n2ccnc2)cc1,InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H,pKaH1,5.1,,,,,P46,,,"imidazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5471,O=C(Nc1ccccc1)c1c[nH]cn1,"InChI=1S/C10H9N3O/c14-10(9-6-11-7-12-9)13-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)",pKaH1,3.75,20,"C=10-4M, I=0.01 (for pk1)","O5, O7",Approximate,B18,,,"imidazole, 4-phenylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5471,O=C(Nc1ccccc1)c1c[nH]cn1,"InChI=1S/C10H9N3O/c14-10(9-6-11-7-12-9)13-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)",pKa1,11.97,20,"C=10-4M, I=0.01 (for pk1)","O5, O7",Approximate,B18,,,"imidazole, 4-phenylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5472,c1ccc(-c2ncc[nH]2)nc1,"InChI=1S/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)",pKaH1,5.47,25,"I=0.1, C=0.004M, concentration constant",E3bg,Approximate,E7,,,"imidazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5472,c1ccc(-c2ncc[nH]2)nc1,"InChI=1S/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)",pKaH2,-0.7,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E7,,,"imidazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5473,c1ccc(-c2c[nH]cn2)nc1,"InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)",pKaH1,5.492,25,"I=0.1, C=0.01M, concentration constant",E3bg,Approximate,E8,,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5473,c1ccc(-c2c[nH]cn2)nc1,"InChI=1S/C8H7N3/c1-2-4-10-7(3-1)8-5-9-6-11-8/h1-6H,(H,9,11)",pKaH2,1.33,25,"I=0.1, concentration constant",O5,Approximate,E8,,,"imidazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5474,O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2ccnc2)c([N+](=O)[O-])c1,InChI=1S/C9H5N5O6/c15-12(16)6-3-7(13(17)18)9(8(4-6)14(19)20)11-2-1-10-5-11/h1-5H,pKaH1,2.7,20,,E3bg,Uncertain,E14,,,"imidazole, 1-(2,4,6-trinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5475,CC(=O)N1CCNC1=N,"InChI=1S/C5H9N3O/c1-4(9)8-3-2-7-5(8)6/h2-3H2,1H3,(H2,6,7)",pKaH1,9.06,25,C=0.01M,E3bg,Approximate,M7,,,"imidazolidine, 1-acetyl-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5476,CC(=O)N=C1NCCN1,"InChI=1S/C5H9N3O/c1-4(9)8-5-6-2-3-7-5/h2-3H2,1H3,(H2,6,7,8,9)",pKaH1,7.48,25,C=0.01M,E3bg,Approximate,M7,,,"imidazolidine, 2-acetylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.954,15,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.829,25,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.707,35,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.588,45,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.472,55,"(m), I=0.02 to 0.06",E1a,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,5.009,10,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.881,20,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.76,30,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.661,40,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5477,CN1CC(=O)NC1=N,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",pKaH1,4.532,50,I=0.02 to 0.10,O1,Reliable,G35,Thermodynamic quantities are derived from the results,,"imidazolidine, 2-imino-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5478,CN=C1NCC(=O)N1C,"InChI=1S/C5H9N3O/c1-6-5-7-3-4(9)8(5)2/h3H2,1-2H3,(H,6,7)",pKaH1,7.96,25,C=0.01M,E3bg,Approximate,M7,,,"imidazolidine, 3-methyl-2-methylimino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5479,CN1C(=O)NC(=S)C12CCCC2,"InChI=1S/C8H12N2OS/c1-10-7(11)9-6(12)8(10)4-2-3-5-8/h2-5H2,1H3,(H,9,11,12)",pKaH1,-4.57,25,"HA scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"imidazolidine, 1-methyl-2-oxo-5,5-pentamethylene-4-thio-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5480,CN1C(=S)NC(=S)C12CCCC2,"InChI=1S/C8H12N2S2/c1-10-7(12)9-6(11)8(10)4-2-3-5-8/h2-5H2,1H3,(H,9,11,12)",pKaH1,-5.83,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"imidazolidine, 1-methyl-5,5-pentamethylene-2,4-dithio-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5481,c1ccc2c(CC3NCCN3)cccc2c1,"InChI=1S/C14H16N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7,14-16H,8-10H2",pKaH1,10.35,25,,E3bg,Approximate,V11,,,"imidazolidine, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5481,c1ccc2c(CC3NCCN3)cccc2c1,"InChI=1S/C14H16N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7,14-16H,8-10H2",pKb,3.86,not_stated,,E3dg,Uncertain,C10,,,"imidazolidine, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp5482,O=C1NC(=S)C2(CCCC2)N1,"InChI=1S/C7H10N2OS/c10-6-8-5(11)7(9-6)3-1-2-4-7/h1-4H2,(H2,8,9,10,11)",pKaH1,-4.76,25,"HA scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"imidazolidine, 2-oxo-5,5-pentamethylene-4-thio-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5483,S=C1NC(=S)C2(CCCC2)N1,"InChI=1S/C7H10N2S2/c10-5-7(3-1-2-4-7)9-6(11)8-5/h1-4H2,(H2,8,9,10,11)",pKaH1,-6.02,25,"HO scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"imidazolidine, 5,5-pentamethylene-2,4-dithio-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5484,c1ccc(CC2NCCN2)cc1,"InChI=1S/C10H14N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10-12H,6-8H2",pKaH1,10.58,25,,E3bg,Approximate,V11,,,"imidazolidine, 2-phenylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5485,S=C1NCCN1,"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",pKaH1,-1.9,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"imidazolidine, 2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp5486,c1ccc(CC2=NCCN2)cc1,"InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)",pKaH1,10.37,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,10.81,0,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,2.3,0,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,10.1,25,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,2.37,25,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH1,9.43,45,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5487,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)",pKaH2,3.15,45,Insufficient details,E3bg,Uncertain,A38,,,"2-Imidazoline, 2-(N-benzylanilinomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5488,CCC1=NCCN1,"InChI=1S/C5H10N2/c1-2-5-6-3-4-7-5/h2-4H2,1H3,(H,6,7)",pKaH1,11.05,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5489,COc1ccc(C2=NCCN2)cc1,"InChI=1S/C10H12N2O/c1-13-9-4-2-8(3-5-9)10-11-6-7-12-10/h2-5H,6-7H2,1H3,(H,11,12)",pKaH1,10.2,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-(p-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5490,CC1=NCCN1,"InChI=1S/C4H8N2/c1-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)",pKaH1,11.09,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5491,CN1CCN=C1c1ccccc1,"InChI=1S/C10H12N2/c1-12-8-7-11-10(12)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",pKaH1,10.7,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5492,c1ccc(C2=NCCN2)cc1,"InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11)",pKaH1,9.9,20,,E3bg,Approximate,E15,,,"2-Imidazoline, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5493,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,9.34,15.3,"C=1.2x10-4, I=0.044, ""mixed"" constant",O5,Approximate,H19,,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5493,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,8.93,25.3,"I=0.022-0.11, extrapolated to I=0",O5,Approximate,H19,,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5493,c1ccc(C2=NCCN2)nc1,"InChI=1S/C8H9N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-4H,5-6H2,(H,10,11)",pKaH1,8.68,35.2,"I=0.044, ""mixed"" constant",O5,Approximate,H19,,,"2-Imidazoline, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5494,c1cnoc1,InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H,pKaH1,-2.03,20,"C=0.026M, in aq. H2SO4 solutions +(This is a more reliable value than that given in entry 1434)",O6,Uncertain,B86,," For determinations of isoxazole and some of its derivatives using the indicator method in glacial acetic acid, see ref.B63",Isoxazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5495,CC(=O)OC1CC(c2ccccc2)=NO1,"InChI=1S/C11H11NO3/c1-8(13)14-11-7-10(12-15-11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3",pKaH1,-3.67,,,O,,S42,,,"isoxazole, 5-acetoxy-4,5-dihydro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5496,Cc1noc(C)c1Cc1ccccc1,"InChI=1S/C12H13NO/c1-9-12(10(2)14-13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3",pKaH1,-1.6,,,O,,S42,,,"isoxazole, 4-benzyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5497,Cc1noc(C)c1Br,InChI=1S/C5H6BrNO/c1-3-5(6)4(2)8-7-3/h1-2H3,pKaH1,-2.32,,,O,,S42,,,"isoxazole, 4-bromo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5498,Brc1c(-c2ccccc2)noc1-c1ccccc1,InChI=1S/C15H10BrNO/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H,pKaH1,-5.14,,,O,,S42,,,"isoxazole, 4-bromo-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5499,Brc1cc(-c2ccccc2)on1,InChI=1S/C9H6BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-6H,pKaH1,-6.68,,,O,,S42,,,"isoxazole, 3-bromo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5500,Brc1cnoc1-c1ccccc1,InChI=1S/C9H6BrNO/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,pKaH1,-5.58,,,O,,S42,,,"isoxazole, 4-bromo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5501,Cc1noc(C)c1Cl,InChI=1S/C5H6ClNO/c1-3-5(6)4(2)8-7-3/h1-2H3,pKaH1,-2.48,,,O,,S42,,,"isoxazole, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5502,Clc1c(-c2ccccc2)noc1-c1ccccc1,InChI=1S/C15H10ClNO/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H,pKaH1,-5.2,,,O,,S42,,,"isoxazole, 4-chloro-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5503,Cc1noc(-c2ccccc2)c1Cl,"InChI=1S/C10H8ClNO/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-4.35,,,O,,S42,,,"isoxazole, 4-chloro-3-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5504,Clc1noc(-c2ccccc2)c1Cl,InChI=1S/C9H5Cl2NO/c10-7-8(13-12-9(7)11)6-4-2-1-3-5-6/h1-5H,pKaH1,-7.66,,,O,,S42,,,"isoxazole, 3,4-dichloro-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5505,c1ccc(C2=NOC(c3ccccc3)C2)cc1,"InChI=1S/C15H13NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-10,15H,11H2",pKaH1,-3.28,,,O,,S42,,,"isoxazole, 4,5-dihydro-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5506,Cc1c(C)n(C)oc1=O,InChI=1S/C6H9NO2/c1-4-5(2)7(3)9-6(4)8/h1-3H3,pKaH1,-1.58,not_stated,C=10-3,O6,Uncertain,B63,,,"isoxazole, 2,5-dihydro-2,3,4-trimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5507,Cc1cc(C)on1,"InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3",pKaH1,-1.26,,,O,,S42,,,"isoxazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5508,Cc1noc(C)c1[N+](=O)[O-],InChI=1S/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3,pKaH1,-3.72,,,O,,S42,,,"isoxazole, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5509,c1ccc(-c2cc(-c3ccccc3)on2)cc1,InChI=1S/C15H11NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,pKaH1,-3.24,,,O,,S42,,,"isoxazole, 3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5510,Cc1noc(C)c1I,InChI=1S/C5H6INO/c1-3-5(6)4(2)8-7-3/h1-2H3,pKaH1,-2.06,,,O,,S42,,,"isoxazole, 4-iodo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5511,COC(=O)Cc1c(C)noc1C,"InChI=1S/C8H11NO3/c1-5-7(4-8(10)11-3)6(2)12-9-5/h4H2,1-3H3",pKaH1,-1.82,,,O,,S42,,,"isoxazole, 4-methoxycarbonylmethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5512,Cc1c(-c2ccccc2)noc1-c1ccccc1,"InChI=1S/C16H13NO/c1-12-15(13-8-4-2-5-9-13)17-18-16(12)14-10-6-3-7-11-14/h2-11H,1H3",pKaH1,-3.18,,,O,,S42,,,"isoxazole, 4-methyl-3,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5513,Cc1cc(-c2ccccc2)on1,"InChI=1S/C10H9NO/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3",pKaH1,-2.45,,,O,,S42,,,"isoxazole, 3-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5514,c1ccc(-c2ccon2)cc1,InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-11-10-9/h1-7H,pKaH1,-3.18,,,O,,S42,,,"isoxazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5515,c1ccc(-c2ccno2)cc1,InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,pKaH1,-3.22,,,O,,S42,,,"isoxazole, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5516,Cc1noc(C)c1C,InChI=1S/C6H9NO/c1-4-5(2)7-8-6(4)3/h1-3H3,pKaH1,-0.76,,,O,,S42,,,"isoxazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,9.108,0,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.978,5,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.85,10,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.727,15,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.608,20,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.492,25,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.38,30,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.268,35,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.161,40,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,8.056,45,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5517,C1COCCN1,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",pKaH1,7.955,50,I=0.01 to 0.10,E1a,Reliable,H34,,,Morpholine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,9.56,10,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.29,10,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,9.39,20,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.62,20,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,9.15,30,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.06,30,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH1,8.94,40,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5518,NCCN1CCOCC1,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,pKaH2,4.13,40,Insufficient details,E,Uncertain,B37,,,"morpholine, N-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5519,O=C(O)CN1CCOCC1,"InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)",pKaH1,1.91,25,C=0.02M,E3bg,Approximate,R9,,,"morpholine, N-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5519,O=C(O)CN1CCOCC1,"InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)",pKa1,7.53,25,C=0.02M,E3bg,Approximate,R9,,,"morpholine, N-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5520,CCOC(=O)CN1CCOCC1,"InChI=1S/C8H15NO3/c1-2-12-8(10)7-9-3-5-11-6-4-9/h2-7H2,1H3",pKaH1,5.03,25,C=0.02M,E3bg,Approximate,R9,,,"morpholine, N-ethoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5521,CC(C)CN1CCOCC1,"InChI=1S/C8H17NO/c1-8(2)7-9-3-5-10-6-4-9/h8H,3-7H2,1-2H3",pKaH1,7.82,25,,E3bg,Uncertain,S48,,,"morpholine, N-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.45,25,"Rapid titration, decomposes in acid",E3bg,Uncertain,S48,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.4,25,"Acetate buffer, pH 4.5",O,Uncertain,S48,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.47,25,"From absorbance changes in phosphate buffers, I=0.1",KIN,Uncertain,S47,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.24,39.6,"From absorbance changes in phosphate buffers, I=0.1",KIN,Uncertain,S47,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5522,CC(C)=CN1CCOCC1,"InChI=1S/C8H15NO/c1-8(2)7-9-3-5-10-6-4-9/h7H,3-6H2,1-2H3",pKaH1,5.09,50.65,"From absorbance changes in phosphate buffers, I=0.1",KIN,Uncertain,S47,,,"morpholine, N-(2-methylprop-1-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5523,CCCCCN1CCOCC1,"InChI=1S/C9H19NO/c1-2-3-4-5-10-6-8-11-9-7-10/h2-9H2,1H3",pKaH1,7.69,20,C=0.001M,E3bg,Approximate,B84,,,"morpholine, N-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5524,CN(C1=NCCCO1)c1ccccc1,"InChI=1S/C11H14N2O/c1-13(10-6-3-2-4-7-10)11-12-8-5-9-14-11/h2-4,6-7H,5,8-9H2,1H3",pKaH1,10.71,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Oxazine, 5,6-dihydro-2-(N-methyl)phenylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5525,c1ccc(NC2=NCCCO2)cc1,"InChI=1S/C10H12N2O/c1-2-5-9(6-3-1)12-10-11-7-4-8-13-10/h1-3,5-6H,4,7-8H2,(H,11,12)",pKaH1,9.33,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Oxazine, 5,6-dihydro-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5526,CN1CCCOC1=Nc1ccccc1,"InChI=1S/C11H14N2O/c1-13-8-5-9-14-11(13)12-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3",pKaH1,9.08,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Oxazine, 2,3,5,6-tetrahydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5527,c1cocn1,InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H,pKaH1,0.8,33,From plot of chemical shift versus Ho,NMR,Uncertain,B86,,,Oxazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5528,CC(=NO)c1nc(C)oc1C,"InChI=1S/C7H10N2O2/c1-4(9-10)7-5(2)11-6(3)8-7/h10H,1-3H3",pKaH1,1.28,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-acetoxime-2,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl +perrin_supp5529,CC(=NO)c1ocnc1C,"InChI=1S/C6H8N2O2/c1-4-6(5(2)8-9)10-3-7-4/h3,9H,1-2H3",pKaH1,0.18,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-acetoxime-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl +perrin_supp5530,CC(=O)c1nc(C)oc1C,InChI=1S/C7H9NO2/c1-4(9)7-5(2)10-6(3)8-7/h1-3H3,pKaH1,0.2,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-acetyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5532,CC(=O)c1ocnc1C,"InChI=1S/C6H7NO2/c1-4-6(5(2)8)9-3-7-4/h3H,1-2H3",pKaH1,-0.97,20,Ho scale,O6,Uncertain,B86,,,"oxazole, 5-acetyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5533,O=C(O)c1ncc(-c2ccc(Cl)cc2)o1,"InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)8-5-12-9(15-8)10(13)14/h1-5H,(H,13,14)",pKaH1,-1.81,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 2-carboxy-5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5533,O=C(O)c1ncc(-c2ccc(Cl)cc2)o1,"InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)8-5-12-9(15-8)10(13)14/h1-5H,(H,13,14)",pKa1,1.68,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 2-carboxy-5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl +perrin_supp5534,Cc1nc(C(=O)O)c(C)o1,"InChI=1S/C6H7NO3/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)",pKaH1,0.27,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-carboxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5534,Cc1nc(C(=O)O)c(C)o1,"InChI=1S/C6H7NO3/c1-3-5(6(8)9)7-4(2)10-3/h1-2H3,(H,8,9)",pKa1,4.17,20,I=0.01,O5,Approximate,B86,,,"oxazole, 4-carboxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5535,Cc1nc(C)c(C(=O)O)o1,"InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)",pKaH1,0.38,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 5-carboxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5535,Cc1nc(C)c(C(=O)O)o1,"InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)",pKa1,3.08,20,I=0.01,O5,Approximate,B86,,,"oxazole, 5-carboxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5536,O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,"InChI=1S/C16H11NO3/c18-16(19)13-14(11-7-3-1-4-8-11)20-15(17-13)12-9-5-2-6-10-12/h1-10H,(H,18,19)",pKaH1,-1.32,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 4-carboxy-2,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5536,O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,"InChI=1S/C16H11NO3/c18-16(19)13-14(11-7-3-1-4-8-11)20-15(17-13)12-9-5-2-6-10-12/h1-10H,(H,18,19)",pKa1,3.4,20,I=0.01,O5,Approximate,B86,,,"oxazole, 4-carboxy-2,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5537,O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1,"InChI=1S/C16H11NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10H,(H,18,19)",pKaH1,-1.44,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 5-carboxy-2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5537,O=C(O)c1oc(-c2ccccc2)nc1-c1ccccc1,"InChI=1S/C16H11NO3/c18-16(19)14-13(11-7-3-1-4-8-11)17-15(20-14)12-9-5-2-6-10-12/h1-10H,(H,18,19)",pKa1,~2.4,20,I=0.01,O5,Uncertain,B86,,,"oxazole, 5-carboxy-2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5538,Cc1nc(C(=O)O)co1,"InChI=1S/C5H5NO3/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)",pKaH1,-0.66,20,Ho scale,O6,Uncertain,B86,,,"oxazole, 4-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5538,Cc1nc(C(=O)O)co1,"InChI=1S/C5H5NO3/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)",pKa1,3.59,20,I=0.01,O5,Approximate,B86,,,"oxazole, 4-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5539,Cc1ncoc1C(=O)O,"InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)",pKaH1,-0.72,20,H.° scale,O6,Uncertain,B86,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5539,Cc1ncoc1C(=O)O,"InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)",pKa1,2.88,20,I=0.01,O5,Approximate,B86,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5539,Cc1ncoc1C(=O)O,"InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)",pKaH1,1.09,25,C=0.01M,E3bg,Very uncertain,H1,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5539,Cc1ncoc1C(=O)O,"InChI=1S/C5H5NO3/c1-3-4(5(7)8)9-2-6-3/h2H,1H3,(H,7,8)",pKa1,2.88,25,C=0.01M,E3bg,Uncertain,H1,,,"oxazole, 5-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), +perrin_supp5540,O=C(O)c1ncc(-c2ccccc2)o1,"InChI=1S/C10H7NO3/c12-10(13)9-11-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)",pKaH1,-1.87,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B86,,,"oxazole, 2-carboxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5540,O=C(O)c1ncc(-c2ccccc2)o1,"InChI=1S/C10H7NO3/c12-10(13)9-11-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)",pKa1,1.78,20,"Ho scale, aq. HCl solutions",O5,Approximate,B86,,,"oxazole, 2-carboxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl +perrin_supp5541,Clc1ccc(-c2cnco2)cc1,InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,pKaH1,0.16,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-p-chlorophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5542,CC(=C(C#N)C#N)c1oc(C)nc1C,InChI=1S/C10H9N3O/c1-6(9(4-11)5-12)10-7(2)13-8(3)14-10/h1-3H3,pKaH1,-0.33,20,"C=2x10-5M, in aq. HCl solutions",O6,Uncertain,G10,,,"oxazole, 5-(ββ-dicyano-α-methylvinyl)-2,4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl +perrin_supp5543,Cc1coc(C)n1,"InChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3",pKaH1,2.86,20,I=0.01,O5,Approximate,B86,,,"oxazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5544,Cc1ncoc1C,"InChI=1S/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3",pKaH1,2.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp5545,Cc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)o1,"InChI=1S/C11H10N2O3/c1-7-11(16-8(2)12-7)9-3-5-10(6-4-9)13(14)15/h3-6H,1-2H3",pKaH1,1.69,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 2,4-dimethyl-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5546,Cc1nc(C)c(-c2ccccc2)o1,"InChI=1S/C11H11NO/c1-8-11(13-9(2)12-8)10-6-4-3-5-7-10/h3-7H,1-2H3",pKaH1,2.4,20,I=0.01,O5,Approximate,B86,,,"oxazole, 2,4-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5547,CCOC(=O)c1nc(C)oc1C,"InChI=1S/C8H11NO3/c1-4-11-8(10)7-5(2)12-6(3)9-7/h4H2,1-3H3",pKaH1,0.15,20,"C=6x10-5M, in aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-ethoxycarbonyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5548,CCOC(=O)c1oc(C)nc1C,"InChI=1S/C8H11NO3/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3",pKaH1,0.28,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-ethoxycarbonyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5549,CCOC(=O)c1coc(C)n1,"InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3",pKaH1,-0.89,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 4-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5550,CCOC(=O)c1ocnc1C,"InChI=1S/C7H9NO3/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3",pKaH1,-0.89,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5550,CCOC(=O)c1ocnc1C,"InChI=1S/C7H9NO3/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3",pKaH1,0.83,25,C=0.01M,E3bg,Very uncertain,H1,,,"oxazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5551,COC(=O)c1ocnc1C,"InChI=1S/C6H7NO3/c1-4-5(6(8)9-2)10-3-7-4/h3H,1-2H3",pKaH1,-1,20,"Ho scales, aq. Hcl solutions",O6,Uncertain,B86,,,"oxazole, 5-methoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl +perrin_supp5552,COc1ccc(-c2cnco2)cc1,"InChI=1S/C10H9NO2/c1-12-9-4-2-8(3-5-9)10-6-11-7-13-10/h2-7H,1H3",pKaH1,0.7,20,"C=6x10-5M, in aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5553,Cc1cocn1,"InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,1.24,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp5553,Cc1cocn1,"InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,1.07,25,C=0.01M,E3bg,Uncertain,H1,,,"oxazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5554,Cc1ncoc1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H8N2O3/c1-7-10(15-6-11-7)8-2-4-9(5-3-8)12(13)14/h2-6H,1H3",pKaH1,0.39,20,"Ho scale, aq. HCl solutions",O6,Approximate,B86,,,"oxazole, 4-methyl-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5555,Cc1ncoc1-c1ccccc1,"InChI=1S/C10H9NO/c1-8-10(12-7-11-8)9-5-3-2-4-6-9/h2-7H,1H3",pKaH1,1.09,20,"Ho scale, aq. HCl solutions",O5,Approximate,B86,,,"oxazole, 4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp5556,O=[N+]([O-])c1ccc(-c2cnoc2)cc1,InChI=1S/C9H6N2O3/c12-11(13)9-3-1-7(2-4-9)8-5-10-14-6-8/h1-6H,pKaH1,-1.21,20,In aq. HCl solutions,O6,Uncertain,G10,,,"oxazole, 4-(p-nitro)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl +perrin_supp5557,O=[N+]([O-])c1ccc(-c2cnco2)cc1,InChI=1S/C9H6N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-10-6-14-9/h1-6H,pKaH1,-0.19,20,"C=4x10-5M, in aq. HCl solutions",O6,Uncertain,B86,,,"oxazole, 5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5558,c1ccc(-c2cocn2)cc1,InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-11-7-10-9/h1-7H,pKaH1,-1.21,20,Ho scale,O6,Uncertain,B86,,,"oxazole, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5559,c1ccc(-c2cnco2)cc1,InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,pKaH1,0.26,20,C=2.7x10-5M in aq. HCl solutions,O6,Approximate,B86,,,"oxazole, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp5560,Cc1nc(C)c(C)o1,InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3,pKaH1,3.51,20,I=0.01,O5,Approximate,B86,,,"oxazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5561,CN1C(=N)OC(c2ccccc2)C1=O,"InChI=1S/C10H10N2O2/c1-12-9(13)8(14-10(12)11)7-5-3-2-4-6-7/h2-6,8,11H,1H3",pKaH1,3.8,21,I=0.25,O,Uncertain,N4,,,"oxazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5562,CN1CCOC1=Nc1ccccc1,"InChI=1S/C10H12N2O/c1-12-7-8-13-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",pKaH1,7.22,21,I=0.11,O,Uncertain,N4,,,"oxazolidine, 3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.407,0,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.816,0,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.259,5,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.712,5,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,10.126,10,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.614,10,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.996,15,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.518,15,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.864,20,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.424,20,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.731,25,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.333,25,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.609,30,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.246,30,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.485,35,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.153,35,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.367,40,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.066,40,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.252,45,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,4.981,45,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.142,50,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,4.896,50,(m) I=0.01 to 0.10,E1a,Reliable,H36,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH1,9.72,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,P5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKaH2,5.6,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,P5,,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKb1,4.19,,"I=0.1(KCl), ""mixed"" constants",,,D18,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, +perrin_supp5572,C1CNCCN1,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",pKb2,8.43,,"I=0.1(KCl), ""mixed"" constants",,,D18,Thermodynamic quantities are derived from the results,,Piperazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, +perrin_supp5574,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH2,-6.25,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B70,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5574,c1cnccn1,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,pKaH2,-6.6,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Pyrazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp5575,NCc1nccnc1N,"InChI=1S/C5H8N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,3,6H2,(H2,7,9)",pKaH1,8.4,20,C=0.001M,E3bg,Approximate,A21,,,"pyrazine, 2-amino-3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5575,NCc1nccnc1N,"InChI=1S/C5H8N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,3,6H2,(H2,7,9)",pKaH2,2.05,20,C=8x10-5M,O5,Approximate,A21,,,"pyrazine, 2-amino-3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5576,CNc1nc(N)cnc1C(N)=O,"InChI=1S/C6H9N5O/c1-9-6-4(5(8)12)10-2-3(7)11-6/h2H,1H3,(H2,8,12)(H3,7,9,11)",pKaH1,2.48,20,I=0.01,O5,Approximate,B89,,,"pyrazine, 5-amino-2-carbamoyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5577,Nc1ncc(Cl)nc1C=O,"InChI=1S/C5H4ClN3O/c6-4-1-8-5(7)3(2-10)9-4/h1-2H,(H2,7,8)",pKaH1,-0.68,20,"Ho scale, aq. HCl solutions",O6,Uncertain,A16,,,"pyrazine, 2-amino-5-chloro-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5578,Nc1nc(Cl)cnc1C=O,"InChI=1S/C5H4ClN3O/c6-4-1-8-3(2-10)5(7)9-4/h1-2H,(H2,7,9)",pKaH1,-1.64,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A16,,,"pyrazine, 2-amino-6-chloro-3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5579,N#Cc1nccnc1N,"InChI=1S/C5H4N4/c6-3-4-5(7)9-2-1-8-4/h1-2H,(H2,7,9)",pKaH1,-0.43,20,"C=1.5x10-4M, Ho scale",O6,Uncertain,A21,,,"pyrazine, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5581,CCOC(=O)NCc1nccnc1N,"InChI=1S/C8H12N4O2/c1-2-14-8(13)12-5-6-7(9)11-4-3-10-6/h3-4H,2,5H2,1H3,(H2,9,11)(H,12,13)",pKaH1,2.8,20,C=5x10-4M I=0.01,O5,Approximate,A21,,,"pyrazine, 2-amino-3-ethoxycarbonylaminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5582,Nc1nc(O)cnc1C=O,"InChI=1S/C5H5N3O2/c6-5-3(2-9)7-1-4(10)8-5/h1-2H,(H3,6,8,10)",pKaH1,-1.34,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B90,,,"pyrazine, 3-amino-2-formyl-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5583,CNc1nc(O)cnc1C(N)=O,"InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)",pKaH1,-0.92,20,Ho scale,O6,Uncertain,B90,,,"pyrazine, 2-carbamoyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5583,CNc1nc(O)cnc1C(N)=O,"InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)",pKa1,7.48,20,I=0.01,O5,Uncertain,B90,,,"pyrazine, 2-carbamoyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5584,Nc1cnc(C=O)c(N)n1,"InChI=1S/C5H6N4O/c6-4-1-8-3(2-10)5(7)9-4/h1-2H,(H4,6,7,9)",pKaH1,1.57,20,"Ho scale, aq. HCl solutions",O6,Approximate,B89,,,"pyrazine, 3,5-diamino-2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5585,CNc1nc(O)cnc1C=O,"InChI=1S/C6H7N3O2/c1-7-6-4(3-10)8-2-5(11)9-6/h2-3H,1H3,(H2,7,9,11)",pKaH1,-1.05,20,H. scale,O6,Uncertain,B90,,,"pyrazine, 2-formyl-5-hydroxy-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5586,CS(=O)c1cnccn1,"InChI=1S/C5H6N2OS/c1-9(8)5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,-1.48,20,"C=5x10-5M, in aq. H2SO4 solutions. Ho scale",O6,Uncertain,B23,,,"pyrazine, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5587,CS(=O)(=O)c1cnccn1,"InChI=1S/C5H6N2O2S/c1-10(8,9)5-4-6-2-3-7-5/h2-4H,1H3",pKaH1,-2.47,20,"C=8x10-5M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B21,,,"pyrazine, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5588,[O-][n+]1ccncc1,InChI=1S/C4H4N2O/c7-6-3-1-5-2-4-6/h1-4H,pKaH1,0.05,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,Pyrazine 1-oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5589,Nc1c[n+]([O-])ccn1,"InChI=1S/C4H5N3O/c5-4-3-7(8)2-1-6-4/h1-3H,(H2,5,6)",pKaH1,1.5,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5589,Nc1c[n+]([O-])ccn1,"InChI=1S/C4H5N3O/c5-4-3-7(8)2-1-6-4/h1-3H,(H2,5,6)",pKaH2,-1.92,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5590,[O-][n+]1ccnc(Cl)c1,InChI=1S/C4H3ClN2O/c5-4-3-7(8)2-1-6-4/h1-3H,pKaH1,-1.05,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5591,N#Cc1c[n+]([O-])ccn1,"InChI=1S/C5H3N3O/c6-3-5-4-8(9)2-1-7-5/h1-2,4H",pKaH1,-1.12,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5592,CN(C)c1c[n+]([O-])ccn1,"InChI=1S/C6H9N3O/c1-8(2)6-5-9(10)4-3-7-6/h3-5H,1-2H3",pKaH1,1.34,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5592,CN(C)c1c[n+]([O-])ccn1,"InChI=1S/C6H9N3O/c1-8(2)6-5-9(10)4-3-7-6/h3-5H,1-2H3",pKaH2,-1.77,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5593,COc1c[n+]([O-])ccn1,"InChI=1S/C5H6N2O2/c1-9-5-4-7(8)3-2-6-5/h2-4H,1H3",pKaH1,-0.45,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5594,Cc1c[n+]([O-])ccn1,"InChI=1S/C5H6N2O/c1-5-4-7(8)3-2-6-5/h2-4H,1H3",pKaH1,0.46,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5595,[O-][n+]1ccnc(N2CCCCC2)c1,"InChI=1S/C9H13N3O/c13-12-7-4-10-9(8-12)11-5-2-1-3-6-11/h4,7-8H,1-3,5-6H2",pKaH1,1.34,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5595,[O-][n+]1ccnc(N2CCCCC2)c1,"InChI=1S/C9H13N3O/c13-12-7-4-10-9(8-12)11-5-2-1-3-6-11/h4,7-8H,1-3,5-6H2",pKaH2,-1.8,25,Aq. H2SO4 solutions,O6,Uncertain,P10,,,"pyrazine 1-oxide, 3-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,H2SO4 +perrin_supp5596,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKaH1,2.52,20,,E3bg,Approximate,G20,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5596,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKaH1,2.52,,No details,E,Uncertain,J1,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5596,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKaH1,2.61,not stated,No details,"E, g",Uncertain,H22,,,Pyrazole,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.337,15,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.258,20,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.184,25,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.108,30,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.039,35,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,3.966,40,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,3.896,45,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,3.832,50,"C=0.01M, I=0.02(HCl, KCl)",E3ag,Approximate,K31,,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH1,4.21,25,"C=0.01M, I=0.02(HCl, KCl)",O5,Uncertain,P21,Thermodynamic quantities are derived from the results,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH2,-1.45,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P21,Thermodynamic quantities are derived from the results,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5597,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",pKaH2,-1.26,25,HA scale,O6,Uncertain,P21,Thermodynamic quantities are derived from the results,,"pyrazole, 4-amino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5598,CCn1nc(C)c(N)c1C,"InChI=1S/C7H13N3/c1-4-10-6(3)7(8)5(2)9-10/h4,8H2,1-3H3",pKaH1,4.63,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1-ethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5598,CCn1nc(C)c(N)c1C,"InChI=1S/C7H13N3/c1-4-10-6(3)7(8)5(2)9-10/h4,8H2,1-3H3",pKaH2,2.2,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1-ethyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5599,Cn1ncc([N+](=O)[O-])c1N,"InChI=1S/C4H6N4O2/c1-7-4(5)3(2-6-7)8(9)10/h2H,5H2,1H3",pKaH1,-0.62,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"pyrazole, 5-amino-1-methyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5600,CCCCCn1nc(C)cc1N,"InChI=1S/C9H17N3/c1-3-4-5-6-12-9(10)7-8(2)11-12/h7H,3-6,10H2,1-2H3",pKaH1,4.83,20,C=0.0025M,E3bg,Uncertain,T1,,,"pyrazole, 5-amino-3-methyl-1-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5601,Cc1cc(N)n(-c2ccccc2)n1,"InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3",pKaH1,3.95,20,C=0.0025M,E,,G26,,,"pyrazole, 5-amino-3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5602,Nc1n[nH]cc1[N+](=O)[O-],"InChI=1S/C3H4N4O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H3,4,5,6)",pKaH1,-0.47,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"pyrazole, 3-amino-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5603,Nc1ccn(-c2ccccc2)n1,"InChI=1S/C9H9N3/c10-9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H2,10,11)",pKaH1,2.96,20,C=0.0025M,E3bg,Approximate,T1,,,"pyrazole, 3-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5604,Nc1cnn(-c2ccccc2)c1,"InChI=1S/C9H9N3/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,10H2",pKaH1,4.8,20,C=0.0025M,E3bg,Uncertain,T1,,,"pyrazole, 4-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5605,Nc1ccnn1-c1ccccc1,"InChI=1S/C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2",pKaH1,3.14,20,Extrapolation from results in aqueous ethanol,E3bg,Uncertain,T1,,,"pyrazole, 5-amino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,aqueous ethanol +perrin_supp5606,Cc1nn(C)c(C)c1N,"InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3",pKaH1,4.63,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5606,Cc1nn(C)c(C)c1N,"InChI=1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3",pKaH2,2.1,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-amino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5607,Brc1cn[nH]c1,"InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)",pKaH1,0.64,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5608,Cc1c(Br)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H11BrN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3",pKaH1,-0.42,25,"Ho scale, aq. HCl solutions",O6,Uncertain,P21,,,"pyrazole, 4-bromo-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5609,BrC1=NNC2(CCCC2)C1,"InChI=1S/C7H11BrN2/c8-6-5-7(10-9-6)3-1-2-4-7/h10H,1-5H2",pKaH1,2.68,20,,E3bg,Approximate,E17,,,"pyrazole, 3-bromo-4,5-dihydro-5,5-pentamethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5610,BrC1=NNC2(CCC2)C1,"InChI=1S/C6H9BrN2/c7-5-4-6(9-8-5)2-1-3-6/h9H,1-4H2",pKaH1,2.7,20,,E3bg,Approximate,E17,,,"pyrazole, 3-bromo-4,5-dihydro-5,5-tetramethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5611,Cc1nn(C)cc1Br,"InChI=1S/C5H7BrN2/c1-4-5(6)3-8(2)7-4/h3H,1-2H3",pKaH1,0.87,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5612,Cc1c(Br)cnn1C,"InChI=1S/C5H7BrN2/c1-4-5(6)3-7-8(4)2/h3H,1-2H3",pKaH1,0.91,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5613,Cc1n[nH]c(C)c1Br,"InChI=1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)",pKaH1,2.3,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5614,Cc1cc(Br)n(C)n1,"InChI=1S/C5H7BrN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3",pKaH1,1.2,20,,O6,Approximate,E16,,,"pyrazole, 5-bromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5615,CCc1n[nH]cc1Br,"InChI=1S/C5H7BrN2/c1-2-5-4(6)3-7-8-5/h3H,2H2,1H3,(H,7,8)",pKaH1,1.53,20,,O6,Uncertain,E16,,,"pyrazole, 4-bromo-3(5)-ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5616,Cc1c[nH]nc1Br,"InChI=1S/C4H5BrN2/c1-3-2-6-7-4(3)5/h2H,1H3,(H,6,7)",pKaH1,0.24,20,,O6,Uncertain,E16,,,"pyrazole, 3(5)-bromo-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5617,Cc1cc(Br)n[nH]1,"InChI=1S/C4H5BrN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)",pKaH1,0.45,20,,O6,Approximate,G20,,,"pyrazole, 3(5)-bromo-5(3)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5618,Cn1cc(Br)cn1,"InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3",pKaH1,0.18,20,,O6,Uncertain,E16,,,"pyrazole, 4-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5619,Cc1n[nH]cc1Br,"InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)",pKaH1,1.46,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5620,Cc1n[nH]c(-c2ccccc2)c1Br,"InChI=1S/C10H9BrN2/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)",pKaH1,1.2,20,,O6,Uncertain,E16,,,"pyrazole, 4-bromo-3(5)-methyl-5(3)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5621,Brc1cnn(-c2ccccc2)c1,InChI=1S/C9H7BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,pKaH1,-1.32,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-bromo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5622,Brc1cn[nH]c1-c1ccccc1,"InChI=1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)",pKaH1,0.3,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-3(5)phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5623,Cc1nn(C)c(C)c1Br,InChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3,pKaH1,1.78,20,,O6,Approximate,E16,,,"pyrazole, 4-bromo-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5624,CC(C)(C)n1cccn1,"InChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3",pKaH1,2,20,,O6,Approximate,G20,,,"pyrazole, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5624,CC(C)(C)n1cccn1,"InChI=1S/C7H12N2/c1-7(2,3)9-6-4-5-8-9/h4-6H,1-3H3",pKaH1,1.95,20,,E3bg,Approximate,G20,,,"pyrazole, N-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5625,CC(C)(C)c1cc[nH]n1,"InChI=1S/C7H12N2/c1-7(2,3)6-4-5-8-9-6/h4-5H,1-3H3,(H,8,9)",pKaH1,3.3,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5)-t-butyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5626,CC(C)(C)C1=NNCC1,"InChI=1S/C7H14N2/c1-7(2,3)6-4-5-8-9-6/h8H,4-5H2,1-3H3",pKaH1,5.27,20,"delta pk/delta t = -0.0144, from 5 to 50 deg. C",E3bg,Approximate,G20,,,"pyrazole, 3-t-butyl-4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5626,CC(C)(C)C1=NNCC1,"InChI=1S/C7H14N2/c1-7(2,3)6-4-5-8-9-6/h8H,4-5H2,1-3H3",pKaH1,5.35,20,"delta pk/delta t = -0.0144, from 5 to 50 deg. C",E3bg,Approximate,E17,,,"pyrazole, 3-t-butyl-4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5627,CC(C)(C)C1=NN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,"InChI=1S/C13H15N5O6/c1-13(2,3)11-4-5-15(14-11)12-9(17(21)22)6-8(16(19)20)7-10(12)18(23)24/h6-7H,4-5H2,1-3H3",pKaH1,-4.25,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 3-t-butyl-4,5-dihydro-1-(2,4,6-trinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5628,CC(C)(C)c1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,"InChI=1S/C13H14N4O4/c1-13(2,3)12-6-7-15(14-12)10-5-4-9(16(18)19)8-11(10)17(20)21/h4-8H,1-3H3",pKaH1,-0.6,20,In aq.H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3-t-butyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,aq.H2SO4 +perrin_supp5629,Clc1cc[nH]n1,"InChI=1S/C3H3ClN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)",pKaH1,-0.48,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3(5)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5630,Clc1cn[nH]c1,"InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)",pKaH1,0.6,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5631,Cc1n[nH]c(C)c1Cl,"InChI=1S/C5H7ClN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)",pKaH1,2.22,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5632,CCc1n[nH]cc1Cl,"InChI=1S/C5H7ClN2/c1-2-5-4(6)3-7-8-5/h3H,2H2,1H3,(H,7,8)",pKaH1,1.5,20,,O6,Uncertain,E16,,,"pyrazole, 4-chloro-3(5)-ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5633,Cc1cc(Cl)n[nH]1,"InChI=1S/C4H5ClN2/c1-3-2-4(5)7-6-3/h2H,1H3,(H,6,7)",pKaH1,0.3,20,,O6,Uncertain,E16,,,"pyrazole, 3(5)-chloro-5(3)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5634,Cc1n[nH]cc1Cl,"InChI=1S/C4H5ClN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)",pKaH1,1.42,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5635,Clc1cnn(-c2ccccc2)c1,InChI=1S/C9H7ClN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,pKaH1,-1.4,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-chloro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5636,Clc1c[nH]nc1-c1ccccc1,"InChI=1S/C9H7ClN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)",pKaH1,0.26,20,,O6,Approximate,E16,,,"pyrazole, 4-chloro-3(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5637,CCc1[nH]nc(C2CCC2)c1C,"InChI=1S/C10H16N2/c1-3-9-7(2)10(12-11-9)8-5-4-6-8/h8H,3-6H2,1-2H3,(H,11,12)",pKaH1,4.4,,No details,E,Uncertain,J1,,,"pyrazole, 3-cyclobutyl-5-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5638,CCc1[nH]nc(C2CCCC2)c1C,"InChI=1S/C11H18N2/c1-3-10-8(2)11(13-12-10)9-6-4-5-7-9/h9H,3-7H2,1-2H3,(H,12,13)",pKaH1,4.47,,No details,E,Uncertain,J1,,,"pyrazole, 3-cyclopentyl-5-ethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5639,c1cc(C2CC2)n[nH]1,"InChI=1S/C6H8N2/c1-2-5(1)6-3-4-7-8-6/h3-5H,1-2H2,(H,7,8)",pKaH1,3.1,20,No details,E3bg,Approximate,E16,,,"pyrazole, 3(5)-cyclopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5639,c1cc(C2CC2)n[nH]1,"InChI=1S/C6H8N2/c1-2-5(1)6-3-4-7-8-6/h3-5H,1-2H2,(H,7,8)",pKaH1,3.3,,No details,E,Uncertain,J1,,,"pyrazole, 3(5)-cyclopropyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5640,CCc1[nH]nc(C2CC2)c1C,"InChI=1S/C9H14N2/c1-3-8-6(2)9(11-10-8)7-4-5-7/h7H,3-5H2,1-2H3,(H,10,11)",pKaH1,4.3,20,No details,E3bg,Approximate,E16,,,"pyrazole, 3(5)-cyclopropyl-5(3)-ethyl-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5640,CCc1[nH]nc(C2CC2)c1C,"InChI=1S/C9H14N2/c1-3-8-6(2)9(11-10-8)7-4-5-7/h7H,3-5H2,1-2H3,(H,10,11)",pKaH1,4.3,,No details,E,Uncertain,J1,,,"pyrazole, 3(5)-cyclopropyl-5(3)-ethyl-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5641,Brc1c[nH]nc1Br,"InChI=1S/C3H2Br2N2/c4-2-1-6-7-3(2)5/h1H,(H,6,7)",pKaH1,-1.83,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3(5),4-dibromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5642,Cc1c(Br)c(Br)nn1C,InChI=1S/C5H6Br2N2/c1-3-4(6)5(7)8-9(3)2/h1-2H3,pKaH1,-1.52,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3,4-dibromo-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5643,Cc1nn(C)c(Br)c1Br,InChI=1S/C5H6Br2N2/c1-3-4(6)5(7)9(2)8-3/h1-2H3,pKaH1,-0.6,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4,5-dibromo-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5644,Cc1[nH]nc(Br)c1Br,"InChI=1S/C4H4Br2N2/c1-2-3(5)4(6)8-7-2/h1H3,(H,7,8)",pKaH1,-0.96,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3(5),4-dibromo-5(3)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5645,CCc1n[nH]c(CC)c1C,"InChI=1S/C8H14N2/c1-4-7-6(3)8(5-2)10-9-7/h4-5H2,1-3H3,(H,9,10)",pKaH1,4.51,20,No details,E3bg,Approximate,E16,,,"pyrazole, 3,5-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5645,CCc1n[nH]c(CC)c1C,"InChI=1S/C8H14N2/c1-4-7-6(3)8(5-2)10-9-7/h4-5H2,1-3H3,(H,9,10)",pKaH1,4.51,,No details,E,Uncertain,J1,,,"pyrazole, 3,5-diethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5646,C1=NNCC1,"InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2",pKaH1,4.62,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5647,CC1=NN(C)CC1,"InChI=1S/C5H10N2/c1-5-3-4-7(2)6-5/h3-4H2,1-2H3",pKaH1,4.85,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5648,CC1CC=NN1C,"InChI=1S/C5H10N2/c1-5-3-4-6-7(5)2/h4-5H,3H2,1-2H3",pKaH1,3.56,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5649,Cc1cc(=O)[nH]n1C,"InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8)",pKaH1,2.6,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5649,Cc1cc(=O)[nH]n1C,"InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8)",pKa1,8.91,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5650,Cc1cc(=O)n(C)[nH]1,"InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3",pKaH1,2.35,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-1,3-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5650,Cc1cc(=O)n(C)[nH]1,"InChI=1S/C5H8N2O/c1-4-3-5(8)7(2)6-4/h3,6H,1-2H3",pKa1,7.94,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-1,3-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5651,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.38,25,,O6,Approximate,P21,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5651,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.4,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5651,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,2.85,,No details,,,G27,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5651,Cc1cc(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKb,11.3,,No details,E,,E25,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp5652,Cc1cc(=O)n(C)n1-c1ccccc1,"InChI=1S/C11H12N2O/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.66,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5652,Cc1cc(=O)n(C)n1-c1ccccc1,"InChI=1S/C11H12N2O/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,2.49,,No details,,,G27,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5653,Cc1[nH]n(-c2ccccc2)c(=O)c1C,"InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3",pKaH1,1.39,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3,4-dimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5653,Cc1[nH]n(-c2ccccc2)c(=O)c1C,"InChI=1S/C11H12N2O/c1-8-9(2)12-13(11(8)14)10-6-4-3-5-7-10/h3-7,12H,1-2H3",pKa1,7.38,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3,4-dimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5654,CC1=NN(C)C(c2ccccc2)C1,"InChI=1S/C11H14N2/c1-9-8-11(13(2)12-9)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3",pKaH1,3.5,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,3-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5655,CC1=CC([SeH])N(c2ccccc2)N1C,"InChI=1S/C11H14N2Se/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8,11,14H,1-2H3",pKaH1,2.64,,,,,G27,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-2-phenyl-3-seleno-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5656,CC1=CC([SeH])N(C)N1c1ccccc1,"InChI=1S/C11H14N2Se/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8,11,14H,1-2H3",pKaH1,2.42,,,,,G27,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-1-phenyl-3-seleno-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5657,Cc1cc(=S)n(-c2ccccc2)n1C,"InChI=1S/C11H12N2S/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,2.49,,,,,G27,,,"pyrazole, 2,3-dihydro-1,5-dimethyl-2-phenyl-3-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5658,Cc1cc(=S)n(C)n1-c1ccccc1,"InChI=1S/C11H12N2S/c1-9-8-11(14)12(2)13(9)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,2.29,,,,,G27,,,"pyrazole, 2,3-dihydro-2,5-dimethyl-1-phenyl-3-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5659,Cc1cc(=N)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3/c1-9-8-11(12)14(13(9)2)10-6-4-3-5-7-10/h3-8,12H,1-2H3",pKaH1,10.4,,,,,G27,,,"pyrazole, 2,3-dihydro-3-imino-1,5-dimethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5660,Cc1cc(=N)n(C)n1-c1ccccc1,"InChI=1S/C11H13N3/c1-9-8-11(12)13(2)14(9)10-6-4-3-5-7-10/h3-8,12H,1-2H3",pKaH1,10.6,,,,,G27,,,"pyrazole, 2,3-dihydro-3-imino-2,5-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5661,Cc1c(I)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3",pKaH1,-0.34,25,"Ho scale, aq. Hcl solutions",O6,Uncertain,P21,,,"pyrazole, 2,3-dihydro-4-iodo-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl +perrin_supp5661,Cc1c(I)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3",pKaH1,-0.36,25,HA scale,O6,Uncertain,P21,,,"pyrazole, 2,3-dihydro-4-iodo-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp5662,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3",pKaH1,1.17,25,,O6,Approximate,P21,,,"pyrazole, 2,3-dihydro-4-isopropyl-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5663,CC1=NNCC1,"InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h5H,2-3H2,1H3",pKaH1,5.55,20,delta pK/delta t=-0.0114 from t=5 to 50 dec. C,E3bg,Approximate,G20,,,"pyrazole, 4,5-dihydro-3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5663,CC1=NNCC1,"InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h5H,2-3H2,1H3",pKaH1,5.6,20,delta pK/delta t=-0.0114 from t=5 to 50 dec. C,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5664,CC1C=NNC1,"InChI=1S/C4H8N2/c1-4-2-5-6-3-4/h2,4,6H,3H2,1H3",pKaH1,4.58,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5665,CC1CC=NN1,"InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h3-4,6H,2H2,1H3",pKaH1,4.3,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5666,CC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,"InChI=1S/C10H10N4O4/c1-7-4-5-12(11-7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-3,6H,4-5H2,1H3",pKaH1,-2.82,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-3-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5667,CC1CC=NN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H10N4O4/c1-7-4-5-11-12(7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-3,5-7H,4H2,1H3",pKaH1,-3.96,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-5-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5668,CC1=NN(c2ccc([N+](=O)[O-])cc2)CC1,"InChI=1S/C10H11N3O2/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)13(14)15/h2-5H,6-7H2,1H3",pKaH1,-2.07,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-3-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5669,CC1C=NN(c2ccc([N+](=O)[O-])cc2)C1,"InChI=1S/C10H11N3O2/c1-8-6-11-12(7-8)9-2-4-10(5-3-9)13(14)15/h2-6,8H,7H2,1H3",pKaH1,-3.3,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-4-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5670,CC1CC=NN1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H11N3O2/c1-8-6-7-11-12(8)9-2-4-10(5-3-9)13(14)15/h2-5,7-8H,6H2,1H3",pKaH1,-2.91,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-5-methyl-1-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5671,Cn1ccc(=O)n1-c1ccccc1,"InChI=1S/C10H10N2O/c1-11-8-7-10(13)12(11)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,2.42,,,,,G27,,,"pyrazole, 2,3-dihydro-1-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5672,Cn1c(=O)ccn1-c1ccccc1,"InChI=1S/C10H10N2O/c1-11-10(13)7-8-12(11)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,2.4,,,,,G27,,,"pyrazole, 2,3-dihydro-2-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5673,Cc1cc(=O)[nH]n1-c1ccccc1,"InChI=1S/C10H10N2O/c1-8-7-10(13)11-12(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,13)",pKaH1,1.79,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5673,Cc1cc(=O)[nH]n1-c1ccccc1,"InChI=1S/C10H10N2O/c1-8-7-10(13)11-12(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,13)",pKa1,8.23,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5674,Cc1cc(=O)n(-c2ccccc2)[nH]1,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3",pKaH1,1.42,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3-methyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5674,Cc1cc(=O)n(-c2ccccc2)[nH]1,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3",pKa1,7.17,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-3-methyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5675,CC1=NNC2(CCCC2)C1,"InChI=1S/C8H14N2/c1-7-6-8(10-9-7)4-2-3-5-8/h10H,2-6H2,1H3",pKaH1,5.17,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3-methyl-5,5-pentamethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5676,CC1=NNCC1c1ccccc1,"InChI=1S/C10H12N2/c1-8-10(7-11-12-8)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3",pKaH1,4.62,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3-methyl-4-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5677,CC1=NNC(c2ccccc2)C1,"InChI=1S/C10H12N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3",pKaH1,4.26,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3-methyl-5-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5678,CC1CC(c2ccccc2)=NN1,"InChI=1S/C10H12N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3",pKaH1,4.17,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-5-methyl-3-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5679,CC1=NN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,"InChI=1S/C10H9N5O6/c1-6-2-3-12(11-6)10-8(14(18)19)4-7(13(16)17)5-9(10)15(20)21/h4-5H,2-3H2,1H3",pKaH1,-3.93,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 4,5-dihydro-3-methyl-1-(2,4,6-trinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5680,C1=NNC2(C1)CCCC2,"InChI=1S/C7H12N2/c1-2-4-7(3-1)5-6-8-9-7/h6,9H,1-5H2",pKaH1,4.16,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-5,5-pentamethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5681,CC1=NN(C)C(C)(C)C1,"InChI=1S/C7H14N2/c1-6-5-7(2,3)9(4)8-6/h5H2,1-4H3",pKaH1,4.68,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-1,3,5,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5682,C1=NNC2(C1)CCC2,"InChI=1S/C6H10N2/c1-2-6(3-1)4-5-7-8-6/h5,8H,1-4H2",pKaH1,4.2,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-5,5-tetramethylene-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5683,CC1=NN(C)C(=O)C1(C)C,"InChI=1S/C7H12N2O/c1-5-7(2,3)6(10)9(4)8-5/h1-4H3",pKaH1,-3.79,,No details,,Uncertain,K10,,,"pyrazole, 4,5-dihydro-1,3,4,4,tetramethyl-5-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5684,CC1=NNC(C)(C)C1,"InChI=1S/C6H12N2/c1-5-4-6(2,3)8-7-5/h8H,4H2,1-3H3",pKaH1,5.19,20,,E3bg,Approximate,E17,,,"pyrazole, 4,5-dihydro-3,5,5-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5685,Cc1cc(=O)n(C)n1C,"InChI=1S/C6H10N2O/c1-5-4-6(9)8(3)7(5)2/h4H,1-3H3",pKaH1,2.22,,No details,,Uncertain,K11,,,"pyrazole, 2,3-dihydro-1,2,5-trimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5686,Cc1cc(=O)n(C)n1C,"InChI=1S/C6H10N2O/c1-5-4-6(9)8(3)7(5)2/h4H,1-3H3",pKaH1,2.22,,No details,,Uncertain,K10,,,"pyrazole, 2,5-dihydro-1,2,3-trimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5687,Cc1c(C)n(C)n(-c2ccccc2)c1=O,"InChI=1S/C12H14N2O/c1-9-10(2)13(3)14(12(9)15)11-7-5-4-6-8-11/h4-8H,1-3H3",pKaH1,1.24,25,No details,O6,Approximate,P21,,,"pyrazole, 2,3-dihydro-1,4,5-trimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5687,Cc1c(C)n(C)n(-c2ccccc2)c1=O,"InChI=1S/C12H14N2O/c1-9-10(2)13(3)14(12(9)15)11-7-5-4-6-8-11/h4-8H,1-3H3",pKaH1,1.24,,No details,,Uncertain,K10,,,"pyrazole, 2,3-dihydro-1,4,5-trimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5688,CC1=NN(c2ccccc2)C(=O)C1(C)C,"InChI=1S/C12H14N2O/c1-9-12(2,3)11(15)14(13-9)10-7-5-4-6-8-10/h4-8H,1-3H3",pKaH1,-4.02,,No details,,Uncertain,K10,,,"pyrazole, 4,5-dihydro-3,4,4-trimethyl-5-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5689,Cc1ccn(C)n1,"InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3",pKaH1,2.82,20,,E3bg,Approximate,E16,,,"pyrazole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5690,Cc1cnn(C)c1,"InChI=1S/C5H8N2/c1-5-3-6-7(2)4-5/h3-4H,1-2H3",pKaH1,2.48,20,,E3bg,Approximate,E16,,,"pyrazole, 1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5691,Cc1ccnn1C,"InChI=1S/C5H8N2/c1-5-3-4-6-7(5)2/h3-4H,1-2H3",pKaH1,2.89,20,,E3bg,Approximate,E16,,,"pyrazole, 1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5692,Cc1c[nH]nc1C,"InChI=1S/C5H8N2/c1-4-3-6-7-5(4)2/h3H,1-2H3,(H,6,7)",pKaH1,3.91,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5),4-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5693,Cc1cc(C)[nH]n1,"InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)",pKaH1,4.12,20,,E3bg,Approximate,E16,,,"pyrazole, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,5.036,15,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.987,20,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.944,25,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.892,30,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.851,35,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.81,40,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.768,45,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.723,50,"C=0.01M, I=0.02 (HCl, KCl)",E3ag,Approximate,K31,Thermodynamic quantities are derived from the results,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH1,4.87,25,"C=0.01M, I=0.02 (HCl, KCl)",O5,Uncertain,P21,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH2,-2.22,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P21,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKaH2,-1.85,25,HA scale,O6,Uncertain,P21,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5694,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",pKb,9.003,,HA scale,C,,A54,,,"pyrazole, 4-dimethylamino-2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp5695,Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1C,"InChI=1S/C11H10N4O4/c1-7-6-13(12-8(7)2)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3",pKaH1,-0.1,20,In aq. solutions,O6,Uncertain,E16,,,"pyrazole, 3,4-dimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5696,Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,"InChI=1S/C11H10N4O4/c1-7-5-8(2)13(12-7)10-4-3-9(14(16)17)6-11(10)15(18)19/h3-6H,1-2H3",pKaH1,0.55,20,,O6,Approximate,E16,,,"pyrazole, 3,5-dimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5697,Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C,"InChI=1S/C11H10N4O4/c1-7-6-12-13(8(7)2)10-4-3-9(14(16)17)5-11(10)15(18)19/h3-6H,1-2H3",pKaH1,0.2,20,,O6,Uncertain,E16,,,"pyrazole, 4,5-dimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5698,Cc1n[nH]c(C)c1[N+](=O)[O-],"InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)",pKaH1,-0.46,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3,5-dimethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5699,Cc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C,"InChI=1S/C11H11N3O2/c1-8-7-13(12-9(8)2)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3",pKaH1,0.51,20,,O6,Approximate,E16,,,"pyrazole, 3,4-dimethyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5700,Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2)n1,"InChI=1S/C11H11N3O2/c1-8-7-9(2)13(12-8)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3",pKaH1,1.5,20,,O6,Approximate,E16,,,"pyrazole, 3,5-dimethyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5701,Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C,"InChI=1S/C11H11N3O2/c1-8-7-12-13(9(8)2)10-3-5-11(6-4-10)14(15)16/h3-7H,1-2H3",pKaH1,1.08,20,,O6,Approximate,E16,,,"pyrazole, 4,5-dimethyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5702,Cc1n[nH]c(-c2ccccc2)c1C,"InChI=1S/C11H12N2/c1-8-9(2)12-13-11(8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)",pKaH1,3.47,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5),4-dimethyl-5(3)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5703,Cc1nn(C)c(C)c1N(C)C,InChI=1S/C8H15N3/c1-6-8(10(3)4)7(2)11(5)9-6/h1-5H3,pKaH1,4.68,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-dimethylamino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5703,Cc1nn(C)c(C)c1N(C)C,InChI=1S/C8H15N3/c1-6-8(10(3)4)7(2)11(5)9-6/h1-5H3,pKaH2,2.3,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 4-dimethylamino-1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5704,O=[N+]([O-])c1ccc(-n2cccn2)c([N+](=O)[O-])c1,InChI=1S/C9H6N4O4/c14-12(15)7-2-3-8(9(6-7)13(16)17)11-5-1-4-10-11/h1-6H,pKaH1,-1.4,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5705,CCOc1cc(C)n(C)n1,"InChI=1S/C7H12N2O/c1-4-10-7-5-6(2)9(3)8-7/h5H,4H2,1-3H3",pKaH1,2.05,,No details,,Uncertain,K11,,,"pyrazole, 3-ethoxy-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5706,CCOc1cc(C)nn1C,"InChI=1S/C7H12N2O/c1-4-10-7-5-6(2)8-9(7)3/h5H,4H2,1-3H3",pKaH1,3.51,,No details,,Uncertain,K10,,,"pyrazole, 5-ethoxy-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5707,CCOc1c(C)c(C)nn1-c1ccccc1,"InChI=1S/C13H16N2O/c1-4-16-13-10(2)11(3)14-15(13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3",pKaH1,2.55,,No details,,Uncertain,K10,,,"pyrazole, 5-ethoxy-3,4-dimethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5708,CCOc1cc(C)nn1-c1ccccc1,"InChI=1S/C12H14N2O/c1-3-15-12-9-10(2)13-14(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3",pKaH1,2.34,,No details,,Uncertain,K10,,,"pyrazole, 5-ethoxy-3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5709,CCn1cccn1,"InChI=1S/C5H8N2/c1-2-7-5-3-4-6-7/h3-5H,2H2,1H3",pKaH1,2,20,,"O6, E3bg",Approximate,E16,,,"pyrazole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5710,CCc1cc[nH]n1,"InChI=1S/C5H8N2/c1-2-5-3-4-6-7-5/h3-4H,2H2,1H3,(H,6,7)",pKaH1,3.3,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5)-ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5711,CCC1=NNCC1,"InChI=1S/C5H10N2/c1-2-5-3-4-6-7-5/h6H,2-4H2,1H3",pKaH1,5.47,20,,E3bg,Approximate,E17,,,"pyrazole, 3-ethyl-4,5-dihydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5712,CCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1,"InChI=1S/C11H12N4O4/c1-2-8-5-6-13(12-8)10-4-3-9(14(16)17)7-11(10)15(18)19/h3-4,7H,2,5-6H2,1H3",pKaH1,-2.91,20,In aq. H2SO4 solutions,O6,Uncertain,G20,,,"pyrazole, 3-ethyl-4,5-dihydro-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5713,CCc1n[nH]c(C)c1C,"InChI=1S/C7H12N2/c1-4-7-5(2)6(3)8-9-7/h4H2,1-3H3,(H,8,9)",pKaH1,4.6,20,No details,E3bg,Approximate,E16,,,"pyrazole, 3(5)-ethyl-4,5(3)-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5713,CCc1n[nH]c(C)c1C,"InChI=1S/C7H12N2/c1-4-7-5(2)6(3)8-9-7/h4H2,1-3H3,(H,8,9)",pKaH1,4.6,,No details,E,Uncertain,J1,,,"pyrazole, 3(5)-ethyl-4,5(3)-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5714,CCn1nc(C)c(N(C)C)c1C,"InChI=1S/C9H17N3/c1-6-12-8(3)9(11(4)5)7(2)10-12/h6H2,1-5H3",pKaH1,4.63,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 1-ethyl-4-dimethylamino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5714,CCn1nc(C)c(N(C)C)c1C,"InChI=1S/C9H17N3/c1-6-12-8(3)9(11(4)5)7(2)10-12/h6H2,1-5H3",pKaH2,2.2,20,Insufficient details,E,Uncertain,K44,,,"pyrazole, 1-ethyl-4-dimethylamino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5715,CCc1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,"InChI=1S/C11H10N4O4/c1-2-8-5-6-13(12-8)10-4-3-9(14(16)17)7-11(10)15(18)19/h3-7H,2H2,1H3",pKaH1,-0.42,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3-ethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5716,Oc1ccn(-c2ccccc2)n1,"InChI=1S/C9H8N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-7H,(H,10,12)",pKaH1,0.46,,,O,,C6a,,,"pyrazole, 3-hydroxy-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5716,Oc1ccn(-c2ccccc2)n1,"InChI=1S/C9H8N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-7H,(H,10,12)",pKa1,7.72,,,O,,C6a,,,"pyrazole, 3-hydroxy-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5717,Ic1cn[nH]c1,"InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)",pKaH1,0.82,20,,O6,Approximate,E16,,,"pyrazole, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5718,Cc1n[nH]c(C)c1I,"InChI=1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)",pKaH1,2.36,20,,"O6, E3bg",Approximate,E16,,,"pyrazole, 4-iodo-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5719,Cc1n[nH]cc1I,"InChI=1S/C4H5IN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)",pKaH1,1.59,20,,O6,Approximate,E16,,,"pyrazole, 4-iodo-3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5720,COc1cc(C)n(-c2ccccc2)n1,"InChI=1S/C11H12N2O/c1-9-8-11(14-2)12-13(9)10-6-4-3-5-7-10/h3-8H,1-2H3",pKaH1,1.17,,No details,,Uncertain,K11,,,"pyrazole, 3-methoxy-5-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5721,Cn1cccn1,"InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3",pKaH1,2.09,20,,E3bg,Approximate,E16,,,"pyrazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5722,Cc1cc[nH]n1,"InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)",pKaH1,3.32,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5723,Cc1cn[nH]c1,"InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)",pKaH1,3.09,20,,E3bg,Approximate,E16,,,"pyrazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5724,Cc1n[nH]cc1[N+](=O)[O-],"InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)",pKaH1,-1.25,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3(5)-methyl-4-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5725,Cc1ccn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1,"InChI=1S/C10H8N4O4/c1-7-4-5-12(11-7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3",pKaH1,-0.28,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 3-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5726,Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C10H8N4O4/c1-7-5-11-12(6-7)9-3-2-8(13(15)16)4-10(9)14(17)18/h2-6H,1H3",pKaH1,-0.9,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5727,Cc1ccnn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C10H8N4O4/c1-7-4-5-11-12(7)9-3-2-8(13(15)16)6-10(9)14(17)18/h2-6H,1H3",pKaH1,-0.13,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 5-methyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5728,Cc1ccn(-c2ccc([N+](=O)[O-])cc2)n1,"InChI=1S/C10H9N3O2/c1-8-6-7-12(11-8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3",pKaH1,0.14,20,,O6,Approximate,E16,,,"pyrazole, 3-methyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5729,Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1,"InChI=1S/C10H9N3O2/c1-8-6-11-12(7-8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3",pKaH1,-0.16,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-methyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5730,Cc1ccnn1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H9N3O2/c1-8-6-7-11-12(8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3",pKaH1,0.62,20,,O6,Approximate,E16,,,"pyrazole, 5-methyl-1-(p-nitro)pheny-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5731,Cc1cc(-c2ccccc2)[nH]n1,"InChI=1S/C10H10N2/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)",pKaH1,2.92,20,,E3bg,Approximate,E16,,,"pyrazole, 3(5)-methyl-5(3)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5732,Cc1c[nH]nc1-c1ccccc1,"InChI=1S/C10H10N2/c1-8-7-11-12-10(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)",pKaH1,2.68,20,,E3bg,Approximate,E16,,,"pyrazole, 4-methyl-3(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5733,O=[N+]([O-])c1cn[nH]c1,"InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)",pKaH1,-1.96,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5734,O=[N+]([O-])c1ccc(-n2cccn2)cc1,InChI=1S/C9H7N3O2/c13-12(14)9-4-2-8(3-5-9)11-7-1-6-10-11/h1-7H,pKaH1,-0.65,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5735,c1ccc(-n2cccn2)cc1,InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H,pKaH1,0.44,20,,O6,Approximate,E16,,,"pyrazole, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5736,c1ccc(-c2cc[nH]n2)cc1,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)",pKaH1,2.13,20,,E3bg,Uncertain,E16,,,"pyrazole, 3(5)-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5737,CC1CN(C)NC1=O,"InChI=1S/C5H10N2O/c1-4-3-7(2)6-5(4)8/h4H,3H2,1-2H3,(H,6,8)",pKaH1,3.02,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-1,4-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, +perrin_supp5738,CC1CC(=O)NN1C,"InChI=1S/C5H10N2O/c1-4-3-5(8)6-7(4)2/h4H,3H2,1-2H3,(H,6,8)",pKaH1,2.92,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-1,5-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, +perrin_supp5739,CC1(C)CC(=O)NN1c1ccccc1,"InChI=1S/C11H14N2O/c1-11(2)8-10(14)12-13(11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,14)",pKaH1,0.39,25,"C=10-4M, aq. HCl solution, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-5,5-dimethyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl +perrin_supp5740,CC1CNNC1=O,"InChI=1S/C4H8N2O/c1-3-2-5-6-4(3)7/h3,5H,2H2,1H3,(H,6,7)",pKaH1,3.35,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-4-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, +perrin_supp5741,CC1CC(=O)NN1,"InChI=1S/C4H8N2O/c1-3-2-4(7)6-5-3/h3,5H,2H2,1H3,(H,6,7)",pKaH1,3.25,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-5-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, +perrin_supp5742,CN1NC(=O)CC1c1ccccc1,"InChI=1S/C10H12N2O/c1-12-9(7-10(13)11-12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,13)",pKaH1,1.94,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-1-methyl-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, +perrin_supp5742,CN1NC(=O)CC1c1ccccc1,"InChI=1S/C10H12N2O/c1-12-9(7-10(13)11-12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,11,13)",pKaH1,2.05,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O5,Uncertain,Z1a,,,"pyrazole, tetrahydro-1-methyl-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl +perrin_supp5743,CC1CN(c2ccccc2)NC1=O,"InChI=1S/C10H12N2O/c1-8-7-12(11-10(8)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)",pKaH1,-0.5,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-4-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl +perrin_supp5744,CC1CNN(c2ccccc2)C1=O,"InChI=1S/C10H12N2O/c1-8-7-11-12(10(8)13)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3",pKaH1,1.51,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-4-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl +perrin_supp5745,CC1CC(=O)NN1c1ccccc1,"InChI=1S/C10H12N2O/c1-8-7-10(13)11-12(8)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,13)",pKaH1,-0.2,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-5-methyl-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl +perrin_supp5746,CC1CC(=O)N(c2ccccc2)N1,"InChI=1S/C10H12N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3",pKaH1,1.45,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-5-methyl-3-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl +perrin_supp5747,O=C1CCNN1,"InChI=1S/C3H6N2O/c6-3-1-2-4-5-3/h4H,1-2H2,(H,5,6)",pKaH1,3.36,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, +perrin_supp5748,O=C1CC(c2ccccc2)N(c2ccccc2)N1,"InChI=1S/C15H14N2O/c18-15-11-14(12-7-3-1-4-8-12)17(16-15)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,18)",pKaH1,-0.88,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-1,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl +perrin_supp5749,O=C1CCN(c2ccccc2)N1,"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)",pKaH1,-0.4,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O6,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl +perrin_supp5749,O=C1CCN(c2ccccc2)N1,"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)",pKaH1,-0.3,,"C=10-4M, aq. HCl solutions, 1% CH3OH",O,,C6a,,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% CH3OH and HCl +perrin_supp5749,O=C1CCN(c2ccccc2)N1,"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)",pKa1,9.48,,"C=10-4M, aq. HCl solutions, 1% CH3OH",O,,C6a,,,"pyrazole, tetrahydro-3-oxo-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% CH3OH and HCl +perrin_supp5750,O=C1CC(c2ccccc2)NN1,"InChI=1S/C9H10N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)",pKaH1,2.28,25,C=0.01M,E3bg,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room, +perrin_supp5750,O=C1CC(c2ccccc2)NN1,"InChI=1S/C9H10N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)",pKaH1,2.25,25,"C=10-4M, aq. HCl solutions, 1% CH3OH",O5,Uncertain,Z1a,,,"pyrazole, tetrahydro-3-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,Room,1% CH3OH and HCl +perrin_supp5751,Cc1nn(C)c(C)c1C,InChI=1S/C7H12N2/c1-5-6(2)8-9(4)7(5)3/h1-4H3,pKaH1,4.27,20,,E3bg,Approximate,E16,,,"pyrazole, 1,3,4,5-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5752,Cc1cc(C)n(C)n1,"InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3",pKaH1,3.8,20,,E3bg,Approximate,E16,,,"pyrazole, 1,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5753,Cc1n[nH]c(C)c1C,"InChI=1S/C6H10N2/c1-4-5(2)7-8-6(4)3/h1-3H3,(H,7,8)",pKaH1,4.63,20,,E3bg,Approximate,E16,,,"pyrazole, 3,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5754,Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C,"InChI=1S/C12H12N4O4/c1-7-8(2)13-14(9(7)3)11-5-4-10(15(17)18)6-12(11)16(19)20/h4-6H,1-3H3",pKaH1,0.7,20,,O6,Uncertain,E16,,,"pyrazole, 3,4,5-trimethyl-1-(2,4-dinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5755,Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1C,"InChI=1S/C12H13N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-7H,1-3H3",pKaH1,1.87,20,,O6,Approximate,E16,,,"pyrazole, 3,4,5-trimethyl-1-(p-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5756,O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2cccn2)c([N+](=O)[O-])c1,InChI=1S/C9H5N5O6/c15-12(16)6-4-7(13(17)18)9(8(5-6)14(19)20)11-3-1-2-10-11/h1-5H,pKaH1,-2,20,In aq. H2SO4 solutions,O6,Uncertain,E16,,,"pyrazole, 1-(2,4,6-trinitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp5757,Cc1c(C(O)(c2ccc(N)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H28N4O2/c1-18-24(25(31)30(29(18)4)23-8-6-5-7-9-23)26(32,19-10-14-21(27)15-11-19)20-12-16-22(17-13-20)28(2)3/h5-17,32H,27H2,1-4H3",pKb+,9.72,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-amino-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5758,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C28H32N4O2/c1-20-26(27(33)32(31(20)6)25-10-8-7-9-11-25)28(34,21-12-16-23(17-13-21)29(2)3)22-14-18-24(19-15-22)30(4)5/h7-19,34H,1-6H3",pKb+,10.35,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4,4'-bisdimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5759,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26BrN3O2/c1-18-24(25(31)30(29(18)4)23-11-6-5-7-12-23)26(32,20-9-8-10-21(27)17-20)19-13-15-22(16-14-19)28(2)3/h5-17,32H,1-4H3",pKb+,6.86,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 3-bromo-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5760,Cc1c(C(O)(c2ccc(Br)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26BrN3O2/c1-18-24(25(31)30(29(18)4)23-8-6-5-7-9-23)26(32,19-10-14-21(27)15-11-19)20-12-16-22(17-13-20)28(2)3/h5-17,32H,1-4H3",pKb+,7.3,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-bromo-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5761,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26ClN3O2/c1-18-24(25(31)30(29(18)4)23-11-6-5-7-12-23)26(32,20-9-8-10-21(27)17-20)19-13-15-22(16-14-19)28(2)3/h5-17,32H,1-4H3",pKb+,7.06,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 3-chloro-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5762,Cc1c(C(O)(c2ccc(Cl)cc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26ClN3O2/c1-18-24(25(31)30(29(18)4)23-8-6-5-7-9-23)26(32,19-10-14-21(27)15-11-19)20-12-16-22(17-13-20)28(2)3/h5-17,32H,1-4H3",pKb+,7.27,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-chloro-4'-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5763,Cc1c(C(O)(c2ccccc2)c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H27N3O2/c1-19-24(25(30)29(28(19)4)23-13-9-6-10-14-23)26(31,20-11-7-5-8-12-20)21-15-17-22(18-16-21)27(2)3/h5-18,31H,1-4H3",pKb+,7.65,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5764,COc1cccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,"InChI=1S/C27H29N3O3/c1-19-25(26(31)30(29(19)4)23-11-7-6-8-12-23)27(32,21-10-9-13-24(18-21)33-5)20-14-16-22(17-15-20)28(2)3/h6-18,32H,1-5H3",pKb+,7.38,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-3'-methoxy-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5765,COc1ccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,"InChI=1S/C27H29N3O3/c1-19-25(26(31)30(29(19)4)23-9-7-6-8-10-23)27(32,21-13-17-24(33-5)18-14-21)20-11-15-22(16-12-20)28(2)3/h6-18,32H,1-5H3",pKb+,8.56,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-4'-methoxy-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5766,Cc1cccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,"InChI=1S/C27H29N3O2/c1-19-10-9-11-22(18-19)27(32,21-14-16-23(17-15-21)28(3)4)25-20(2)29(5)30(26(25)31)24-12-7-6-8-13-24/h6-18,32H,1-5H3",pKb+,7.78,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-3'-methyl-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5767,Cc1ccc(C(O)(c2ccc(N(C)C)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1,"InChI=1S/C27H29N3O2/c1-19-11-13-21(14-12-19)27(32,22-15-17-23(18-16-22)28(3)4)25-20(2)29(5)30(26(25)31)24-9-7-6-8-10-24/h6-18,32H,1-5H3",pKb+,7.87,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-4'-methyl-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5768,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26N4O4/c1-18-24(25(31)29(28(18)4)22-10-6-5-7-11-22)26(32,19-13-15-21(16-14-19)27(2)3)20-9-8-12-23(17-20)30(33)34/h5-17,32H,1-4H3",pKb+,6.34,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-3'-nitro-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5769,Cc1c(C(O)(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C26H26N4O4/c1-18-24(25(31)29(28(18)4)22-8-6-5-7-9-22)26(32,19-10-14-21(15-11-19)27(2)3)20-12-16-23(17-13-20)30(33)34/h5-17,32H,1-4H3",pKb+,6.11,18,insufficient details,O,Uncertain,S36,,,"diphenylantipyrylcarbinol, 4-dimethylamino-4'-nitro-",['manual_no_smiles'],1,,perrin_supp,,B,18+1, +perrin_supp5770,c1ccnnc1,InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H,pKaH2,-7.1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Pyridazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp5771,Nc1ccc(Cl)nn1,"InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)",pKaH1,3.85,20,,O5,Uncertain,F19,,,"pyridazine, 3-amino-6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5772,Nc1ccc(S)nn1,"InChI=1S/C4H5N3S/c5-3-1-2-4(8)7-6-3/h1-2H,(H2,5,6)(H,7,8)",pKaH1,-0.14,20,,O6,Uncertain,F19,,,"pyridazine, 3-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5772,Nc1ccc(S)nn1,"InChI=1S/C4H5N3S/c5-3-1-2-4(8)7-6-3/h1-2H,(H2,5,6)(H,7,8)",pKa1,9.05,20,,E3bg,Uncertain,F19,,,"pyridazine, 3-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5773,CSc1ccc(N)nn1,"InChI=1S/C5H7N3S/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)",pKaH1,5.61,20,,O5,Uncertain,F19,,,"pyridazine, 3-amino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5774,CNc1ccc(Cl)nn1,"InChI=1S/C5H6ClN3/c1-7-5-3-2-4(6)8-9-5/h2-3H,1H3,(H,7,9)",pKaH1,4.01,20,,O5,Uncertain,F19,,,"pyridazine, 3-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5775,Clc1ccc(N2CCCCC2)nn1,"InChI=1S/C9H12ClN3/c10-8-4-5-9(12-11-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2",pKaH1,3.51,20,,O5,Uncertain,F19,,,"pyridazine, 3-chloro-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5776,Cn1nc(O)ccc1=O,"InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)",pKaH1,-1.32,20,,O6,Uncertain,F19,,,"pyridazine, 1,6-dihydro-3-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5776,Cn1nc(O)ccc1=O,"InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)",pKa1,5.46,20,,E3bg,Uncertain,F19,,,"pyridazine, 1,6-dihydro-3-hydroxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5777,Oc1ccc(=S)[nH]n1,"InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH1,-1.7,,Ho scale; aq. H2SO4 solutions; other value at 3.6,O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-hydroxy-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5777,Oc1ccc(=S)[nH]n1,"InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH2,-7,,Ho scale; aq. H2SO4 solutions; other value at 3.6,O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-hydroxy-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5778,S=c1ccc(S)n[nH]1,"InChI=1S/C4H4N2S2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH1,-0.5,,"Ho scale; aq. H2SO4 solutions; other values at 2.1, 10.4",O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-mercapto-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5778,S=c1ccc(S)n[nH]1,"InChI=1S/C4H4N2S2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH2,-3,,"Ho scale; aq. H2SO4 solutions; other values at 2.1, 10.4",O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-mercapto-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5779,COc1ccc(=S)[nH]n1,"InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)",pKaH1,-2.3,,Ho scale; aq. H2SO4 solutions; other value at 8.5,O6,Uncertain,S51,,,"pyridazine, 1,6-dihydro-3-methoxy-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5780,CSc1ccc(SC)nn1,"InChI=1S/C6H8N2S2/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3",pKaH1,-6,,Ho scale; aq. H2SO4 solutions,O6,Uncertain,S51,,,"pyridazine, 3,6-dimethylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5781,Oc1ccc(S)nn1,"InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKaH1,-1.39,20,,"O5, O6",Uncertain,F19,,,"pyridazine, 3-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5781,Oc1ccc(S)nn1,"InChI=1S/C4H4N2OS/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa1,3.32,20,,"O5, O6",Uncertain,F19,,,"pyridazine, 3-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5782,CN1C=CC=C(O)N1,"InChI=1S/C5H8N2O/c1-7-4-2-3-5(8)6-7/h2-4,6,8H,1H3",pKaH1,2.31,20,C=2x10-5M. I=0.01,O5,Approximate,B28,,,"pyridazine, 3-hydroxy-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5783,CN1C=CC=C(S)N1,"InChI=1S/C5H8N2S/c1-7-4-2-3-5(8)6-7/h2-4,6,8H,1H3",pKaH1,0.02,20,C=3x10-5M. in aq. HCl solutions. Ho scale,O6,Approximate,B28,,,"pyridazine, 3-mercapto-1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl +perrin_supp5784,CN1C=C(S)C=CN1,"InChI=1S/C5H8N2S/c1-7-4-5(8)2-3-6-7/h2-4,6,8H,1H3",pKaH1,-0.34,20,"C=4x10-5M, Ho scale",O6,Uncertain,B28,,,"pyridazine, 4-mercapto-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5785,CNc1ccc(S)nn1,"InChI=1S/C5H7N3S/c1-6-4-2-3-5(9)8-7-4/h2-3H,1H3,(H,6,7)(H,8,9)",pKaH1,-0.04,20,,O6,Uncertain,F19,,,"pyridazine, 3-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5785,CNc1ccc(S)nn1,"InChI=1S/C5H7N3S/c1-6-4-2-3-5(9)8-7-4/h2-3H,1H3,(H,6,7)(H,8,9)",pKa1,9.46,20,,E3bg,Uncertain,F19,,,"pyridazine, 3-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5786,Sc1ccc(N2CCCCC2)nn1,"InChI=1S/C9H13N3S/c13-9-5-4-8(10-11-9)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,11,13)",pKaH1,-0.06,20,,O6,Uncertain,F19,,,"pyridazine, 3-mercapto-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5786,Sc1ccc(N2CCCCC2)nn1,"InChI=1S/C9H13N3S/c13-9-5-4-8(10-11-9)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,11,13)",pKa1,9.31,20,,O5,Uncertain,F19,,,"pyridazine, 3-mercapto-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5787,COc1ccc(S)nn1,"InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)",pKaH1,-2.36,20,,O6,Uncertain,F19,,,"pyridazine, 3-methoxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5787,COc1ccc(S)nn1,"InChI=1S/C5H6N2OS/c1-8-4-2-3-5(9)7-6-4/h2-3H,1H3,(H,7,9)",pKa1,6.95,20,,E3bg,Uncertain,F19,,,"pyridazine, 3-methoxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5788,COc1ccc(SC)nn1,"InChI=1S/C6H8N2OS/c1-9-5-3-4-6(10-2)8-7-5/h3-4H,1-2H3",pKaH1,1.84,20,,O6,Uncertain,F19,,,"pyridazine, 3-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5789,CNc1ccc(SC)nn1,"InChI=1S/C6H9N3S/c1-7-5-3-4-6(10-2)9-8-5/h3-4H,1-2H3,(H,7,8)",pKaH1,5.94,20,,O5,Uncertain,F19,,,"pyridazine, 3-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5790,CS(=O)c1cccnn1,"InChI=1S/C5H6N2OS/c1-9(8)5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,-0.62,20,"C=10-4M, Ho scale",O6,Uncertain,B23,,,"pyridazine, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5791,CS(=O)c1ccnnc1,"InChI=1S/C5H6N2OS/c1-9(8)5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,0.22,20,"C=10-4M, in aq. HCl solutions, H scale",O6,Approximate,B23,,,"pyridazine, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5792,CS(=O)(=O)c1cccnn1,"InChI=1S/C5H6N2O2S/c1-10(8,9)5-3-2-4-6-7-5/h2-4H,1H3",pKaH1,-1.01,20,"C=6x10-4M, Ho scale",O6,Uncertain,B21,,,"pyridazine, 3-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5793,CS(=O)(=O)c1ccnnc1,"InChI=1S/C5H6N2O2S/c1-10(8,9)5-2-3-6-7-4-5/h2-4H,1H3",pKaH1,-1.06,20,"C=5x10-5M, Ho scale",O6,Uncertain,B21,,,"pyridazine, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5794,CSc1ccc(N2CCCCC2)nn1,"InChI=1S/C10H15N3S/c1-14-10-6-5-9(11-12-10)13-7-3-2-4-8-13/h5-6H,2-4,7-8H2,1H3",pKaH1,5.13,20,,O5,Uncertain,F19,,,"pyridazine, 3-methylthio-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5795,C[n+]1cccc(O)n1.[OH-],"InChI=1S/C5H6N2O.H2O/c1-7-4-2-3-5(8)6-7;/h2-4H,1H3;1H2",pKaH1,2.31,20,"C=1.6x10-5M as chloroplatinate, in aq. HCl solutions","O5, O6",Uncertain,B20,,,Anhydro-(3-hydroxy-1-methylpyridazinium)hydroxide-,['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp5796,C[n+]1cccc(S)n1.[OH-],"InChI=1S/C5H6N2S.H2O/c1-7-4-2-3-5(8)6-7;/h2-4H,1H3;1H2",pKaH1,0.02,20,"C=3x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,Anhydro-(3-mercapto-1-methylpyridazinium)hydroxide-,['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp5797,C[n+]1cc(S)ccn1.[OH-],"InChI=1S/C5H6N2S.H2O/c1-7-4-5(8)2-3-6-7;/h2-4H,1H3;1H2",pKaH1,-0.34,20,"C=4x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,Anhydro-(5-mercapto-1-methylpyridazinium)hydroxide-,['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp5798,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH2,-6.92,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5798,c1cncnc1,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,pKaH2,-7.7,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Pyrimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp5799,CC(=O)Nc1ccncn1,"InChI=1S/C6H7N3O/c1-5(10)9-6-2-3-7-4-8-6/h2-4H,1H3,(H,7,8,9,10)",pKaH1,2.71,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-acetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5800,CC(=O)Nc1cnc(S)nc1N,"InChI=1S/C6H8N4OS/c1-3(11)9-4-2-8-6(12)10-5(4)7/h2H,1H3,(H,9,11)(H3,7,8,10,12)",pKaH1,2.31,20,"C=2x10-5M, in HCl solutions and chloroacetic acid buffers (I=0.01)","O5, O6",Approximate,J11,,,"pyrimidine, 5-acetamido-4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5800,CC(=O)Nc1cnc(S)nc1N,"InChI=1S/C6H8N4OS/c1-3(11)9-4-2-8-6(12)10-5(4)7/h2H,1H3,(H,9,11)(H3,7,8,10,12)",pKa1,9.27,20,"C=10-5M, I=0.01",O5,Approximate,J11,,,"pyrimidine, 5-acetamido-4-amino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5801,CC(=O)Nc1c(N)nc(N)nc1O,"InChI=1S/C6H9N5O2/c1-2(12)9-3-4(7)10-6(8)11-5(3)13/h1H3,(H,9,12)(H5,7,8,10,11,13)",pKaH1,3.07,20,,O5,Uncertain,P35,,,"pyrimidine, 5-acetamido-2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5801,CC(=O)Nc1c(N)nc(N)nc1O,"InChI=1S/C6H9N5O2/c1-2(12)9-3-4(7)10-6(8)11-5(3)13/h1H3,(H,9,12)(H5,7,8,10,11,13)",pKa1,9.87,20,,O5,Approximate,P35,,,"pyrimidine, 5-acetamido-2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp5802,CCOC(=O)c1cnc(C)nc1NC(C)=O,"InChI=1S/C10H13N3O3/c1-4-16-10(15)8-5-11-6(2)12-9(8)13-7(3)14/h5H,4H2,1-3H3,(H,11,12,13,14)",pKaH1,1.43,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-acetamido-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5803,CC(=O)NC1=NCCCN1,"InChI=1S/C6H11N3O/c1-5(10)9-6-7-3-2-4-8-6/h2-4H2,1H3,(H2,7,8,9,10)",pKaH1,8.34,20,,E3bg,Approximate,E22,,,"pyrimidine, 2-acetamido-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5804,C=C=Cc1c(C)nc(NC)nc1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h6H,1H2,2-4H3,(H,11,12,13)",pKaH1,4.85,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allenyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5805,C=CCNc1ncccn1,"InChI=1S/C7H9N3/c1-2-4-8-7-9-5-3-6-10-7/h2-3,5-6H,1,4H2,(H,8,9,10)",pKaH1,3.52,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 2-allylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5806,C=CCNc1nc(C)cc(C)n1,"InChI=1S/C9H13N3/c1-4-5-10-9-11-7(2)6-8(3)12-9/h4,6H,1,5H2,2-3H3,(H,10,11,12)",pKaH1,4.97,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-allylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5807,C=CCc1c(C)nc(N)nc1C,"InChI=1S/C9H13N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4H,1,5H2,2-3H3,(H2,10,11,12)",pKaH1,5.1,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5808,C=CCc1c(C)nc(Cl)nc1C,"InChI=1S/C9H11ClN2/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4H,1,5H2,2-3H3",pKaH1,-0.46,20,aq. HCl solutions,O6,Uncertain,B76,,,"pyrimidine, 5-allyl-2-chloro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5809,C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O,"InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",pKaH1,-5.92,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 5-allyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5809,C=CCC1(C(C)CCC)C(=O)N=C(S)N=C1O,"InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",pKa1,7.3,21,In 4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 5-allyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,4% ethanol +perrin_supp5810,C=CCn1cccnc1=N,"InChI=1S/C7H9N3/c1-2-5-10-6-3-4-9-7(10)8/h2-4,6,8H,1,5H2",pKaH1,10.48,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1-allyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5811,C=CCn1c(C)cc(C)nc1=N,"InChI=1S/C9H13N3/c1-4-5-12-8(3)6-7(2)11-9(12)10/h4,6,10H,1,5H2,2-3H3",pKaH1,11.11,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1-allyl-1,2-dihydro-2-imino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5812,C=CCc1c(C)nc(=N)n(C)c1C,"InChI=1S/C10H15N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h5,11H,1,6H2,2-4H3",pKaH1,11.94,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5813,C=CCn1cccnc1=NCCC,"InChI=1S/C10H15N3/c1-3-6-11-10-12-7-5-9-13(10)8-4-2/h4-5,7,9H,2-3,6,8H2,1H3",pKaH1,12.25,20,I=0.01,O7,Approximate,B79,,,"pyrimidine, 1-allyl-1,2-dihydro-2-propylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5814,C=CCc1c(C)nc(NC)nc1C,"InChI=1S/C10H15N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h5H,1,6H2,2-4H3,(H,11,12,13)",pKaH1,5.31,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5815,C=CCc1c(C)nc(O)nc1C,"InChI=1S/C9H12N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4H,1,5H2,2-3H3,(H,10,11,12)",pKaH1,3.91,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5815,C=CCc1c(C)nc(O)nc1C,"InChI=1S/C9H12N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4H,1,5H2,2-3H3,(H,10,11,12)",pKa1,10.74,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 5-allyl-2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5816,C=CCN=c1ncccn1CCC,"InChI=1S/C10H15N3/c1-3-6-11-10-12-7-5-9-13(10)8-4-2/h3,5,7,9H,1,4,6,8H2,2H3",pKaH1,11.42,20,I=0.01,O5,Approximate,B79,,,"pyrimidine, 2-allylimino-1,2-dihydro-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5817,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,3.66,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5817,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,3.67,not_stated,I=0.01,O,Uncertain,B38,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5817,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH2,-4.1,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp5817,Nc1ncccn1,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",pKaH1,3.54,20,I=0.01,O5,Approximate,B93,,,"pyrimidine, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5819,Nc1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C10H10N4/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,11H2,(H2,12,13,14)",pKaH1,4.21,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5819,Nc1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C10H10N4/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,11H2,(H2,12,13,14)",pKaH2,2.63,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5820,Cc1nc(N)nc(C)c1-c1ccc(N)cc1,"InChI=1S/C12H14N4/c1-7-11(8(2)16-12(14)15-7)9-3-5-10(13)6-4-9/h3-6H,13H2,1-2H3,(H2,14,15,16)",pKaH1,5.12,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5820,Cc1nc(N)nc(C)c1-c1ccc(N)cc1,"InChI=1S/C12H14N4/c1-7-11(8(2)16-12(14)15-7)9-3-5-10(13)6-4-9/h3-6H,13H2,1-2H3,(H2,14,15,16)",pKaH2,3.71,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-aminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5823,Nc1ncnc(O)c1NCc1ccccc1,"InChI=1S/C11H12N4O/c12-10-9(11(16)15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7,13H,6H2,(H3,12,14,15,16)",pKaH1,3.74,20,,,,S58,,,"pyrimidine, 4-amino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, +perrin_supp5823,Nc1ncnc(O)c1NCc1ccccc1,"InChI=1S/C11H12N4O/c12-10-9(11(16)15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7,13H,6H2,(H3,12,14,15,16)",pKa1,9.99,20,,,,S58,,,"pyrimidine, 4-amino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, +perrin_supp5824,Nc1[nH]c(=O)[nH]c(=O)c1NCc1ccccc1,"InChI=1S/C11H12N4O2/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H4,12,14,15,16,17)",pKaH1,-4.1,20,"In aq. H2SO4 solutions, other pK values, at 4.26, 8.45",O6,Uncertain,B20,,,"pyrimidine, 6-amino-5-benzylamino-1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5825,CN(C)c1cc(N(C)C)nc(N)n1,"InChI=1S/C8H15N5/c1-12(2)6-5-7(13(3)4)11-8(9)10-6/h5H,1-4H3,(H2,9,10,11)",pKaH1,7.18,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2-amino-4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5825,CN(C)c1cc(N(C)C)nc(N)n1,"InChI=1S/C8H15N5/c1-12(2)6-5-7(13(3)4)11-8(9)10-6/h5H,1-4H3,(H2,9,10,11)",pKaH2,0.8,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2-amino-4,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5826,Nc1ncncc1Br,"InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)",pKaH1,3.97,20,"C=8x10-5M, I=0.01",O5,Approximate,K4,,,"pyrimidine, 4-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5826,Nc1ncncc1Br,"InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)",pKaH1,3.15,,"C=8x10-5M, I=0.01",,,S9,,,"pyrimidine, 4-amino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5827,CC(C)(C)c1nc(N)ncc1Br,"InChI=1S/C8H12BrN3/c1-8(2,3)6-5(9)4-11-7(10)12-6/h4H,1-3H3,(H2,10,11,12)",pKaH1,2.88,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-5-bromo-4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5828,Cc1nc(N)nc(C)c1Br,"InChI=1S/C6H8BrN3/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3,(H2,8,9,10)",pKaH1,3.3,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-amino-5-bromo-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5829,CN(C)c1nc(N)ncc1Br,"InChI=1S/C6H9BrN4/c1-11(2)5-4(7)3-9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)",pKaH1,5.96,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-5-bromo-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5830,CN(C)c1ncc(Br)c(N)n1,"InChI=1S/C6H9BrN4/c1-11(2)6-9-3-4(7)5(8)10-6/h3H,1-2H3,(H2,8,9,10)",pKaH1,6.15,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-amino-5-bromo-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5831,Nc1ncc(Br)c(O)n1,"InChI=1S/C4H4BrN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKaH1,2.56,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5831,Nc1ncc(Br)c(O)n1,"InChI=1S/C4H4BrN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKa1,8.05,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5832,Nc1nc(O)ncc1Br,"InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKaH1,3.04,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5832,Nc1nc(O)ncc1Br,"InChI=1S/C4H4BrN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKa1,10.33,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5833,Cc1nc(N)ncc1Br,"InChI=1S/C5H6BrN3/c1-3-4(6)2-8-5(7)9-3/h2H,1H3,(H2,7,8,9)",pKaH1,2.61,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-5-bromo-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5834,Cc1ncc(Br)c(N)n1,"InChI=1S/C5H6BrN3/c1-3-8-2-4(6)5(7)9-3/h2H,1H3,(H2,7,8,9)",pKaH1,4.08,,,,,S9,,,"pyrimidine, 4-amino-5-bromo-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5835,Cc1ncnc(N)c1Br,"InChI=1S/C5H6BrN3/c1-3-4(6)5(7)9-2-8-3/h2H,1H3,(H2,7,8,9)",pKaH1,3.64,,,,,S9,,,"pyrimidine, 4-amino-5-bromo-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5836,CNc1nc(N)ncc1Br,"InChI=1S/C5H7BrN4/c1-8-4-3(6)2-9-5(7)10-4/h2H,1H3,(H3,7,8,9,10)",pKaH1,6.21,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-5-bromo-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5837,CNc1ncc(Br)c(N)n1,"InChI=1S/C5H7BrN4/c1-8-5-9-2-3(6)4(7)10-5/h2H,1H3,(H3,7,8,9,10)",pKaH1,5.72,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-amino-5-bromo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5838,Nc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C10H8BrN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)",pKaH1,3.06,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5839,CC(C)(C)c1ccnc(N)n1,"InChI=1S/C8H13N3/c1-8(2,3)6-4-5-10-7(9)11-6/h4-5H,1-3H3,(H2,9,10,11)",pKaH1,4.58,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5840,NC(=O)c1cnc(N)nc1,"InChI=1S/C5H6N4O/c6-4(10)3-1-8-5(7)9-2-3/h1-2H,(H2,6,10)(H2,7,8,9)",pKaH1,2.06,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 2-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5841,NC(=O)c1cncnc1N,"InChI=1S/C5H6N4O/c6-4-3(5(7)10)1-8-2-9-4/h1-2H,(H2,7,10)(H2,6,8,9)",pKaH1,4.13,20,I=0.01,O5,Approximate,B94,,,"pyrimidine, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5842,Cc1nc(N)nc(C)c1C(N)=O,"InChI=1S/C7H10N4O/c1-3-5(6(8)12)4(2)11-7(9)10-3/h1-2H3,(H2,8,12)(H2,9,10,11)",pKaH1,3.31,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 2-amino-5-carbamoyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5843,Cc1nc(N)ncc1C(N)=O,"InChI=1S/C6H8N4O/c1-3-4(5(7)11)2-9-6(8)10-3/h2H,1H3,(H2,7,11)(H2,8,9,10)",pKaH1,2.6,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 2-amino-5-carbamoyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5844,Cc1ncc(C(N)=O)c(N)n1,"InChI=1S/C6H8N4O/c1-3-9-2-4(6(8)11)5(7)10-3/h2H,1H3,(H2,8,11)(H2,7,9,10)",pKaH1,4.97,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-5-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5845,Cc1ncc(C(=O)O)c(N)n1,"InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)",pKaH1,2.14,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5845,Cc1ncc(C(=O)O)c(N)n1,"InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)",pKaH1,2.14,not_stated,C=10-4M,O5,Uncertain,H38,,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5845,Cc1ncc(C(=O)O)c(N)n1,"InChI=1S/C6H7N3O2/c1-3-8-2-4(6(10)11)5(7)9-3/h2H,1H3,(H,10,11)(H2,7,8,9)",pKa1,6.28,not_stated,C=0.005M,E3bg,Uncertain,H38,,,"pyrimidine, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5846,Nc1ncc(Cl)cn1,"InChI=1S/C4H4ClN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)",pKaH1,1.73,20,"H scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 2-amino-5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp5847,Cn1c(Cl)cc(=N)nc1N,"InChI=1S/C5H7ClN4/c1-10-3(6)2-4(7)9-5(10)8/h2H,1H3,(H3,7,8,9)",pKaH1,11.88,20,,O7,Approximate,B101,,,"pyrimidine, 2-amino-4-chloro-3,6-dihydro-6-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5848,CN(C)c1cc(Cl)nc(N)n1,"InChI=1S/C6H9ClN4/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)",pKaH1,3.95,20,I=0.01,O5,Uncertain,B101,,,"pyrimidine, 2-amino-4-chloro-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5849,CN(C)c1nc(N)cc(Cl)n1,"InChI=1S/C6H9ClN4/c1-11(2)6-9-4(7)3-5(8)10-6/h3H,1-2H3,(H2,8,9,10)",pKaH1,3.75,20,I=0.01,O5,Approximate,B101,,,"pyrimidine, 4-amino-6-chloro-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5850,Nc1ncc(Cl)c(O)n1,"InChI=1S/C4H4ClN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKaH1,2.53,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5850,Nc1ncc(Cl)c(O)n1,"InChI=1S/C4H4ClN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKa1,7.97,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5851,Nc1nc(O)cc(Cl)n1,"InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)",pKaH1,0.5,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-6-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5851,Nc1nc(O)cc(Cl)n1,"InChI=1S/C4H4ClN3O/c5-2-1-3(9)8-4(6)7-2/h1H,(H3,6,7,8,9)",pKa1,8.06,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-6-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5852,Nc1nc(O)ncc1Cl,"InChI=1S/C4H4ClN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKaH1,2.94,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5852,Nc1nc(O)ncc1Cl,"InChI=1S/C4H4ClN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKa1,10.36,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5853,Nc1cc(Cl)nc(O)n1,"InChI=1S/C4H4ClN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)",pKaH1,3.26,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5853,Nc1cc(Cl)nc(O)n1,"InChI=1S/C4H4ClN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)",pKa1,8.59,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5854,CNc1cc(Cl)nc(N)n1,"InChI=1S/C5H7ClN4/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H3,7,8,9,10)",pKaH1,3.88,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-4-chloro-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5855,CNc1nc(Cl)nc(C)c1N,"InChI=1S/C6H9ClN4/c1-3-4(8)5(9-2)11-6(7)10-3/h8H2,1-2H3,(H,9,10,11)",pKaH1,3.4,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 5-amino-2-chloro-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5856,Nc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C10H8ClN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)",pKaH1,3.14,20,"I=0.01, ""practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5858,N#Cc1cnc(N)nc1,"InChI=1S/C5H4N4/c6-1-4-2-8-5(7)9-3-4/h2-3H,(H2,7,8,9)",pKaH1,0.66,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5858,N#Cc1cnc(N)nc1,"InChI=1S/C5H4N4/c6-1-4-2-8-5(7)9-3-4/h2-3H,(H2,7,8,9)",pKaH2,-1.48,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B94,,,"pyrimidine, 2-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5859,N#Cc1cncnc1N,"InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)",pKaH1,2.49,20,I=0.01,O5,Approximate,B94,,,"pyrimidine, 4-amino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5860,Cc1nc(N)nc(C)c1C#N,"InChI=1S/C7H8N4/c1-4-6(3-8)5(2)11-7(9)10-4/h1-2H3,(H2,9,10,11)",pKaH1,1.67,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 2-amino-5-cyano-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5861,Cc1nc(N)ncc1C#N,"InChI=1S/C6H6N4/c1-4-5(2-7)3-9-6(8)10-4/h3H,1H3,(H2,8,9,10)",pKaH1,1.14,20,"Ho scale, aq. HCl solutions",O6,Approximate,B96,,,"pyrimidine, 2-amino-5-cyano-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5862,Cc1ncc(C#N)c(N)n1,"InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)",pKaH1,3.51,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-amino-5-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5863,Cn1cnc(=O)c(NCC#N)c1N,"InChI=1S/C7H9N5O/c1-12-4-11-7(13)5(6(12)9)10-3-2-8/h4,10H,3,9H2,1H3",pKaH1,2.8,20,C=0.005M,E3bg,Approximate,B89,,,"pyrimidine, 4-amino-5-cyanomethylamino-3,6-dihydro-3-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5867,CCN(CC)c1c(N)ncnc1O,"InChI=1S/C8H14N4O/c1-3-12(4-2)6-7(9)10-5-11-8(6)13/h5H,3-4H2,1-2H3,(H3,9,10,11,13)",pKaH1,5.05,20,,,,S58,,,"pyrimidine, 4-amino-5-diethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, +perrin_supp5867,CCN(CC)c1c(N)ncnc1O,"InChI=1S/C8H14N4O/c1-3-12(4-2)6-7(9)10-5-11-8(6)13/h5H,3-4H2,1-2H3,(H3,9,10,11,13)",pKa1,10.38,20,,,,S58,,,"pyrimidine, 4-amino-5-diethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, +perrin_supp5868,Cn1cnc(N)cc1=N,"InChI=1S/C5H8N4/c1-9-3-8-4(6)2-5(9)7/h2-3,7H,6H2,1H3",pKaH1,12.7,20,Rapid-reaction measurements; The value given in entry 1596 (11.94) is in error,O7,Uncertain,B88,,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5869,Cn1cnc(N)c([N+](=O)[O-])c1=N,"InChI=1S/C5H7N5O2/c1-9-2-8-4(6)3(5(9)7)10(11)12/h2,7H,6H2,1H3",pKaH1,~7.6,20,,O5,Uncertain,B88,,,"pyrimidine, 4-amino-1,6-dihydro-6-imino-1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5870,CNc1nc(N)n(C)c(=O)c1[N+](=O)[O-],"InChI=1S/C6H9N5O3/c1-8-4-3(11(13)14)5(12)10(2)6(7)9-4/h8H,1-2H3,(H2,7,9)",pKaH1,-0.17,20,,O,Uncertain,P27,,,"pyrimidine, 2-amino-1,6-dihydro-1-methyl-4-methylamino-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5871,Cn1ccc(N)nc1=O,"InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)",pKaH1,4.55,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5872,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.49,20,C=0.017M,E3bg,Approximate,K15,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5872,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.4,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5872,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.4,20,No details,O5,Uncertain,B93,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5872,Cn1c(N)ccnc1=O,"InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3H,6H2,1H3",pKaH1,7.38,not_stated,Also pK at 13-14,O5,Uncertain,U1,,,"pyrimidine, 4-amino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5873,Cn1c(N)nccc1=S,"InChI=1S/C5H7N3S/c1-8-4(9)2-3-7-5(8)6/h2-3H,1H3,(H2,6,7)",pKaH1,2.89,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5874,Nc1nc(O)cc(O)n1,"InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)",pKaH1,1.27,not_stated,,"O5, O6",Uncertain,O$,,,"pyrimidine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5874,Nc1nc(O)cc(O)n1,"InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)",pKa1,7,not_stated,,"O5, O6",Uncertain,O$,,,"pyrimidine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5875,Nc1cc(O)nc(O)n1,"InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKaH1,0,20,"C=2x10-5mg, Ho scale",O6,Uncertain,B26,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5875,Nc1cc(O)nc(O)n1,"InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKa1,8.69,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5875,Nc1cc(O)nc(O)n1,"InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKa2,15.32,20,"C=5x10-5M, in aq. KOH solutions",O7,Uncertain,B26,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp5875,Nc1cc(O)nc(O)n1,"InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKaH1,0.8,not_stated,In aq. Hcl solutions,O6,Uncertain,O4,,,"pyrimidine, 4-amino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,Hcl +perrin_supp5876,Nc1cnc(O)nc1O,"InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)",pKaH1,3.2,20,"C=3x10-4M (pk1), 10-5M (pk2), I=0.01",O5,Approximate,B26,,,"pyrimidine, 5-amino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5876,Nc1cnc(O)nc1O,"InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)",pKa1,9.52,20,"C=3x10-4M (pk1), 10-5M (pk2), I=0.01",O5,Approximate,B26,,,"pyrimidine, 5-amino-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5877,Nc1c(O)nc(O)nc1NCCO,"InChI=1S/C6H10N4O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2,7H2,(H3,8,9,10,12,13)",pKaH1,4.13,20,,O5,Approximate,B25,,,"pyrimidine, 5-amino-2,6-dihydroxy-4-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5877,Nc1c(O)nc(O)nc1NCCO,"InChI=1S/C6H10N4O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2,7H2,(H3,8,9,10,12,13)",pKaH2,~-1,20,,O6,Very uncertain,B25,,,"pyrimidine, 5-amino-2,6-dihydroxy-4-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5878,Cc1c(N)nc(O)nc1O,"InChI=1S/C5H7N3O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H4,6,7,8,9,10)",pKaH1,0.02,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-2,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5878,Cc1c(N)nc(O)nc1O,"InChI=1S/C5H7N3O2/c1-2-3(6)7-5(10)8-4(2)9/h1H3,(H4,6,7,8,9,10)",pKa1,9.22,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-2,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5879,COc1cc(N)nc(OC)n1,"InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)",pKaH1,3.22,,,,,S9,,,"pyrimidine, 4-amino-2,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5880,Cc1cc(C)nc(N)n1,"InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,4.98,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5881,Cc1cc(N)nc(C)n1,"InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,6.97,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5881,Cc1cc(N)nc(C)n1,"InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,6.9,,C=0.001M,,,W18a,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5881,Cc1cc(N)nc(C)n1,"InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH2,-0.14,,C=0.001M,,,W18a,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5881,Cc1cc(N)nc(C)n1,"InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)",pKaH1,6.4,,C=0.001M,,,S9,,,"pyrimidine, 4-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5882,CN(C)c1nccc(N)n1,"InChI=1S/C6H10N4/c1-10(2)6-8-4-3-5(7)9-6/h3-4H,1-2H3,(H2,7,8,9)",pKaH1,7.62,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5883,CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,"InChI=1S/C12H21N5O5/c1-17(2)12-14-3-5(13)10(16-12)15-11-9(21)8(20)7(19)6(4-18)22-11/h3,6-9,11,18-21H,4,13H2,1-2H3,(H,14,15,16)/t6-,7-,8+,9-,11-/m1/s1",pKaH1,7.36,20,,O,Uncertain,P26,,,"pyrimidine, 5-amino-2-dimethylamino-4-(β-D-glucopyranosylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5884,CN(C)c1c(N)ncnc1O,"InChI=1S/C6H10N4O/c1-10(2)4-5(7)8-3-9-6(4)11/h3H,1-2H3,(H3,7,8,9,11)",pKaH1,4.18,20,,,,S58,,,"pyrimidine, 4-amino-5-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, +perrin_supp5884,CN(C)c1c(N)ncnc1O,"InChI=1S/C6H10N4O/c1-10(2)4-5(7)8-3-9-6(4)11/h3H,1-2H3,(H3,7,8,9,11)",pKa1,10.4,20,,,,S58,,,"pyrimidine, 4-amino-5-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, +perrin_supp5885,CN(C)c1nc(N)nc(O)c1[N+](=O)[O-],"InChI=1S/C6H9N5O3/c1-10(2)4-3(11(13)14)5(12)9-6(7)8-4/h1-2H3,(H3,7,8,9,12)",pKaH1,-0.62,20,,O6,Uncertain,Z10,,,"pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5885,CN(C)c1nc(N)nc(O)c1[N+](=O)[O-],"InChI=1S/C6H9N5O3/c1-10(2)4-3(11(13)14)5(12)9-6(7)8-4/h1-2H3,(H3,7,8,9,12)",pKa1,8.53,20,,O5,Uncertain,Z10,,,"pyrimidine, 2-amino-4-dimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5886,CNc1nc(N(C)C)ncc1N,"InChI=1S/C7H13N5/c1-9-6-5(8)4-10-7(11-6)12(2)3/h4H,8H2,1-3H3,(H,9,10,11)",pKaH1,8.28,20,,O,Uncertain,P26,,,"pyrimidine, 5-amino-2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5887,CNc1ncnc(N(C)C)c1N,"InChI=1S/C7H13N5/c1-9-6-5(8)7(12(2)3)11-4-10-6/h4H,8H2,1-3H3,(H,9,10,11)",pKaH1,5.3,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 5-amino-4-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5888,CN(C)c1nc(N)ncc1[N+](=O)[O-],"InChI=1S/C6H9N5O2/c1-10(2)5-4(11(12)13)3-8-6(7)9-5/h3H,1-2H3,(H2,7,8,9)",pKaH1,3.44,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-amino-4-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5889,CN(C)c1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C12H14N4/c1-16(2)11-5-3-9(4-6-11)10-7-14-12(13)15-8-10/h3-8H,1-2H3,(H2,13,14,15)",pKaH1,4.67,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5889,CN(C)c1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C12H14N4/c1-16(2)11-5-3-9(4-6-11)10-7-14-12(13)15-8-10/h3-8H,1-2H3,(H2,13,14,15)",pKaH2,2.48,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5890,Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1,"InChI=1S/C14H18N4/c1-9-13(10(2)17-14(15)16-9)11-5-7-12(8-6-11)18(3)4/h5-8H,1-4H3,(H2,15,16,17)",pKaH1,5.31,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5890,Cc1nc(N)nc(C)c1-c1ccc(N(C)C)cc1,"InChI=1S/C14H18N4/c1-9-13(10(2)17-14(15)16-9)11-5-7-12(8-6-11)18(3)4/h5-8H,1-4H3,(H2,15,16,17)",pKaH2,3.86,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 2-amino-5-(4-dimethylaminophenyl)-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5891,Cc1nc(N)nc(C)c1-c1cccc([N+](=O)[O-])c1,"InChI=1S/C12H12N4O2/c1-7-11(8(2)15-12(13)14-7)9-4-3-5-10(6-9)16(17)18/h3-6H,1-2H3,(H2,13,14,15)",pKaH1,4.47,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5892,Cc1nc(N)nc(C)c1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H12N4O2/c1-7-11(8(2)15-12(13)14-7)9-3-5-10(6-4-9)16(17)18/h3-6H,1-2H3,(H2,13,14,15)",pKaH1,4.54,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5893,Cc1nc(N)nc(C)c1-c1ccccc1,"InChI=1S/C12H13N3/c1-8-11(9(2)15-12(13)14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15)",pKaH1,4.91,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 2-amino-4,6-dimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5894,CCCc1c(C)nc(N)nc1C,"InChI=1S/C9H15N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4-5H2,1-3H3,(H2,10,11,12)",pKaH1,5.42,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-amino-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5895,CC#Cc1c(C)nc(N)nc1C,"InChI=1S/C9H11N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h1-3H3,(H2,10,11,12)",pKaH1,3.99,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5896,C#CCc1c(C)nc(N)nc1C,"InChI=1S/C9H11N3/c1-4-5-8-6(2)11-9(10)12-7(8)3/h1H,5H2,2-3H3,(H2,10,11,12)",pKaH1,4.49,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-amino-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5897,Nc1nc(N2CCCC2)cc(N2CCCC2)n1,"InChI=1S/C12H19N5/c13-12-14-10(16-5-1-2-6-16)9-11(15-12)17-7-3-4-8-17/h9H,1-8H2,(H2,13,14,15)",pKaH1,7.56,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2-amino-4,6-dipyrrolidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5897,Nc1nc(N2CCCC2)cc(N2CCCC2)n1,"InChI=1S/C12H19N5/c13-12-14-10(16-5-1-2-6-16)9-11(15-12)17-7-3-4-8-17/h9H,1-8H2,(H2,13,14,15)",pKaH2,1.67,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2-amino-4,6-dipyrrolidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5898,CCOC(=O)c1cnc(O)nc1N,"InChI=1S/C7H9N3O3/c1-2-13-6(11)4-3-9-7(12)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,12)",pKaH1,3.28,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5898,CCOC(=O)c1cnc(O)nc1N,"InChI=1S/C7H9N3O3/c1-2-13-6(11)4-3-9-7(12)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,12)",pKa1,9.85,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5899,CCOC(=O)c1cnc(S)nc1N,"InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)",pKaH1,0.6,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5899,CCOC(=O)c1cnc(S)nc1N,"InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)",pKa1,7.58,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5900,CCOC(=O)c1cnc(C)nc1N,"InChI=1S/C8H11N3O2/c1-3-13-8(12)6-4-10-5(2)11-7(6)9/h4H,3H2,1-2H3,(H2,9,10,11)",pKaH1,4.53,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5901,CCNc1c(N)ncnc1O,"InChI=1S/C6H10N4O/c1-2-8-4-5(7)9-3-10-6(4)11/h3,8H,2H2,1H3,(H3,7,9,10,11)",pKaH1,4.79,20,,,,S38,,,"pyrimidine, 4-amino-5-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, +perrin_supp5901,CCNc1c(N)ncnc1O,"InChI=1S/C6H10N4O/c1-2-8-4-5(7)9-3-10-6(4)11/h3,8H,2H2,1H3,(H3,7,9,10,11)",pKa1,9.84,20,,,,S38,,,"pyrimidine, 4-amino-5-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, +perrin_supp5902,CCNc1ncnc(O)c1N,"InChI=1S/C6H10N4O/c1-2-8-5-4(7)6(11)10-3-9-5/h3H,2,7H2,1H3,(H2,8,9,10,11)",pKaH1,3.52,20,,,,S58,,,"pyrimidine, 5-amino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, +perrin_supp5902,CCNc1ncnc(O)c1N,"InChI=1S/C6H10N4O/c1-2-8-5-4(7)6(11)10-3-9-5/h3H,2,7H2,1H3,(H2,8,9,10,11)",pKa1,10.12,20,,,,S58,,,"pyrimidine, 5-amino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, +perrin_supp5903,Nc1ncc(F)c(O)n1,"InChI=1S/C4H4FN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKaH1,2.57,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-fluoro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5903,Nc1ncc(F)c(O)n1,"InChI=1S/C4H4FN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)",pKa1,8.04,not_stated,,O,Uncertain,W11,,,"pyrimidine, 2-amino-5-fluoro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5904,Nc1nc(O)ncc1F,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKaH1,2.83,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5904,Nc1nc(O)ncc1F,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",pKa1,10.87,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-5-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5905,Nc1cc(F)nc(O)n1,"InChI=1S/C4H4FN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)",pKaH1,1.5,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5905,Nc1cc(F)nc(O)n1,"InChI=1S/C4H4FN3O/c5-2-1-3(6)8-4(9)7-2/h1H,(H3,6,7,8,9)",pKa1,9.05,not_stated,,O,Uncertain,W11,,,"pyrimidine, 4-amino-6-fluoro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5906,Nc1ncc(-c2ccc(F)cc2)cn1,"InChI=1S/C10H8FN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)",pKaH1,3.25,20,"I=0.01, ""practical' constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5907,Nc1ncncc1NC=O,"InChI=1S/C5H6N4O/c6-5-4(9-3-10)1-7-2-8-5/h1-3H,(H,9,10)(H2,6,7,8)",pKaH1,4.4,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5908,Nc1nc(O)ncc1NC=O,"InChI=1S/C5H6N4O2/c6-4-3(8-2-10)1-7-5(11)9-4/h1-2H,(H,8,10)(H3,6,7,9,11)",pKaH1,3.5,20,C=0.02M,E3bg,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5908,Nc1nc(O)ncc1NC=O,"InChI=1S/C5H6N4O2/c6-4-3(8-2-10)1-7-5(11)9-4/h1-2H,(H,8,10)(H3,6,7,9,11)",pKa1,10.92,20,I=0.01,O5,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5909,Cc1nc(O)nc(N)c1NC=O,"InChI=1S/C6H8N4O2/c1-3-4(8-2-11)5(7)10-6(12)9-3/h2H,1H3,(H,8,11)(H3,7,9,10,12)",pKaH1,3.84,20,C=0.01M,E3bg,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5909,Cc1nc(O)nc(N)c1NC=O,"InChI=1S/C6H8N4O2/c1-3-4(8-2-11)5(7)10-6(12)9-3/h2H,1H3,(H,8,11)(H3,7,9,10,12)",pKa1,11.44,20,I=0.01,O5,Approximate,A6,,,"pyrimidine, 4-amino-5-formamido-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5910,CNc1ncc(NC=O)c(N)n1,"InChI=1S/C6H9N5O/c1-8-6-9-2-4(10-3-12)5(7)11-6/h2-3H,1H3,(H,10,12)(H3,7,8,9,11)",pKaH1,6.09,20,C=0.01M,E3bg,Approximate,B90,,,"pyrimidine, 4-amino-5-formamido-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5911,CSc1ncc(NC=O)c(N)n1,"InChI=1S/C6H8N4OS/c1-12-6-8-2-4(9-3-11)5(7)10-6/h2-3H,1H3,(H,9,11)(H2,7,8,10)",pKaH1,3.66,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-5-formamido-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5912,Cn1c(N)c(C=O)cnc1=N,"InChI=1S/C6H8N4O/c1-10-5(7)4(3-11)2-9-6(10)8/h2-3,8H,7H2,1H3",pKaH1,8.45,20,C=0.005M,E3bg,Approximate,B94,,,"pyrimidine, 4-amino-5-formyl-2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5913,CN=c1ncc(C=O)c(N)n1C,"InChI=1S/C7H10N4O/c1-9-7-10-3-5(4-12)6(8)11(7)2/h3-4H,8H2,1-2H3",pKaH1,8.66,20,C=0.001M,E3bg,Approximate,B94,,,"pyrimidine, 4-amino-5-formyl-2,3-dihydro-3-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5914,Cc1ncc(C=O)c(N)n1,"InChI=1S/C6H7N3O/c1-4-8-2-5(3-10)6(7)9-4/h2-3H,1H3,(H2,7,8,9)",pKaH1,4.46,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-5-formyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5915,Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1,"InChI=1S/C6H7N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h2H,1H2,(H4,7,8,9,10,13)",pKaH1,2.34,20,C=0.001M,O5,Approximate,Z10,,,"pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5915,Nc1nc(O)c([N+](=O)[O-])c(NCC=O)n1,"InChI=1S/C6H7N5O4/c7-6-9-4(8-1-2-12)3(11(14)15)5(13)10-6/h2H,1H2,(H4,7,8,9,10,13)",pKa1,8.5,20,C=0.001M,E3bg,Approximate,Z10,,,"pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5916,Cn1c(N)nc(NCC=O)c([N+](=O)[O-])c1=O,"InChI=1S/C7H9N5O4/c1-11-6(14)4(12(15)16)5(9-2-3-13)10-7(11)8/h3,9H,2H2,1H3,(H2,8,10)",pKaH1,2.45,20,,O5,Uncertain,Z10,,,"pyrimidine, 2-amino-4-formylmethylamino-1-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5917,Cn1c(N)nc(NC2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O,"InChI=1S/C11H17N5O9/c1-15-9(21)4(16(23)24)8(13-10(15)12)14-11(22)7(20)6(19)5(18)3(2-17)25-11/h3,5-7,14,17-20,22H,2H2,1H3,(H2,12,13)/t3-,5-,6+,7-,11?/m1/s1",pKaH1,-0.89,20,,O,Uncertain,P27,,,"pyrimidine, 2-amino-4-D-glucopyranosamino-1,6-dihydro-1-methyl-5-nitro-6-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5918,Cn1c(N)nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O,"InChI=1S/C11H17N5O8/c1-15-10(21)4(16(22)23)8(14-11(15)12)13-9-7(20)6(19)5(18)3(2-17)24-9/h3,5-7,9,13,17-20H,2H2,1H3,(H2,12,14)/t3-,5-,6+,7-,9-/m1/s1",pKaH1,-1.29,20,,O,Uncertain,P26,,,"pyrimidine, 2-amino-4-β-D-glucopyranosylamino-1,6-dihydro-1-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5919,Cc1nc(N)c([N+](=O)[O-])c(NN)n1,"InChI=1S/C5H8N6O2/c1-2-8-4(6)3(11(12)13)5(9-2)10-7/h7H2,1H3,(H3,6,8,9,10)",pKaH1,4.03,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-6-hydrazino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5920,NNc1ncnc(N)c1[N+](=O)[O-],"InChI=1S/C4H6N6O2/c5-3-2(10(11)12)4(9-6)8-1-7-3/h1H,6H2,(H3,5,7,8,9)",pKaH1,3.65,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-6-hydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.68,20,Extrapolated to I=0,O5,Approximate,C21,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.67,20,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.64,30,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.3,30,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.54,40,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,11.97,40,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.45,50,"I=0.20, ""practical "" constants",O5,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.91,20,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.82,30,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.72,40,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5921,Nc1ccnc(O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.62,50,I=0,E3bg,Uncertain,L18,,,"pyrimidine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5922,Cc1nc(N)c(C)c(O)n1,"InChI=1S/C6H9N3O/c1-3-5(7)8-4(2)9-6(3)10/h1-2H3,(H3,7,8,9,10)",pKaH1,2.63,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5922,Cc1nc(N)c(C)c(O)n1,"InChI=1S/C6H9N3O/c1-3-5(7)8-4(2)9-6(3)10/h1-2H3,(H3,7,8,9,10)",pKa1,11.41,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5923,Nc1cc(O)nc(S)n1,"InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKaH1,0.3,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5923,Nc1cc(O)nc(S)n1,"InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)",pKa1,7.25,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4-amino-6-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5924,CNc1nc(N)nc(O)c1[N+](=O)[O-],"InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)",pKaH1,-0.37,20,C=0.001M,O6,Uncertain,Z10,,,"pyrimidine, 2-amino-4-hydroxy-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5924,CNc1nc(N)nc(O)c1[N+](=O)[O-],"InChI=1S/C5H7N5O3/c1-7-3-2(10(12)13)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)",pKa1,8.7,20,C=0.001M,E3bg,Uncertain,Z10,,,"pyrimidine, 2-amino-4-hydroxy-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5925,CNc1ccccc1Sc1cnc(N)nc1O,"InChI=1S/C11H12N4OS/c1-13-7-4-2-3-5-8(7)17-9-6-14-11(12)15-10(9)16/h2-6,13H,1H3,(H3,12,14,15,16)",pKaH2,2.1,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-(2-methylamino)phenylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5925,CNc1ccccc1Sc1cnc(N)nc1O,"InChI=1S/C11H12N4OS/c1-13-7-4-2-3-5-8(7)17-9-6-14-11(12)15-10(9)16/h2-6,13H,1H3,(H3,12,14,15,16)",pKaH1,3.6,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-(2-methylamino)phenylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5925,CNc1ccccc1Sc1cnc(N)nc1O,"InChI=1S/C11H12N4OS/c1-13-7-4-2-3-5-8(7)17-9-6-14-11(12)15-10(9)16/h2-6,13H,1H3,(H3,12,14,15,16)",pKa1,8.7,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-(2-methylamino)phenylthio-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp5926,CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F,"InChI=1S/C7H8F3N5O2/c1-12-3-2(4(16)15-6(11)14-3)13-5(17)7(8,9)10/h1H3,(H,13,17)(H4,11,12,14,15,16)",pKaH1,1.53,20,,O6,Uncertain,P35,,,"pyrimidine, 2-amino-6-hydroxy-4-methylamino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5926,CNc1nc(N)nc(O)c1NC(=O)C(F)(F)F,"InChI=1S/C7H8F3N5O2/c1-12-3-2(4(16)15-6(11)14-3)13-5(17)7(8,9)10/h1H3,(H,13,17)(H4,11,12,14,15,16)",pKa1,10.3,20,,O5,Approximate,P35,,,"pyrimidine, 2-amino-6-hydroxy-4-methylamino-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp5927,Cc1cccc(Sc2cnc(N)nc2O)c1,"InChI=1S/C11H11N3OS/c1-7-3-2-4-8(5-7)16-9-6-13-11(12)14-10(9)15/h2-6H,1H3,(H3,12,13,14,15)",pKaH1,4.18,not_stated,,O5,Uncertain,G7,,,"pyrimidine, 2-amino-4-hydroxy-5-(3-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5929,Nc1ncc(Sc2ccccc2)c(O)n1,"InChI=1S/C10H9N3OS/c11-10-12-6-8(9(14)13-10)15-7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)",pKaH1,2.88,not_stated,Insufficient details,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5929,Nc1ncc(Sc2ccccc2)c(O)n1,"InChI=1S/C10H9N3OS/c11-10-12-6-8(9(14)13-10)15-7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)",pKa1,8.52,not_stated,Insufficient details,O5,Uncertain,R23,,,"pyrimidine, 2-amino-4-hydroxy-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5931,Nc1ncc(I)cn1,"InChI=1S/C4H4IN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)",pKaH1,2.2,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 2-amino-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5932,Nc1nccc(S)n1,"InChI=1S/C4H5N3S/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKaH1,2.83,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5932,Nc1nccc(S)n1,"InChI=1S/C4H5N3S/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)",pKa1,8.05,20,C=0.005M,E3bg,Uncertain,B103,,,"pyrimidine, 2-amino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp5933,Nc1cc(S)ncn1,"InChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)",pKaH1,-0.24,20,Ho scale,O6,Uncertain,B97,,,"pyrimidine, 4-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5933,Nc1cc(S)ncn1,"InChI=1S/C4H5N3S/c5-3-1-4(8)7-2-6-3/h1-2H,(H3,5,6,7,8)",pKa1,9.25,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-amino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5934,CNc1nc(S)nc(C)c1N,"InChI=1S/C6H10N4S/c1-3-4(7)5(8-2)10-6(11)9-3/h7H2,1-2H3,(H2,8,9,10,11)",pKaH1,2.99,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-mercapto-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5934,CNc1nc(S)nc(C)c1N,"InChI=1S/C6H10N4S/c1-3-4(7)5(8-2)10-6(11)9-3/h7H2,1-2H3,(H2,8,9,10,11)",pKa1,11.55,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-mercapto-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5935,CNc1nc(C)nc(S)c1N,"InChI=1S/C6H10N4S/c1-3-9-5(8-2)4(7)6(11)10-3/h7H2,1-2H3,(H2,8,9,10,11)",pKaH1,2.77,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-4-mercapto-2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5935,CNc1nc(C)nc(S)c1N,"InChI=1S/C6H10N4S/c1-3-9-5(8-2)4(7)6(11)10-3/h7H2,1-2H3,(H2,8,9,10,11)",pKa1,10.49,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-4-mercapto-2-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5936,COc1ccnc(N)n1,"InChI=1S/C5H7N3O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.51,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5937,COc1nccc(N)n1,"InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.3,20,No details,O5,Uncertain,B93,,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5937,COc1nccc(N)n1,"InChI=1S/C5H7N3O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.3,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp5938,COc1ncncc1N,"InChI=1S/C5H7N3O/c1-9-5-4(6)2-7-3-8-5/h2-3H,6H2,1H3",pKaH1,4.22,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-amino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5939,COc1cc(N)nc(C)n1,"InChI=1S/C6H9N3O/c1-4-8-5(7)3-6(9-4)10-2/h3H,1-2H3,(H2,7,8,9)",pKaH1,4.42,,,,,S9,,,"pyrimidine, 4-amino-6-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5940,COc1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C11H11N3O/c1-15-10-4-2-8(3-5-10)9-6-13-11(12)14-7-9/h2-7H,1H3,(H2,12,13,14)",pKaH1,3.32,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5941,Cc1nccc(N)n1,"InChI=1S/C5H7N3/c1-4-7-3-2-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,6.53,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5941,Cc1nccc(N)n1,"InChI=1S/C5H7N3/c1-4-7-3-2-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.89,,,,,S9,,,"pyrimidine, 4-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5942,Cc1cc(N)ncn1,"InChI=1S/C5H7N3/c1-4-2-5(6)8-3-7-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,5.5,,,,,S9,,,"pyrimidine, 4-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5943,CNc1ccnc(N)n1,"InChI=1S/C5H8N4/c1-7-4-2-3-8-5(6)9-4/h2-3H,1H3,(H3,6,7,8,9)",pKaH1,7.75,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5944,CNc1nc(C)nc(NC)c1N,"InChI=1S/C7H13N5/c1-4-11-6(9-2)5(8)7(10-3)12-4/h8H2,1-3H3,(H2,9,10,11,12)",pKaH1,6.89,20,C=0.01M,E3bg,Approximate,B90,,,"pyrimidine, 5-amino-2-methyl-4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5945,CNc1c(C)ncnc1N,"InChI=1S/C6H10N4/c1-4-5(8-2)6(7)10-3-9-4/h3,8H,1-2H3,(H2,7,9,10)",pKaH1,6.07,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5946,CNc1nc(C)ncc1N,"InChI=1S/C6H10N4/c1-4-9-3-5(7)6(8-2)10-4/h3H,7H2,1-2H3,(H,8,9,10)",pKaH1,7.4,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5947,CNc1ncnc(C)c1N,"InChI=1S/C6H10N4/c1-4-5(7)6(8-2)10-3-9-4/h3H,7H2,1-2H3,(H,8,9,10)",pKaH1,6.77,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-4-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5948,CNc1c(C)nc(SC)nc1N,"InChI=1S/C7H12N4S/c1-4-5(9-2)6(8)11-7(10-4)12-3/h9H,1-3H3,(H2,8,10,11)",pKaH1,5.36,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5949,CNc1nc(C)nc(SC)c1N,"InChI=1S/C7H12N4S/c1-4-10-6(9-2)5(8)7(11-4)12-3/h8H2,1-3H3,(H,9,10,11)",pKaH1,5.97,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-amino-2-methyl-4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5950,CC(=O)Nc1c(C)ncnc1N,"InChI=1S/C7H10N4O/c1-4-6(11-5(2)12)7(8)10-3-9-4/h3H,1-2H3,(H,11,12)(H2,8,9,10)",pKaH1,4.52,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylformamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5951,CSc1nc(C)c(NC(C)=O)c(N)n1,"InChI=1S/C8H12N4OS/c1-4-6(11-5(2)13)7(9)12-8(10-4)14-3/h1-3H3,(H,11,13)(H2,9,10,12)",pKaH1,3.97,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 4-amino-6-methyl-5-methylformamido-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5952,Cc1ncc([N+](=O)[O-])c(N)n1,"InChI=1S/C5H6N4O2/c1-3-7-2-4(9(10)11)5(6)8-3/h2H,1H3,(H2,6,7,8)",pKaH1,2.67,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5953,CN(N=O)c1cncnc1N,"InChI=1S/C5H7N5O/c1-10(9-11)4-2-7-3-8-5(4)6/h2-3H,1H3,(H2,6,7,8)",pKaH1,3.64,20,I=0.01,O5,Approximate,A5,,,"pyrimidine, 4-amino-5-methylnitrosamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5954,CSc1ccnc(N)n1,"InChI=1S/C5H7N3S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)",pKaH1,4.73,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-amino-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5955,CSc1nccc(N)n1,"InChI=1S/C5H7N3S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,4.89,20,C=0.005M,E3bg,Uncertain,B103,,,"pyrimidine, 4-amino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5956,CSc1cc(N)ncn1,"InChI=1S/C5H7N3S/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3,(H2,6,7,8)",pKaH1,3.94,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-amino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5957,Nc1ncc([N+](=O)[O-])cn1,"InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)",pKaH1,0.32,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5957,Nc1ncc([N+](=O)[O-])cn1,"InChI=1S/C4H4N4O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H,(H2,5,6,7)",pKaH2,-8.4,not_stated,In aq. H2SO4 solutions,O6,Uncertain,B38,,,"pyrimidine, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5958,Nc1ncncc1[N+](=O)[O-],"InChI=1S/C4H4N4O2/c5-4-3(8(9)10)1-6-2-7-4/h1-2H,(H2,5,6,7)",pKaH1,1.98,20,"Ho scale, aq. HCl solutions",O6,Approximate,B48,,,"pyrimidine, 4-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5959,Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1,"InChI=1S/C10H8N4O2/c11-10-12-5-8(6-13-10)7-1-3-9(4-2-7)14(15)16/h1-6H,(H2,11,12,13)",pKaH1,2.7,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5960,Nc1nc(C=Cc2ccccc2)ncc1[N+](=O)[O-],"InChI=1S/C12H10N4O2/c13-12-10(16(17)18)8-14-11(15-12)7-6-9-4-2-1-3-5-9/h1-8H,(H2,13,14,15)",pKaH1,2.3,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-amino-5-nitro-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5961,Nc1ncc(-c2ccccc2)cn1,"InChI=1S/C10H9N3/c11-10-12-6-9(7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)",pKaH1,3.32,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5962,Cn1cc(-c2ccc(N)cc2)cnc1=N,"InChI=1S/C11H12N4/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,12H2,1H3",pKaH1,10.97,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5962,Cn1cc(-c2ccc(N)cc2)cnc1=N,"InChI=1S/C11H12N4/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,12H2,1H3",pKaH2,3.41,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5963,Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1,"InChI=1S/C13H16N4/c1-8-12(9(2)17(3)13(15)16-8)10-4-6-11(14)7-5-10/h4-7,15H,14H2,1-3H3",pKaH1,11.71,20,C=10-4M I=0.01,O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5963,Cc1nc(=N)n(C)c(C)c1-c1ccc(N)cc1,"InChI=1S/C13H16N4/c1-8-12(9(2)17(3)13(15)16-8)10-4-6-11(14)7-5-10/h4-7,15H,14H2,1-3H3",pKaH2,3.64,20,C=10-4M I=0.01,O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5964,Cn1cc(-c2ccc(N)cc2)cnc1=O,"InChI=1S/C11H11N3O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3",pKaH1,3.91,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 5-p-aminophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5964,Cn1cc(-c2ccc(N)cc2)cnc1=O,"InChI=1S/C11H11N3O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3",pKaH2,1.82,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 5-p-aminophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5965,CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1,"InChI=1S/C13H16N4/c1-8-12(9(2)17-13(15-3)16-8)10-4-6-11(14)7-5-10/h4-7H,14H2,1-3H3,(H,15,16,17)",pKaH1,5.29,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5965,CNc1nc(C)c(-c2ccc(N)cc2)c(C)n1,"InChI=1S/C13H16N4/c1-8-12(9(2)17-13(15-3)16-8)10-4-6-11(14)7-5-10/h4-7H,14H2,1-3H3,(H,15,16,17)",pKaH2,3.77,20,"C=10-4M, I=0.01, corrected for pK overlap",O5,Approximate,B76a,,,"pyrimidine, 5-(4-aminophenyl)-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5966,COc1ncc(-c2ccc(N)cc2)cn1,"InChI=1S/C11H11N3O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3",pKaH1,4.02,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 5-p-aminophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5966,COc1ncc(-c2ccc(N)cc2)cn1,"InChI=1S/C11H11N3O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3",pKaH2,0.37,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-aminophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5967,CNc1ncc(-c2ccc(N)cc2)cn1,"InChI=1S/C11H12N4/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3,(H,13,14,15)",pKaH1,4.25,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5967,CNc1ncc(-c2ccc(N)cc2)cn1,"InChI=1S/C11H12N4/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,12H2,1H3,(H,13,14,15)",pKaH2,2.99,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-aminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5968,Nc1ccccc1Sc1cnc(O)nc1O,"InChI=1S/C10H9N3O2S/c11-6-3-1-2-4-7(6)16-8-5-12-10(15)13-9(8)14/h1-5H,11H2,(H2,12,13,14,15)",pKaH1,2.99,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 5-(2-amino)phenylthio-2,4-dihydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp5968,Nc1ccccc1Sc1cnc(O)nc1O,"InChI=1S/C10H9N3O2S/c11-6-3-1-2-4-7(6)16-8-5-12-10(15)13-9(8)14/h1-5H,11H2,(H2,12,13,14,15)",pKa1,8.3,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 5-(2-amino)phenylthio-2,4-dihydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp5969,Nc1cc(N2CCCCC2)ncn1,"InChI=1S/C9H14N4/c10-8-6-9(12-7-11-8)13-4-2-1-3-5-13/h6-7H,1-5H2,(H2,10,11,12)",pKaH1,5.85,,,,,S9,,,"pyrimidine, 4-amino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5970,NC1CN=CNC1,"InChI=1S/C4H9N3/c5-4-1-6-3-7-2-4/h3-4H,1-2,5H2,(H,6,7)",pKaH1,>12,20,I=0.01,O6,,E22,,,"pyrimidine, 5-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5970,NC1CN=CNC1,"InChI=1S/C4H9N3/c5-4-1-6-3-7-2-4/h3-4H,1-2,5H2,(H,6,7)",pKaH2,5.89,20,I=0.01,O5,Approximate,E22,,,"pyrimidine, 5-amino-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5971,CN1C=CC(N)N(C)C1=O,"InChI=1S/C6H11N3O/c1-8-4-3-5(7)9(2)6(8)10/h3-5H,7H2,1-2H3",pKaH1,4.25,,No details,,Uncertain,W12,,,"pyrimidine, 4-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5972,Nc1c(NCCO)[nH]c(=O)[nH]c1=O,"InChI=1S/C6H10N4O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2,7H2,(H3,8,9,10,12,13)",pKaH1,4.13,20,"C=6x10-5M, as sulphate, aqueous solutions unstable",O5,Uncertain,B20,,,"pyrimidine, 5-amino-1,2,3,4-tetrahydro-6-(β-hydroxyethylamino)2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aqueous +perrin_supp5973,NC1=NC(=O)CCN1,"InChI=1S/C4H7N3O/c5-4-6-2-1-3(8)7-4/h1-2H2,(H3,5,6,7,8)",pKaH1,7.05,,No details,,Uncertain,G25,,,"pyrimidine, 2-amino-3,4,5,6-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5974,Cc1ccc(-c2cnc(N)nc2)cc1,"InChI=1S/C11H11N3/c1-8-2-4-9(5-3-8)10-6-13-11(12)14-7-10/h2-7H,1H3,(H2,12,13,14)",pKaH1,3.34,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-amino-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5975,Nc1ccnc(C(F)(F)F)n1,"InChI=1S/C5H4F3N3/c6-5(7,8)4-10-2-1-3(9)11-4/h1-2H,(H2,9,10,11)",pKaH1,1.39,,No details,O,Uncertain,B31,,,"pyrimidine, 4-amino-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5976,Cn1cc(Nc2ccccc2)cnc1=N,"InChI=1S/C11H12N4/c1-15-8-10(7-13-11(15)12)14-9-5-3-2-4-6-9/h2-8,12,14H,1H3",pKaH1,10.97,20,"C=7x10 M, as hydriodide, I=0.01",O5,Uncertain,B78,,,"pyrimidine, 5-(p-anilino)-1,2-dihydro-2-imino-1-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5977,O=C(Nc1ncccn1)c1ccccc1,"InChI=1S/C11H9N3O/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11/h1-8H,(H,12,13,14,15)",pKaH1,1.56,20,Ho scale,O6,Approximate,E22,,,"pyrimidine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5977,O=C(Nc1ncccn1)c1ccccc1,"InChI=1S/C11H9N3O/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11/h1-8H,(H,12,13,14,15)",pKa1,11.2,20,I=0.01,O5,Approximate,E22,,,"pyrimidine, 2-benzamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5978,O=C(NC1=NCCCN1)c1ccccc1,"InChI=1S/C11H13N3O/c15-10(9-5-2-1-3-6-9)14-11-12-7-4-8-13-11/h1-3,5-6H,4,7-8H2,(H2,12,13,14,15)",pKaH1,7.12,20,I=0.01,O5,Approximate,E22,,,"pyrimidine, 2-benzamido-1,4,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5979,c1ccc(CNc2ncccn2)cc1,"InChI=1S/C11H11N3/c1-2-5-10(6-3-1)9-14-11-12-7-4-8-13-11/h1-8H,9H2,(H,12,13,14)",pKaH1,3.55,20,C=0.001M,E3bg,Approximate,B88,,,"pyrimidine, 2-benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5980,c1ccc(CN=c2ncccn2Cc2ccccc2)cc1,"InChI=1S/C18H17N3/c1-3-8-16(9-4-1)14-20-18-19-12-7-13-21(18)15-17-10-5-2-6-11-17/h1-13H,14-15H2",pKaH1,10.55,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1-benzyl-2-benzylimino-1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5981,NNc1nc(Cc2ccccc2)nc(NN)c1[N+](=O)[O-],"InChI=1S/C11H13N7O2/c12-16-10-9(18(19)20)11(17-13)15-8(14-10)6-7-4-2-1-3-5-7/h1-5H,6,12-13H2,(H2,14,15,16,17)",pKaH1,4.06,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 2-benzyl-4,6-dihydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5982,N=c1ncccn1Cc1ccccc1,"InChI=1S/C11H11N3/c12-11-13-7-4-8-14(11)9-10-5-2-1-3-6-10/h1-8,12H,9H2",pKaH1,10.11,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1-benzyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5983,CC(C)N=c1ncccn1Cc1ccccc1,"InChI=1S/C14H17N3/c1-12(2)16-14-15-9-6-10-17(14)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3",pKaH1,11.5,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1-benzyl-1,2-dihydro-2-isopropylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5984,CN=c1ncccn1Cc1ccccc1,"InChI=1S/C12H13N3/c1-13-12-14-8-5-9-15(12)10-11-6-3-2-4-7-11/h2-9H,10H2,1H3",pKaH1,11.12,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1-benzyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5985,CC(C)n1cccnc1=NCc1ccccc1,"InChI=1S/C14H17N3/c1-12(2)17-10-6-9-15-14(17)16-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3",pKaH1,11.16,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-benzylimino-1,2-dihydro-1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5986,Cn1cccnc1=NCc1ccccc1,"InChI=1S/C12H13N3/c1-15-9-5-8-13-12(15)14-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3",pKaH1,11.12,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 2-benzylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5987,O=[N+]([O-])c1cnc(Cc2ccccc2)nc1,"InChI=1S/C11H9N3O2/c15-14(16)10-7-12-11(13-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2",pKaH1,0.51,20,aq. HCl solutions,O6,Approximate,B49,,,"pyrimidine, 2-benzyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp5988,Cc1cc(C)n(OCc2ccccc2)c(=O)n1,"InChI=1S/C13H14N2O2/c1-10-8-11(2)15(13(16)14-10)17-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3",pKaH1,3.1,30,"I=0.1(NaCl), ""mixed"" constant",E3dg,Uncertain,Z11,,,"pyrimidine, 1-benzyloxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5989,Cc1nc(O)nc(O)c1N(CCCl)CCCl,"InChI=1S/C9H13Cl2N3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)",pKb1,10.3,10.3,,E,,E25,,,"pyrimidine, 5-[bis(2-chloroethyl)]amino-2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp5989,Cc1nc(O)nc(O)c1N(CCCl)CCCl,"InChI=1S/C9H13Cl2N3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)",pKb2,12.2,10.3,,E,,E25,,,"pyrimidine, 5-[bis(2-chloroethyl)]amino-2,4-dihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp5990,CN(C)c1ccnc(N(C)C)n1,"InChI=1S/C8H14N4/c1-11(2)7-5-6-9-8(10-7)12(3)4/h5-6H,1-4H3",pKaH1,8.16,20,C=0.005M,E3bg,Uncertain,B101,,,"pyrimidine, 2.4-bisdimethylamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp5991,CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1,"InChI=1S/C8H13N5O3/c1-11(2)6-5(13(15)16)7(14)10-8(9-6)12(3)4/h1-4H3,(H,9,10,14)",pKaH1,-1.59,20,,O6,Uncertain,Z10,,,"pyrimidine, 2,4-bisdimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5991,CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1,"InChI=1S/C8H13N5O3/c1-11(2)6-5(13(15)16)7(14)10-8(9-6)12(3)4/h1-4H3,(H,9,10,14)",pKa1,8.52,20,,O5,Uncertain,Z10,,,"pyrimidine, 2,4-bisdimethylamino-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5992,CCNc1ncnc(O)c1NCC,"InChI=1S/C8H14N4O/c1-3-9-6-7(10-4-2)11-5-12-8(6)13/h5,9H,3-4H2,1-2H3,(H2,10,11,12,13)",pKaH1,4.83,20,,,,S58,,,"pyrimidine, 4,5-bisethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5992,CCNc1ncnc(O)c1NCC,"InChI=1S/C8H14N4O/c1-3-9-6-7(10-4-2)11-5-12-8(6)13/h5,9H,3-4H2,1-2H3,(H2,10,11,12,13)",pKa1,10.05,20,,,,S58,,,"pyrimidine, 4,5-bisethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5993,CNc1nc(SC)nc(NC)c1[N+](=O)[O-],"InChI=1S/C7H11N5O2S/c1-8-5-4(12(13)14)6(9-2)11-7(10-5)15-3/h1-3H3,(H2,8,9,10,11)",pKaH1,1.55,20,,O6,Approximate,B90,,,"pyrimidine, 4,6-bismethylamino-2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5994,CNc1ncnc(NC)c1[N+](=O)[O-],"InChI=1S/C6H9N5O2/c1-7-5-4(11(12)13)6(8-2)10-3-9-5/h3H,1-2H3,(H2,7,8,9,10)",pKaH1,2.52,20,,O5,Approximate,B90,,,"pyrimidine, 4,6-bismethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5995,CSc1cc(SC)ncn1,"InChI=1S/C6H8N2S2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.56,21,4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 4,6-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,4% ethanol +perrin_supp5995,CSc1cc(SC)ncn1,"InChI=1S/C6H8N2S2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH2,-5.6,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp5996,Brc1ncccn1,InChI=1S/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H,pKaH1,-1.63,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,B73,,,"pyrimidine, 2-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp5997,C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C17H24BrN3O4/c1-12(2)17(5-4-13(3)18)14(22)19-16(24)21(15(17)23)7-6-20-8-10-25-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(H,19,22,24)",pKaH1,4.98,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 5-(3-bromobutadienyl)-1,2,5,6-tetrahydro-4-hydroxy-5-isopropyl-1-(2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5997,C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C17H24BrN3O4/c1-12(2)17(5-4-13(3)18)14(22)19-16(24)21(15(17)23)7-6-20-8-10-25-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(H,19,22,24)",pKa1,8.64,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 5-(3-bromobutadienyl)-1,2,5,6-tetrahydro-4-hydroxy-5-isopropyl-1-(2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp5998,CCCCNc1ncc(Br)cn1,"InChI=1S/C8H12BrN3/c1-2-3-4-10-8-11-5-7(9)6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)",pKaH1,2.19,20,Ho scale and I=0.01 buffers,"O5, O6",Approximate,B85,,,"pyrimidine, 5-bromo-2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp5999,CC(C)(C)Nc1ncc(Br)cn1,"InChI=1S/C8H12BrN3/c1-8(2,3)12-7-10-4-6(9)5-11-7/h4-5H,1-3H3,(H,10,11,12)",pKaH1,2.12,20,Ho scale and I=0.01 buffers,"O5, O6",Approximate,B85,,,"pyrimidine, 5-bromo-2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6000,CCCCNc1ncncc1Br,"InChI=1S/C8H12BrN3/c1-2-3-4-11-8-7(9)5-10-6-12-8/h5-6H,2-4H2,1H3,(H,10,11,12)",pKaH1,4.44,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 5-bromo-4-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6001,CC(C)(C)Nc1ncncc1Br,"InChI=1S/C8H12BrN3/c1-8(2,3)12-7-6(9)4-10-5-11-7/h4-5H,1-3H3,(H,10,11,12)",pKaH1,4.64,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 5-bromo-4-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6002,Cn1cc(Br)c(C(C)(C)C)nc1=N,"InChI=1S/C9H14BrN3/c1-9(2,3)7-6(10)5-13(4)8(11)12-7/h5,11H,1-4H3",pKaH1,11.17,20,,O5,Approximate,B96,,,"pyrimidine, 5-bromo-4-t-butyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6004,Cc1nc(=N)n(C)cc1Br,"InChI=1S/C6H8BrN3/c1-4-5(7)3-10(2)6(8)9-4/h3,8H,1-2H3",pKaH1,10.28,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6005,Cn1cc(Br)cnc1=N,"InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,10.41,10,"""Practical constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6005,Cn1cc(Br)cnc1=N,"InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,10.12,20,"""Practical' constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6005,Cn1cc(Br)cnc1=N,"InChI=1S/C5H6BrN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,9.97,20,Extrapolated to I=0,O5,Approximate,P20,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6006,Cc1nc(=N)n(C)c(C)c1Br,"InChI=1S/C7H10BrN3/c1-4-6(8)5(2)11(3)7(9)10-4/h9H,1-3H3",pKaH1,11,20,I=0.01,O5,Uncertain,B88,,,"pyrimidine, 5-bromo-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6007,CN=c1ncc(Br)cn1C,"InChI=1S/C6H8BrN3/c1-8-6-9-3-5(7)4-10(6)2/h3-4H,1-2H3",pKaH1,10.62,20,I=0.01,O5,Approximate,B101,,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6008,Cn1cc(Br)cnc1=O,"InChI=1S/C5H5BrN2O/c1-8-3-4(6)2-7-5(8)9/h2-3H,1H3",pKaH1,0.55,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6009,Cn1cncc(Br)c1=O,"InChI=1S/C5H5BrN2O/c1-8-3-7-2-4(6)5(8)9/h2-3H,1H3",pKaH1,0.14,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B91,,,"pyrimidine, 5-bromo-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6010,CNc1nc(N(C)C)ncc1Br,"InChI=1S/C7H11BrN4/c1-9-6-5(8)4-10-7(11-6)12(2)3/h4H,1-3H3,(H,9,10,11)",pKaH1,6.47,20,C=0.005M,E3bg,Uncertain,B101,,,"pyrimidine, 5-bromo-2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6011,CNc1ncc(Br)c(N(C)C)n1,"InChI=1S/C7H11BrN4/c1-9-7-10-4-5(8)6(11-7)12(2)3/h4H,1-3H3,(H,9,10,11)",pKaH1,6.1,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 5-bromo-4-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6012,CNc1nc(C)c(Br)c(C)n1,"InChI=1S/C7H10BrN3/c1-4-6(8)5(2)11-7(9-3)10-4/h1-3H3,(H,9,10,11)",pKaH1,3.52,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 5-bromo-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6013,CC(C)CCC(C)Nc1ncc(Br)cn1,"InChI=1S/C11H18BrN3/c1-8(2)4-5-9(3)15-11-13-6-10(12)7-14-11/h6-9H,4-5H2,1-3H3,(H,13,14,15)",pKaH1,2.2,20,"C=8x10-5M, in aq. HCl solutions",O6,Approximate,B73,,,"pyrimidine, 5-bromo-2-(1,4-dimethylpentyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6014,CCOc1ncc(Br)cn1,"InChI=1S/C6H7BrN2O/c1-2-10-6-8-3-5(7)4-9-6/h3-4H,2H2,1H3",pKaH1,-0.42,20,Ho scale,O6,Uncertain,B91,,,"pyrimidine, 5-bromo-2-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6015,CCNc1ncc(Br)cn1,"InChI=1S/C6H8BrN3/c1-2-8-6-9-3-5(7)4-10-6/h3-4H,2H2,1H3,(H,8,9,10)",pKaH1,2.1,20,"Ho scale, aq. HCl solutions",O6,Approximate,B88,,,"pyrimidine, 5-bromo-2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6016,CCn1cc(Br)cnc1=N,"InChI=1S/C6H8BrN3/c1-2-10-4-5(7)3-9-6(10)8/h3-4,8H,2H2,1H3",pKaH1,10.52,10,"""Practical"" constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6016,CCn1cc(Br)cnc1=N,"InChI=1S/C6H8BrN3/c1-2-10-4-5(7)3-9-6(10)8/h3-4,8H,2H2,1H3",pKaH1,10.2,20,"""Practical"" constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6016,CCn1cc(Br)cnc1=N,"InChI=1S/C6H8BrN3/c1-2-10-4-5(7)3-9-6(10)8/h3-4,8H,2H2,1H3",pKaH1,9.89,30,"""Practical"" constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6017,CCn1cc(Br)cnc1=O,"InChI=1S/C6H7BrN2O/c1-2-9-4-5(7)3-8-6(9)10/h3-4H,2H2,1H3",pKaH1,0.62,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-1-ethyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6018,Oc1ncc(Br)cn1,"InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)",pKaH1,0.44,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6018,Oc1ncc(Br)cn1,"InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)",pKa1,7.36,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6019,Oc1ncncc1Br,"InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)",pKaH1,0.43,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6019,Oc1ncncc1Br,"InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)",pKa1,7.2,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6020,CC(C)CCNc1ncc(Br)cn1,"InChI=1S/C9H14BrN3/c1-7(2)3-4-11-9-12-5-8(10)6-13-9/h5-7H,3-4H2,1-2H3,(H,11,12,13)",pKaH1,2.31,20,In HCl and chloroacetate buffers,"O5, O6",Uncertain,B73,,,"pyrimidine, 5-bromo-2-isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6021,Sc1ncc(Br)cn1,"InChI=1S/C4H3BrN2S/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)",pKaH1,-0.43,20,Ho scale,O6,Uncertain,B91,,,"pyrimidine, 5-bromo-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6021,Sc1ncc(Br)cn1,"InChI=1S/C4H3BrN2S/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)",pKa1,5.52,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6022,Sc1ncncc1Br,"InChI=1S/C4H3BrN2S/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)",pKaH1,-0.46,20,Ho scale,O6,Uncertain,B91,,,"pyrimidine, 5-bromo-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6022,Sc1ncncc1Br,"InChI=1S/C4H3BrN2S/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)",pKa1,5.65,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 5-bromo-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6023,COc1ncc(Br)cn1,"InChI=1S/C5H5BrN2O/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3",pKaH1,-0.77,20,,O6,Uncertain,B85,,,"pyrimidine, 5-bromo-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6024,COc1ncncc1Br,"InChI=1S/C5H5BrN2O/c1-9-5-4(6)2-7-3-8-5/h2-3H,1H3",pKaH1,1.35,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 5-bromo-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6025,CNc1ncc(Br)c(C)n1,"InChI=1S/C6H8BrN3/c1-4-5(7)3-9-6(8-2)10-4/h3H,1-2H3,(H,8,9,10)",pKaH1,2.85,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 5-bromo-4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6026,CSc1ncc(Br)cn1,"InChI=1S/C5H5BrN2S/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3",pKaH1,-0.9,20,Ho scale,O6,Uncertain,B85,,,"pyrimidine, 5-bromo-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6027,CSc1ncncc1Br,"InChI=1S/C5H5BrN2S/c1-9-5-4(6)2-7-3-8-5/h2-3H,1H3",pKaH1,1.02,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 5-bromo-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6028,Cn1cc(-c2ccc(Br)cc2)cnc1=N,"InChI=1S/C11H10BrN3/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,1H3",pKaH1,10.45,20,"I=0.01, constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-bromophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6029,Cn1cc(-c2ccc(Br)cc2)cnc1=O,"InChI=1S/C11H9BrN2O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,1H3",pKaH1,1.89,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6030,Oc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C10H7BrN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)",pKaH1,1.63,20,"C=7x10-5M, in aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6030,Oc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C10H7BrN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)",pKa1,8.56,20,"C=6x10-5M, I=0.05",O5,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6031,COc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C11H9BrN2O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3",pKaH1,0.61,20,HCl solutions,O6,Approximate,B92,,,"pyrimidine, 5-p-bromophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6032,CNc1ncc(-c2ccc(Br)cc2)cn1,"InChI=1S/C11H10BrN3/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,1H3,(H,13,14,15)",pKaH1,3.17,20,"I=0.01, ""practical"" constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-bromophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6033,CCCCOc1ncccn1,"InChI=1S/C8H12N2O/c1-2-3-7-11-8-9-5-4-6-10-8/h4-6H,2-3,7H2,1H3",pKaH1,1.35,20,"Ho scale, in aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6034,CCC(C)Oc1ncccn1,"InChI=1S/C8H12N2O/c1-3-7(2)11-8-9-5-4-6-10-8/h4-7H,3H2,1-2H3",pKaH1,1.63,20,"Ho scale, in aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-sec-butoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6035,CCCCNc1ccncn1,"InChI=1S/C8H13N3/c1-2-3-5-10-8-4-6-9-7-11-8/h4,6-7H,2-3,5H2,1H3,(H,9,10,11)",pKaH1,6.4,20,"Ho scale, in aq. HCl solutions",O5,Approximate,B84,,,"pyrimidine, 4-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6036,CC(C)(C)Nc1ncccn1,"InChI=1S/C8H13N3/c1-8(2,3)11-7-9-5-4-6-10-7/h4-6H,1-3H3,(H,9,10,11)",pKaH1,4.23,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6037,CC(C)(C)Nc1ccncn1,"InChI=1S/C8H13N3/c1-8(2,3)11-7-4-5-9-6-10-7/h4-6H,1-3H3,(H,9,10,11)",pKaH1,6.57,20,C=0.001M,E3bg,Approximate,B91,,,"pyrimidine, 4-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6038,CCCCNc1nc(C)cc(C)n1,"InChI=1S/C10H17N3/c1-4-5-6-11-10-12-8(2)7-9(3)13-10/h7H,4-6H2,1-3H3,(H,11,12,13)",pKaH1,5.27,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6039,CCCCNc1cc(C)nc(C)n1,"InChI=1S/C10H17N3/c1-4-5-6-11-10-7-8(2)12-9(3)13-10/h7H,4-6H2,1-3H3,(H,11,12,13)",pKaH1,7.41,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6040,CCC(C)Nc1nc(C)cc(C)n1,"InChI=1S/C10H17N3/c1-5-7(2)11-10-12-8(3)6-9(4)13-10/h6-7H,5H2,1-4H3,(H,11,12,13)",pKaH1,5.12,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-sec-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6041,CCC(C)Nc1cc(C)nc(C)n1,"InChI=1S/C10H17N3/c1-5-7(2)12-10-6-8(3)11-9(4)13-10/h6-7H,5H2,1-4H3,(H,11,12,13)",pKaH1,7.6,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-sec-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6042,Cc1cc(C)nc(NC(C)(C)C)n1,"InChI=1S/C10H17N3/c1-7-6-8(2)12-9(11-7)13-10(3,4)5/h6H,1-5H3,(H,11,12,13)",pKaH1,5.72,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-t-butylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6043,Cc1cc(NC(C)(C)C)nc(C)n1,"InChI=1S/C10H17N3/c1-7-6-9(12-8(2)11-7)13-10(3,4)5/h6H,1-5H3,(H,11,12,13)",pKaH1,7.86,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-t-butylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6044,CCCCNc1nccc(C)n1,"InChI=1S/C9H15N3/c1-3-4-6-10-9-11-7-5-8(2)12-9/h5,7H,3-4,6H2,1-2H3,(H,10,11,12)",pKaH1,4.66,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 2-butylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6045,CCCCNc1ncc([N+](=O)[O-])cn1,"InChI=1S/C8H12N4O2/c1-2-3-4-9-8-10-5-7(6-11-8)12(13)14/h5-6H,2-4H2,1H3,(H,9,10,11)",pKaH1,0.06,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 2-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6046,CC(C)(C)Nc1ncc([N+](=O)[O-])cn1,"InChI=1S/C8H12N4O2/c1-8(2,3)11-7-9-4-6(5-10-7)12(13)14/h4-5H,1-3H3,(H,9,10,11)",pKaH1,0.16,20,"Ho scale, aq. HCl solutions",O6,Approximate,B85,,,"pyrimidine, 2-t-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6047,CC(C)(C)Nc1ncncc1[N+](=O)[O-],"InChI=1S/C8H12N4O2/c1-8(2,3)11-7-6(12(13)14)4-9-5-10-7/h4-5H,1-3H3,(H,9,10,11)",pKaH1,2.55,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-t-butylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6048,CCCCc1nc(O)cc(Cl)n1,"InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(9)5-8(12)11-7/h5H,2-4H2,1H3,(H,10,11,12)",pKaH1,-0.97,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 2-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6048,CCCCc1nc(O)cc(Cl)n1,"InChI=1S/C8H11ClN2O/c1-2-3-4-7-10-6(9)5-8(12)11-7/h5H,2-4H2,1H3,(H,10,11,12)",pKa1,8.3,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 2-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6049,CCCCc1c(O)ncnc1Cl,"InChI=1S/C8H11ClN2O/c1-2-3-4-6-7(9)10-5-11-8(6)12/h5H,2-4H2,1H3,(H,10,11,12)",pKaH1,-1.1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 5-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6049,CCCCc1c(O)ncnc1Cl,"InChI=1S/C8H11ClN2O/c1-2-3-4-6-7(9)10-5-11-8(6)12/h5H,2-4H2,1H3,(H,10,11,12)",pKa1,8.07,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 5-butyl-4-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6050,Cn1ccc(C(C)(C)C)nc1=N,"InChI=1S/C9H15N3/c1-9(2,3)7-5-6-12(4)8(10)11-7/h5-6,10H,1-4H3",pKaH1,11.64,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6051,CCCCn1cccnc1=NC,"InChI=1S/C9H15N3/c1-3-4-7-12-8-5-6-11-9(12)10-2/h5-6,8H,3-4,7H2,1-2H3",pKaH1,11.9,20,,O7,Approximate,B79,,,"pyrimidine, 1-butyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6052,Cn1ccc(C(C)(C)C)nc1=O,"InChI=1S/C9H14N2O/c1-9(2,3)7-5-6-11(4)8(12)10-7/h5-6H,1-4H3",pKaH1,2.9,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6053,CCCCn1cccnc1=O,"InChI=1S/C8H12N2O/c1-2-3-6-10-7-4-5-9-8(10)11/h4-5,7H,2-3,6H2,1H3",pKaH1,2.71,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6054,CCC(C)n1cccnc1=O,"InChI=1S/C8H12N2O/c1-3-7(2)10-6-4-5-9-8(10)11/h4-7H,3H2,1-2H3",pKaH1,2.95,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-sec-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6055,CC(C)(C)n1cccnc1=O,"InChI=1S/C8H12N2O/c1-8(2,3)10-6-4-5-9-7(10)11/h4-6H,1-3H3",pKaH1,3.53,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-t-butyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6056,CCCCc1c(O)ncnc1O,"InChI=1S/C8H12N2O2/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKaH1,-0.54,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 5-butyl-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6056,CCCCc1c(O)ncnc1O,"InChI=1S/C8H12N2O2/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa1,6.26,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 5-butyl-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6057,CC(C)(C)c1ccnc(O)n1,"InChI=1S/C8H12N2O/c1-8(2,3)6-4-5-9-7(11)10-6/h4-5H,1-3H3,(H,9,10,11)",pKaH1,2.78,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6057,CC(C)(C)c1ccnc(O)n1,"InChI=1S/C8H12N2O/c1-8(2,3)6-4-5-9-7(11)10-6/h4-5H,1-3H3,(H,9,10,11)",pKa1,10.29,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 4-t-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6058,CCCCc1nc(O)cc(S)n1,"InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKaH1,-1.17,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6058,CCCCc1nc(O)cc(S)n1,"InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa1,5.3,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6058,CCCCc1nc(O)cc(S)n1,"InChI=1S/C8H12N2OS/c1-2-3-4-6-9-7(11)5-8(12)10-6/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa2,12.02,20,I=0.01,O7,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6059,CCCCc1c(O)ncnc1S,"InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKaH1,-1.08,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6059,CCCCc1c(O)ncnc1S,"InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa1,5.14,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6059,CCCCc1c(O)ncnc1S,"InChI=1S/C8H12N2OS/c1-2-3-4-6-7(11)9-5-10-8(6)12/h5H,2-4H2,1H3,(H2,9,10,11,12)",pKa2,11.96,20,I=0.01,O7,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6060,CCCCc1nc(O)cc(SC)n1,"InChI=1S/C9H14N2OS/c1-3-4-5-7-10-8(12)6-9(11-7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)",pKaH1,0.48,20,"Ho scale, aq. HCl solutions",O6,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6060,CCCCc1nc(O)cc(SC)n1,"InChI=1S/C9H14N2OS/c1-3-4-5-7-10-8(12)6-9(11-7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)",pKa1,9.44,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 2-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6061,CCCCc1c(O)ncnc1SC,"InChI=1S/C9H14N2OS/c1-3-4-5-7-8(12)10-6-11-9(7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)",pKaH1,0.4,20,"Ho scale, aq. HCl solutions",O6,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6061,CCCCc1c(O)ncnc1SC,"InChI=1S/C9H14N2OS/c1-3-4-5-7-8(12)10-6-11-9(7)13-2/h6H,3-5H2,1-2H3,(H,10,11,12)",pKa1,9.29,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 5-butyl-4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6062,CCCCN=c1ncccn1C,"InChI=1S/C9H15N3/c1-3-4-6-10-9-11-7-5-8-12(9)2/h5,7-8H,3-4,6H2,1-2H3",pKaH1,12.17,20,,O7,Approximate,B79,,,"pyrimidine, 2-butylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6063,Cc1nc(=O)n(C)cc1C(N)=O,"InChI=1S/C7H9N3O2/c1-4-5(6(8)11)3-10(2)7(12)9-4/h3H,1-2H3,(H2,8,11)",pKaH1,1.76,20,"Ho scale, aq. HCl solutions",O6,Approximate,B96,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-1,4-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6064,Cc1nc(=N)n(C)cc1C(N)=O,"InChI=1S/C7H10N4O/c1-4-5(6(8)12)3-11(2)7(9)10-4/h3,9H,1-2H3,(H2,8,12)",pKaH1,9.5,20,C=0.001M,E3bg,Approximate,B96,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6065,Cn1cc(C(N)=O)cnc1=N,"InChI=1S/C6H8N4O/c1-10-3-4(5(7)11)2-9-6(10)8/h2-3,8H,1H3,(H2,7,11)",pKaH1,9.08,20,I=0.01,O5,Approximate,B94,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6066,Cc1nc(=N)n(C)c(C)c1C(N)=O,"InChI=1S/C8H12N4O/c1-4-6(7(9)13)5(2)12(3)8(10)11-4/h10H,1-3H3,(H2,9,13)",pKaH1,~10.2,20,"Rapid-reaction measurements, neutral molecule unstable",O5,Uncertain,B95,,,"pyrimidine, 5-carbamoyl-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6067,Cc1ncc(C(N)=O)c(N(C)C)n1,"InChI=1S/C8H12N4O/c1-5-10-4-6(7(9)13)8(11-5)12(2)3/h4H,1-3H3,(H2,9,13)",pKaH1,5.93,25,,E3bg,Uncertain,M18,,,"pyrimidine, 5-carbamoyl-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6068,CNc1nc(C)c(C(N)=O)c(C)n1,"InChI=1S/C8H12N4O/c1-4-6(7(9)13)5(2)12-8(10-3)11-4/h1-3H3,(H2,9,13)(H,10,11,12)",pKaH1,3.57,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 5-carbamoyl-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6069,CNc1ncc(C(N)=O)cn1,"InChI=1S/C6H8N4O/c1-8-6-9-2-4(3-10-6)5(7)11/h2-3H,1H3,(H2,7,11)(H,8,9,10)",pKaH1,2.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 5-carbamoyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6070,CNc1ncc(C(N)=O)c(C)n1,"InChI=1S/C7H10N4O/c1-4-5(6(8)12)3-10-7(9-2)11-4/h3H,1-2H3,(H2,8,12)(H,9,10,11)",pKaH1,2.84,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 5-carbamoyl-4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6071,Cc1ncc(C(=O)O)c(N(C)C)n1,"InChI=1S/C8H11N3O2/c1-5-9-4-6(8(12)13)7(10-5)11(2)3/h4H,1-3H3,(H,12,13)",pKaH1,1.9,25,No details,O,Uncertain,M18,,,"pyrimidine, 5-carboxy-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6072,Cc1cc(C)n(OCC(=O)O)c(=O)n1,"InChI=1S/C8H10N2O4/c1-5-3-6(2)10(8(13)9-5)14-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)",pKaH1,2.4,30,"I=0.1(NaCl), “mixed” constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1-carboxymethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6072,Cc1cc(C)n(OCC(=O)O)c(=O)n1,"InChI=1S/C8H10N2O4/c1-5-3-6(2)10(8(13)9-5)14-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)",pKa1,3,30,"I=0.1(NaCl), “mixed” constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1-carboxymethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6073,Clc1ncccn1,InChI=1S/C4H3ClN2/c5-4-6-2-1-3-7-4/h1-3H,pKaH1,-1.9,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,B73,,,"pyrimidine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp6074,CN(C)c1cc(Cl)nc(N(C)C)n1,"InChI=1S/C8H13ClN4/c1-12(2)7-5-6(9)10-8(11-7)13(3)4/h5H,1-4H3",pKaH1,3.64,20,I=0.01,O5,Approximate,B101,,,"pyrimidine, 4-chloro-2,6-bisdimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6075,OCCN(CCO)c1ccnc(Cl)n1,"InChI=1S/C8H12ClN3O2/c9-8-10-2-1-7(11-8)12(3-5-13)4-6-14/h1-2,13-14H,3-6H2",pKaH1,3.7,not stated,C=0.001M,E3bg,Uncertain,N3,,,"pyrimidine, 2-chloro-4-(bis-2-hydroxyethyl)amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6076,CNc1cc(Cl)nc(NC)n1,"InChI=1S/C6H9ClN4/c1-8-5-3-4(7)10-6(9-2)11-5/h3H,1-2H3,(H2,8,9,10,11)",pKaH1,4.04,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-chloro-2,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6077,Cn1cc(Cl)cnc1=N,"InChI=1S/C5H6ClN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,10.19,20,"“Practical” constant, I=0.1(NaCl)",O5,Approximate,P20,,,"pyrimidine, 5-chloro-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6078,CNc1cc(Cl)n(C)c(=N)n1,"InChI=1S/C6H9ClN4/c1-9-5-3-4(7)11(2)6(8)10-5/h3H,1-2H3,(H2,8,9,10)",pKaH1,12.17,20,,O7,Uncertain,B101,,,"pyrimidine, 4-chloro-2,3-dihydro-2-imino-3-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6079,CNc1nc(=N)cc(Cl)n1C,"InChI=1S/C6H9ClN4/c1-9-6-10-5(8)3-4(7)11(6)2/h3H,1-2H3,(H2,8,9,10)",pKaH1,12.88,20,,O7,Approximate,B101,,,"pyrimidine, 4-chloro-3,6-dihydro-6-imino-3-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6080,Cc1nc(=N)n(C)c(C)c1Cl,"InChI=1S/C7H10ClN3/c1-4-6(8)5(2)11(3)7(9)10-4/h9H,1-3H3",pKaH1,11.01,20,I=0.1(NaCl),O5,Approximate,P20,,,"pyrimidine, 5-chloro-1,2-dihydro-2-imino-1,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6081,Cc1cc(C)nc(Cl)n1,"InChI=1S/C6H7ClN2/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3",pKaH1,-0.68,20,,O6,Uncertain,B76,,,"pyrimidine, 2-chloro-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6082,CN(C)c1cc(Cl)n(C)c(=N)n1,"InChI=1S/C7H11ClN4/c1-11(2)6-4-5(8)12(3)7(9)10-6/h4,9H,1-3H3",pKaH1,12.72,20,,O7,Approximate,B101,,,"pyrimidine, 4-chloro-6-dimethylamino-2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6083,CNc1cc(Cl)nc(N(C)C)n1,"InChI=1S/C7H11ClN4/c1-9-6-4-5(8)10-7(11-6)12(2)3/h4H,1-3H3,(H,9,10,11)",pKaH1,3.98,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 4-chloro-2-dimethylamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6084,CNc1nc(Cl)cc(N(C)C)n1,"InChI=1S/C7H11ClN4/c1-9-7-10-5(8)4-6(11-7)12(2)3/h4H,1-3H3,(H,9,10,11)",pKaH1,3.98,20,I 0.01,O5,Approximate,B101,,,"pyrimidine, 4-chloro-6-dimethylamino-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6085,CCCc1c(C)nc(Cl)nc1C,"InChI=1S/C9H13ClN2/c1-4-5-8-6(2)11-9(10)12-7(8)3/h4-5H2,1-3H3",pKaH1,-0.34,20,,O6,Uncertain,B76,,,"pyrimidine, 2-chloro-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6086,CC(C)c1c(O)ncnc1Cl,"InChI=1S/C7H9ClN2O/c1-4(2)5-6(8)9-3-10-7(5)11/h3-4H,1-2H3,(H,9,10,11)",pKaH1,-0.91,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6086,CC(C)c1c(O)ncnc1Cl,"InChI=1S/C7H9ClN2O/c1-4(2)5-6(8)9-3-10-7(5)11/h3-4H,1-2H3,(H,9,10,11)",pKa1,8.13,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6087,Cc1c(O)ncnc1Cl,"InChI=1S/C5H5ClN2O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H,7,8,9)",pKaH1,-1.11,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6087,Cc1c(O)ncnc1Cl,"InChI=1S/C5H5ClN2O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H,7,8,9)",pKa1,7.79,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4-chloro-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6088,CC(O)(C1=NCCCN1)c1ccccc1Cl,"InChI=1S/C12H15ClN2O/c1-12(16,11-14-7-4-8-15-11)9-5-2-3-6-10(9)13/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,15)",pKaH1,11.08,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 2-(o-chloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6088,CC(O)(C1=NCCCN1)c1ccccc1Cl,"InChI=1S/C12H15ClN2O/c1-12(16,11-14-7-4-8-15-11)9-5-2-3-6-10(9)13/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,15)",pKa1,12.04,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 2-(o-chloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp6089,CNc1ncc(Cl)cn1,"InChI=1S/C5H6ClN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.04,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 5-chloro-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6092,N=c1ncc(-c2ccc(Cl)cc2)c[nH]1,"InChI=1S/C10H8ClN3/c11-9-3-1-7(2-4-9)8-5-13-10(12)14-6-8/h1-6H,(H2,12,13,14)",pKaH1,10.45,20,"I=0.01, constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-chlorophenyl)-1,2-dihydro-2-imino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6093,Cn1cc(-c2ccc(Cl)cc2)cnc1=N,"InChI=1S/C11H10ClN3/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,1H3",pKaH1,10.45,20,"C=4x10-5M, as hydroidide, I=0.01",O5,Approximate,B78,,,"pyrimidine, 5-(p-chloro)phenyl-1,2-dihydro-2-imino-1-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6094,Cn1cc(-c2ccc(Cl)cc2)cnc1=O,"InChI=1S/C11H9ClN2O/c1-14-7-9(6-13-11(14)15)8-2-4-10(12)5-3-8/h2-7H,1H3",pKaH1,1.78,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-chlorophenyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6095,Oc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)",pKaH1,1.62,20,"C=10-4M, Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 5-p-chlorophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6095,Oc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C10H7ClN2O/c11-9-3-1-7(2-4-9)8-5-12-10(14)13-6-8/h1-6H,(H,12,13,14)",pKa1,8.57,20,"C=6x10-5M, I=0.01",O5,Approximate,B92,,,"pyrimidine, 5-p-chlorophenyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6096,COc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C11H9ClN2O/c1-15-11-13-6-9(7-14-11)8-2-4-10(12)5-3-8/h2-7H,1H3",pKaH1,0.62,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 5-p-chlorophenyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6097,CNc1ncc(-c2ccc(Cl)cc2)cn1,"InChI=1S/C11H10ClN3/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,1H3,(H,13,14,15)",pKaH1,3.26,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-chlorophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6098,CN=c1nc(C)c(C#N)c(C)n1C,InChI=1S/C9H12N4/c1-6-8(5-10)7(2)13(4)9(11-3)12-6/h1-4H3,pKaH1,9.37,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 5-cyano-1,2-dihydro-1,4,6-trimethyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6099,Cc1ncc(C#N)c(N(C)C)n1,"InChI=1S/C8H10N4/c1-6-10-5-7(4-9)8(11-6)12(2)3/h5H,1-3H3",pKaH1,4.37,25,,E3bg,Uncertain,M18,,,"pyrimidine, 5-cyano-4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6100,CNc1nc(C)c(C#N)c(C)n1,"InChI=1S/C8H10N4/c1-5-7(4-9)6(2)12-8(10-3)11-5/h1-3H3,(H,10,11,12)",pKaH1,1.69,20,"Ho scale, aq. HCl solutions",O6,Approximate,B95,,,"pyrimidine, 5-cyano-4,6-dimethyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6101,CNc1ncc(C#N)cn1,"InChI=1S/C6H6N4/c1-8-6-9-3-5(2-7)4-10-6/h3-4H,1H3,(H,8,9,10)",pKaH1,0.76,20,"Ho scale, aq. HCl solutions",O6,Approximate,B94,,,"pyrimidine, 5-cyano-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6102,CNc1ncnc(O)c1NCC#N,"InChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13)",pKaH1,0.66,20,"Ho scale, aq. HCl solutions",O6,Approximate,B89,,,"pyrimidine, 5-cyanomethylamino-4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6102,CNc1ncnc(O)c1NCC#N,"InChI=1S/C7H9N5O/c1-9-6-5(10-3-2-8)7(13)12-4-11-6/h4,10H,3H2,1H3,(H2,9,11,12,13)",pKa1,9.92,20,C=0.0025M,E3bg,Approximate,B89,,,"pyrimidine, 5-cyanomethylamino-4-hydroxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6103,CN1C(=O)N(CCN2CCOCC2)C(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C18H27N3O4/c1-18(14-6-4-3-5-7-14)15(22)19(2)17(24)21(16(18)23)9-8-20-10-12-25-13-11-20/h6H,3-5,7-13H2,1-2H3",pKaH1,5.75,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-cyclohexenyl-hexahydro-3,5-dimethyl-1-(2-morpholinoethyl)-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6104,c1cnc(NC2CCCCC2)nc1,"InChI=1S/C10H15N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h4,7-9H,1-3,5-6H2,(H,11,12,13)",pKaH1,4.04,20,I=0.01,O5,Approximate,B82,,,"pyrimidine, 2-cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6105,Nc1ccnc(N)n1,"InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)",pKaH1,7.4,20,"C=5x10-5M, in aq. HCl solutions, Ho scale",O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp6105,Nc1ccnc(N)n1,"InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)",pKaH2,-1.01,20,"C=5x10-5M, in aq. HCl solutions, Ho scale",O6,Uncertain,B26,,,"pyrimidine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp6106,Nc1cncnc1N,"InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)",pKaH1,6.04,20,"C=6x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6106,Nc1cncnc1N,"InChI=1S/C4H6N4/c5-3-1-7-2-8-4(3)6/h1-2H,5H2,(H2,6,7,8)",pKaH2,-0.97,20,"C=6x10-5M, Ho scale",O6,Uncertain,B26,,,"pyrimidine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6107,Nc1ncc(C(=O)c2ccccc2)c(N)n1,"InChI=1S/C11H10N4O/c12-10-8(6-14-11(13)15-10)9(16)7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15)",pKaH1,4.63,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6108,Nc1ncc(Cc2ccccc2)c(N)n1,"InChI=1S/C11H12N4/c12-10-9(7-14-11(13)15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,12,13,14,15)",pKaH1,7.27,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6109,NC1=NCC(N)(NCc2ccccc2)C(O)=N1,"InChI=1S/C11H15N5O/c12-10-14-7-11(13,9(17)16-10)15-6-8-4-2-1-3-5-8/h1-5,15H,6-7,13H2,(H3,12,14,16,17)",pKaH2,1.21,20,,O6,Approximate,B25,,,"pyrimidine, 2,5-diamino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6109,NC1=NCC(N)(NCc2ccccc2)C(O)=N1,"InChI=1S/C11H15N5O/c12-10-14-7-11(13,9(17)16-10)15-6-8-4-2-1-3-5-8/h1-5,15H,6-7,13H2,(H3,12,14,16,17)",pKaH1,5.14,20,,O5,Approximate,B25,,,"pyrimidine, 2,5-diamino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6109,NC1=NCC(N)(NCc2ccccc2)C(O)=N1,"InChI=1S/C11H15N5O/c12-10-14-7-11(13,9(17)16-10)15-6-8-4-2-1-3-5-8/h1-5,15H,6-7,13H2,(H3,12,14,16,17)",pKa1,10.89,20,,O5,Approximate,B25,,,"pyrimidine, 2,5-diamino-5-benzylamino-6-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp6110,Cc1nc(N)nc(N)c1Cc1ccccc1,"InChI=1S/C12H14N4/c1-8-10(11(13)16-12(14)15-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H4,13,14,15,16)",pKaH1,7.62,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-benzyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6111,Nc1ncc(Br)c(N)n1,"InChI=1S/C4H5BrN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)",pKaH1,5.58,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2,4-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6111,Nc1ncc(Br)c(N)n1,"InChI=1S/C4H5BrN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)",pKaH1,5.6,20,C=0.005M,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6113,Nc1cc([SH]=CC(=O)c2ccc(Br)cc2)nc(N)n1,"InChI=1S/C12H10BrN4OS/c13-8-3-1-7(2-4-8)9(18)6-19-11-5-10(14)16-12(15)17-11/h1-6H,(H4,14,15,16,17)",pKaH1,4.98,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-(p-bromobenzoylmethylenethio)-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp6114,COc1cc(C(=O)c2cnc(N)nc2N)cc(Br)c1OC,"InChI=1S/C13H13BrN4O3/c1-20-9-4-6(3-8(14)11(9)21-2)10(19)7-5-17-13(16)18-12(7)15/h3-5H,1-2H3,(H4,15,16,17,18)",pKaH1,4.48,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3'-bromo-4',5'-dimethoxylbenzoyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6115,Nc1ncc(-c2ccccc2Br)c(N)n1,"InChI=1S/C10H9BrN4/c11-8-4-2-1-3-6(8)7-5-14-10(13)15-9(7)12/h1-5H,(H4,12,13,14,15)",pKaH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(o-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6116,NC(=O)c1cc(N)nc(N)n1,"InChI=1S/C5H7N5O/c6-3-1-2(4(7)11)9-5(8)10-3/h1H,(H2,7,11)(H4,6,8,9,10)",pKaH1,4.9,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6117,Nc1ncc(C(=O)O)c(N)n1,"InChI=1S/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)",pKaH1,2.94,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6117,Nc1ncc(C(=O)O)c(N)n1,"InChI=1S/C5H6N4O2/c6-3-2(4(10)11)1-8-5(7)9-3/h1H,(H,10,11)(H4,6,7,8,9)",pKa1,6.79,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6118,Nc1ncnc(C(=O)O)c1N,"InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)",pKaH1,1.49,20,Ho scale,O6,Approximate,C20,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6118,Nc1ncnc(C(=O)O)c1N,"InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)",pKa1,7.19,20,I=0.01,O5,Approximate,C20,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6118,Nc1ncnc(C(=O)O)c1N,"InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)",pKaH1,1.35,20,I=0.01,O5,Approximate,R25,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6118,Nc1ncnc(C(=O)O)c1N,"InChI=1S/C5H6N4O2/c6-2-3(5(10)11)8-1-9-4(2)7/h1H,6H2,(H,10,11)(H2,7,8,9)",pKa1,7.79,20,I=0.01,O5,Approximate,R25,,,"pyrimidine, 4,5-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6119,Nc1ncc(Cl)c(N)n1,"InChI=1S/C4H5ClN4/c5-2-1-8-4(7)9-3(2)6/h1H,(H4,6,7,8,9)",pKaH1,5.52,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6120,Nc1cc(Cl)nc(N)n1,"InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)",pKaH1,3.6,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6121,Nc1ncc(C(=O)c2ccc(Cl)cc2)c(N)n1,"InChI=1S/C11H9ClN4O/c12-7-3-1-6(2-4-7)9(17)8-5-15-11(14)16-10(8)13/h1-5H,(H4,13,14,15,16)",pKaH1,4.58,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6122,Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C11H11ClN4/c12-9-3-1-7(2-4-9)5-8-6-15-11(14)16-10(8)13/h1-4,6H,5H2,(H4,13,14,15,16)",pKaH1,7.17,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6123,CCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1,"InChI=1S/C13H15ClN4/c1-2-11-10(12(15)18-13(16)17-11)7-8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H4,15,16,17,18)",pKaH1,7.71,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6124,Cc1nc(N)nc(N)c1Cc1ccc(Cl)cc1,"InChI=1S/C12H13ClN4/c1-7-10(11(14)17-12(15)16-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H4,14,15,16,17)",pKaH1,7.58,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6125,CCCc1nc(N)nc(N)c1Cc1ccc(Cl)cc1,"InChI=1S/C14H17ClN4/c1-2-3-12-11(13(16)19-14(17)18-12)8-9-4-6-10(15)7-5-9/h4-7H,2-3,8H2,1H3,(H4,16,17,18,19)",pKaH1,7.71,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorobenzyl)-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6126,Nc1ncc(Oc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H9ClN4O/c11-6-1-3-7(4-2-6)16-8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)",pKaH1,6.16,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6127,Nc1ncc(-c2cccc(Cl)c2)c(N)n1,"InChI=1S/C10H9ClN4/c11-7-3-1-2-6(4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)",pKaH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(m-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6128,Nc1ncc(-c2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H9ClN4/c11-7-3-1-6(2-4-7)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)",pKaH1,6.79,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6129,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",pKaH1,7.34,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6129,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",pKb,8.4,,,E,,E25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, +perrin_supp6130,Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1,"InChI=1S/C10H9ClN4O/c11-6-3-1-5(2-4-6)7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16)",pKaH1,3.06,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6130,Nc1nc(N)c(-c2ccc(Cl)cc2)c(O)n1,"InChI=1S/C10H9ClN4O/c11-6-3-1-5(2-4-6)7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16)",pKa1,10.8,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6131,CC(C)Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C14H17ClN4/c1-8(2)7-11-12(13(16)19-14(17)18-11)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H4,16,17,18,19)",pKaH1,7.39,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6132,Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H4,13,14,15,16)",pKaH1,7.26,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6133,CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,"InChI=1S/C13H15ClN4/c1-2-3-10-11(12(15)18-13(16)17-10)8-4-6-9(14)7-5-8/h4-7H,2-3H2,1H3,(H4,15,16,17,18)",pKaH1,7.35,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenyl)-6-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6134,Nc1ncc(Sc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H9ClN4S/c11-6-1-3-7(4-2-6)16-8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)",pKaH1,5.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6135,Nc1cc(Sc2ccc(Cl)cc2)nc(N)n1,"InChI=1S/C10H9ClN4S/c11-6-1-3-7(4-2-6)16-9-5-8(12)14-10(13)15-9/h1-5H,(H4,12,13,14,15)",pKaH1,5.02,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-(p-chlorophenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6136,CCc1nc(N)nc(N)c1Sc1ccc(Cl)cc1,"InChI=1S/C12H13ClN4S/c1-2-9-10(11(14)17-12(15)16-9)18-8-5-3-7(13)4-6-8/h3-6H,2H2,1H3,(H4,14,15,16,17)",pKaH1,6.27,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-chlorophenylthio)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6137,Nc1nc(C=Cc2ccccc2)nc(Cl)c1N,"InChI=1S/C12H11ClN4/c13-11-10(14)12(15)17-9(16-11)7-6-8-4-2-1-3-5-8/h1-7H,14H2,(H2,15,16,17)",pKaH1,2.8,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4,5-diamino-6-chloro-2-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6138,N#Cc1cnc(N)nc1N,"InChI=1S/C5H5N5/c6-1-3-2-9-5(8)10-4(3)7/h2H,(H4,7,8,9,10)",pKaH1,3.75,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6139,CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,"InChI=1S/C12H12Cl2N4/c1-2-9-10(11(15)18-12(16)17-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H4,15,16,17,18)",pKaH1,7.2,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3'-,4'-dichlorophenyl)-6-ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6140,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,"InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)",pKaH1,7.15,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3'-,4'-dichlorophenyl)-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6141,Cn1cc(N)c(N)nc1=N,"InChI=1S/C5H9N5/c1-10-2-3(6)4(7)9-5(10)8/h2H,6H2,1H3,(H3,7,8,9)",pKaH1,13.66,20,,O7,Uncertain,B90,,,"pyrimidine, 4,5-diamino-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6142,Cn1cnc(=N)c(N)c1N,"InChI=1S/C5H9N5/c1-10-2-9-4(7)3(6)5(10)8/h2,7H,6,8H2,1H3",pKaH1,12.11,20,,O7,Approximate,B90,,,"pyrimidine, 5,6-diamino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6143,CNc1nc(N)[nH]c(=O)c1N,"InChI=1S/C5H9N5O/c1-8-3-2(6)4(11)10-5(7)9-3/h6H2,1H3,(H4,7,8,9,10,11)",pKaH1,1.15,20,"C=2x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6143,CNc1nc(N)[nH]c(=O)c1N,"InChI=1S/C5H9N5O/c1-8-3-2(6)4(11)10-5(7)9-3/h6H2,1H3,(H4,7,8,9,10,11)",pKa1,5.28,20,"C=1.6x10-5, as sulphate",O5,Uncertain,B20,,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6143,CNc1nc(N)[nH]c(=O)c1N,"InChI=1S/C5H9N5O/c1-8-3-2(6)4(11)10-5(7)9-3/h6H2,1H3,(H4,7,8,9,10,11)",pKa2,10.89,20,"C=10-4M, rapid-reaction measurements",O5,Uncertain,B20,,,"pyrimidine, 2,5-diamino-3,4-dihydro-6-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6144,Cn1c(N)nc(=O)c([N+](=O)[O-])c1N,"InChI=1S/C5H7N5O3/c1-9-3(6)2(10(12)13)4(11)8-5(9)7/h6H2,1H3,(H2,7,8,11)",pKaH1,2.8,20,,O5,Uncertain,Z10,,,"pyrimidine, 2,4-diamino-3,6-dihydro-3-methyl-5-nitro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6145,Cn1cnc(=O)c(N)c1N,"InChI=1S/C5H8N4O/c1-9-2-8-5(10)3(6)4(9)7/h2H,6-7H2,1H3",pKaH1,3.57,20,C=0.005M,E3bg,Approximate,B89,,,"pyrimidine, 4,5-diamino-3,6-dihydro-3-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6146,Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O,"InChI=1S/C7H8F3N5O2/c1-15-4(16)2(3(11)14-6(15)12)13-5(17)7(8,9)10/h11H2,1H3,(H2,12,14)(H,13,17)",pKaH1,2.25,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6146,Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O,"InChI=1S/C7H8F3N5O2/c1-15-4(16)2(3(11)14-6(15)12)13-5(17)7(8,9)10/h11H2,1H3,(H2,12,14)(H,13,17)",pKa1,10.7,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-1,6-dihydro-1-methyl-6-oxo-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6147,Nc1nc(O)nc(O)c1N,"InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)",pKaH1,4.56,20,"C=3x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4,5-diamino-2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6148,Cc1nc(N)nc(N)c1C,"InChI=1S/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)",pKaH1,8.07,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6149,Cc1nc(N)c(C)c(N)n1,"InChI=1S/C6H10N4/c1-3-5(7)9-4(2)10-6(3)8/h1-2H3,(H4,7,8,9,10)",pKaH1,7.08,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4,6-diamino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6149,Cc1nc(N)c(C)c(N)n1,"InChI=1S/C6H10N4/c1-3-5(7)9-4(2)10-6(3)8/h1-2H3,(H4,7,8,9,10)",pKaH2,0.23,not_stated,,"O5, O6",Uncertain,O4,,,"pyrimidine, 4,6-diamino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6150,CN(C)c1cc(N)nc(N)n1,"InChI=1S/C6H11N5/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H4,7,8,9,10)",pKaH1,7.21,20,In HCl solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6150,CN(C)c1cc(N)nc(N)n1,"InChI=1S/C6H11N5/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H4,7,8,9,10)",pKaH2,0.68,20,In HCl solutions,O6,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6151,Cc1ccc(N(C)c2cnc(N)nc2N)cc1,"InChI=1S/C12H15N5/c1-8-3-5-9(6-4-8)17(2)10-7-15-12(14)16-11(10)13/h3-7H,1-2H3,(H4,13,14,15,16)",pKaH1,6.94,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-diamino-5-(4,N-dimethyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp6151,Cc1ccc(N(C)c2cnc(N)nc2N)cc1,"InChI=1S/C12H15N5/c1-8-3-5-9(6-4-8)17(2)10-7-15-12(14)16-11(10)13/h3-7H,1-2H3,(H4,13,14,15,16)",pKaH2,-1.49,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-diamino-5-(4,N-dimethyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp6152,CCOC(=O)c1cnc(N)nc1N,"InChI=1S/C7H10N4O2/c1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3H,2H2,1H3,(H4,8,9,10,11)",pKaH1,5.07,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6153,CCOC(=O)c1ncnc(N)c1N,"InChI=1S/C7H10N4O2/c1-2-13-7(12)5-4(8)6(9)11-3-10-5/h3H,2,8H2,1H3,(H2,9,10,11)",pKaH1,4.82,20,I=0.01,O5,Approximate,C20,,,"pyrimidine, 4,5-diamino-6-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6154,Nc1ncc(NC=O)c(N)n1,"InChI=1S/C5H7N5O/c6-4-3(9-2-11)1-8-5(7)10-4/h1-2H,(H,9,11)(H4,6,7,8,10)",pKaH1,6.03,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6155,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,3.27,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6155,Nc1cc(O)nc(N)n1,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.83,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6156,Nc1cc(N)nc(O)n1,"InChI=1S/C4H6N4O/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,6.56,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6157,Cc1c(N)nc(N)nc1O,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)",pKaH1,3.64,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6157,Cc1c(N)nc(N)nc1O,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(7)9-4(2)10/h1H3,(H5,6,7,8,9,10)",pKa1,11.28,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6158,Cc1c(N)nc(O)nc1N,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(10)9-4(2)7/h1H3,(H5,6,7,8,9,10)",pKaH1,6.66,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6158,Cc1c(N)nc(O)nc1N,"InChI=1S/C5H8N4O/c1-2-3(6)8-5(10)9-4(2)7/h1H3,(H5,6,7,8,9,10)",pKa1,11.78,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6160,CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O,"InChI=1S/C7H8F3N5O2/c1-15(5(17)7(8,9)10)2-3(11)13-6(12)14-4(2)16/h1H3,(H5,11,12,13,14,16)",pKaH1,2.19,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-(N-methyl)trifluoroacetamido-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6160,CN(C(=O)C(F)(F)F)c1c(N)nc(N)nc1O,"InChI=1S/C7H8F3N5O2/c1-15(5(17)7(8,9)10)2-3(11)13-6(12)14-4(2)16/h1H3,(H5,11,12,13,14,16)",pKa1,9.9,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-(N-methyl)trifluoroacetamido-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp6161,CCC(=O)Nc1c(N)nc(N)nc1O,"InChI=1S/C7H11N5O2/c1-2-3(13)10-4-5(8)11-7(9)12-6(4)14/h2H2,1H3,(H,10,13)(H5,8,9,11,12,14)",pKaH1,2.62,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6161,CCC(=O)Nc1c(N)nc(N)nc1O,"InChI=1S/C7H11N5O2/c1-2-3(13)10-4-5(8)11-7(9)12-6(4)14/h2H2,1H3,(H,10,13)(H5,8,9,11,12,14)",pKa1,10.18,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6162,Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1,"InChI=1S/C6H6F3N5O2/c7-6(8,9)4(16)12-1-2(10)13-5(11)14-3(1)15/h(H,12,16)(H5,10,11,13,14,15)",pKaH1,1.95,20,,O6,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6162,Nc1nc(N)c(NC(=O)C(F)(F)F)c(O)n1,"InChI=1S/C6H6F3N5O2/c7-6(8,9)4(16)12-1-2(10)13-5(11)14-3(1)15/h(H,12,16)(H5,10,11,13,14,15)",pKa1,9.8,20,,O5,Approximate,P35,,,"pyrimidine, 2,4-diamino-6-hydroxy-5-trifluoroacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp6163,Cc1nc(N)nc(N)c1CC(C)C,"InChI=1S/C9H16N4/c1-5(2)4-7-6(3)12-9(11)13-8(7)10/h5H,4H2,1-3H3,(H4,10,11,12,13)",pKaH1,8.06,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-isobutyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6164,Nc1cc(S)nc(N)n1,"InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,1.73,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6164,Nc1cc(S)nc(N)n1,"InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.19,,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6165,Nc1ncnc(S)c1N,"InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKaH1,2.27,,,E,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6165,Nc1ncnc(S)c1N,"InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKa1,9.36,,,E,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6165,Nc1ncnc(S)c1N,"InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKaH1,2.17,,,O,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6165,Nc1ncnc(S)c1N,"InChI=1S/C4H6N4S/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)",pKa1,9.33,,,O,,C13,,,"pyrimidine, 4,5-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6166,Nc1cc(N)nc(S)n1,"InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKaH1,5.02,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6166,Nc1cc(N)nc(S)n1,"InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",pKa1,10.53,not_stated,,O5,Uncertain,O4,,,"pyrimidine, 4,6-diamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6167,COc1cnc(N)nc1N,"InChI=1S/C5H8N4O/c1-10-3-2-8-5(7)9-4(3)6/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.23,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6168,COc1cc(N)nc(N)n1,"InChI=1S/C5H8N4O/c1-10-4-2-3(6)8-5(7)9-4/h2H,1H3,(H4,6,7,8,9)",pKaH1,5.48,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6169,COC(=O)c1cc(N)nc(N)n1,"InChI=1S/C6H8N4O2/c1-12-5(11)3-2-4(7)10-6(8)9-3/h2H,1H3,(H4,7,8,9,10)",pKaH1,5.32,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6170,COc1ccc(Sc2cnc(N)nc2N)cc1,"InChI=1S/C11H12N4OS/c1-16-7-2-4-8(5-3-7)17-9-6-14-11(13)15-10(9)12/h2-6H,1H3,(H4,12,13,14,15)",pKaH1,5.94,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(p-methoxyphenylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6171,Cc1cnc(N)nc1N,"InChI=1S/C5H8N4/c1-3-2-8-5(7)9-4(3)6/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.69,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6172,Cc1cc(N)nc(N)n1,"InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)",pKaH1,7.63,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6173,CNc1cc(N)nc(N)n1,"InChI=1S/C5H9N5/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H5,6,7,8,9,10)",pKaH1,7.21,20,In HCl solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6173,CNc1cc(N)nc(N)n1,"InChI=1S/C5H9N5/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H5,6,7,8,9,10)",pKaH2,1.05,20,In HCl solutions,O6,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6174,Cc1ccc(Nc2cnc(N)nc2N)cc1,"InChI=1S/C11H13N5/c1-7-2-4-8(5-3-7)15-9-6-14-11(13)16-10(9)12/h2-6,15H,1H3,(H4,12,13,14,16)",pKaH1,7.04,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-diamino-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp6174,Cc1ccc(Nc2cnc(N)nc2N)cc1,"InChI=1S/C11H13N5/c1-7-2-4-8(5-3-7)15-9-6-14-11(13)16-10(9)12/h2-6,15H,1H3,(H4,12,13,14,16)",pKaH2,-1.47,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-diamino-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp6175,Cc1nc(N)nc(N)c1Oc1ccccc1,"InChI=1S/C11H12N4O/c1-7-9(10(12)15-11(13)14-7)16-8-5-3-2-4-6-8/h2-6H,1H3,(H4,12,13,14,15)",pKaH1,6.47,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methyl-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6176,Cc1nc(N)nc(N)c1-c1ccccc1,"InChI=1S/C11H12N4/c1-7-9(8-5-3-2-4-6-8)10(12)15-11(13)14-7/h2-6H,1H3,(H4,12,13,14,15)",pKaH1,7.4,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6177,Nc1cc(N2CCOCC2)nc(N)n1,"InChI=1S/C8H13N5O/c9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5H,1-4H2,(H4,9,10,11,12)",pKaH1,6.73,20,In HCl solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6177,Nc1cc(N2CCOCC2)nc(N)n1,"InChI=1S/C8H13N5O/c9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5H,1-4H2,(H4,9,10,11,12)",pKaH2,-0.35,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4-diamino-6-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6178,Nc1ncc([N+](=O)[O-])c(N)n1,"InChI=1S/C4H5N5O2/c5-3-2(9(10)11)1-7-4(6)8-3/h1H,(H4,5,6,7,8)",pKaH1,2.58,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6179,Nc1cnc(CCc2ccccc2)nc1N,"InChI=1S/C12H14N4/c13-10-8-15-11(16-12(10)14)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H2,14,15,16)",pKaH1,6.6,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4,5-diamino-2-phenethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6180,Nc1ncc(Oc2ccccc2)c(N)n1,"InChI=1S/C10H10N4O/c11-9-8(6-13-10(12)14-9)15-7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)",pKaH1,6.26,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6181,Nc1cc(Oc2ccccc2)nc(N)n1,"InChI=1S/C10H10N4O/c11-8-6-9(14-10(12)13-8)15-7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)",pKaH1,4.8,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6182,Nc1ncc(-c2ccccc2)c(N)n1,"InChI=1S/C10H10N4/c11-9-8(6-13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)",pKaH1,6.9,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6183,Nc1cc(-c2ccccc2)nc(N)n1,"InChI=1S/C10H10N4/c11-9-6-8(13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)",pKaH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6184,Nc1ncc(Nc2ccccc2)c(N)n1,"InChI=1S/C10H11N5/c11-9-8(6-13-10(12)15-9)14-7-4-2-1-3-5-7/h1-6,14H,(H4,11,12,13,15)",pKaH1,6.79,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6185,Nc1cc(S(=O)(=O)O)nc(N)n1,"InChI=1S/C4H6N4O3S/c5-2-1-3(12(9,10)11)8-4(6)7-2/h1H,(H,9,10,11)(H4,5,6,7,8)",pKaH1,4.69,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-6-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6186,Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1,"InChI=1S/C11H9F3N4/c12-11(13,14)8-7(6-4-2-1-3-5-6)9(15)18-10(16)17-8/h1-5H,(H4,15,16,17,18)",pKaH1,3.25,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-phenyl-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6187,Nc1cc(N2CCCCC2)nc(N)n1,"InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH1,7.2,20,In H2SO4 solutions,O5,Approximate,R26,,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6187,Nc1cc(N2CCCCC2)nc(N)n1,"InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH2,0.58,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6187,Nc1cc(N2CCCCC2)nc(N)n1,"InChI=1S/C9H15N5/c10-7-6-8(13-9(11)12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH2,0.85,20,In H2SO4 solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4-diamino-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6188,Nc1cc(N)nc(N2CCCCC2)n1,"InChI=1S/C9H15N5/c10-7-6-8(11)13-9(12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH1,6.78,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 4,6-diamino-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6188,Nc1cc(N)nc(N2CCCCC2)n1,"InChI=1S/C9H15N5/c10-7-6-8(11)13-9(12-7)14-4-2-1-3-5-14/h6H,1-5H2,(H4,10,11,12,13)",pKaH2,0.86,20,In HCl solutions,O6,Approximate,R26,,,"pyrimidine, 4,6-diamino-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6189,Cn1c(N)c(N)c(=O)n(C)c1=O,"InChI=1S/C6H10N4O2/c1-9-4(8)3(7)5(11)10(2)6(9)12/h7-8H2,1-2H3",pKaH1,4.44,20,"C=2.5x10-5M, I=0.01",O5,Approximate,B26,,,"pyrimidine, 4,5-diamino-1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6190,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",pKaH1,7.12,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3',4',5'-trimethoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6191,COc1cc(-c2cnc(N)nc2N)cc(OC)c1OC,"InChI=1S/C13H16N4O3/c1-18-9-4-7(5-10(19-2)11(9)20-3)8-6-16-13(15)17-12(8)14/h4-6H,1-3H3,(H4,14,15,16,17)",pKaH1,6.7,20,,O5,Approximate,R25,,,"pyrimidine, 2,4-diamino-5-(3',4',5'-trimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6192,CC(O)(C1=NCCCC1)c1c(Cl)cccc1Cl,"InChI=1S/C13H15Cl2NO/c1-13(17,11-7-2-3-8-16-11)12-9(14)5-4-6-10(12)15/h4-6,17H,2-3,7-8H2,1H3",pKaH1,10.81,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 2-(o,o'-dichloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6192,CC(O)(C1=NCCCC1)c1c(Cl)cccc1Cl,"InChI=1S/C13H15Cl2NO/c1-13(17,11-7-2-3-8-16-11)12-9(14)5-4-6-10(12)15/h4-6,17H,2-3,7-8H2,1H3",pKa1,11.87,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 2-(o,o'-dichloro-C-hydroxy-C-methyl)benzyl-1,4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp6194,CCN(CC)c1nc(C)cc(C)n1,"InChI=1S/C10H17N3/c1-5-13(6-2)10-11-8(3)7-9(4)12-10/h7H,5-6H2,1-4H3",pKaH1,5.73,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-diethylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6195,CCNc1ncnc(O)c1N(CC)CC,"InChI=1S/C10H18N4O/c1-4-11-9-8(14(5-2)6-3)10(15)13-7-12-9/h7H,4-6H2,1-3H3,(H2,11,12,13,15)",pKaH1,4.7,20,,,,S58,,,"pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+2, +perrin_supp6195,CCNc1ncnc(O)c1N(CC)CC,"InChI=1S/C10H18N4O/c1-4-11-9-8(14(5-2)6-3)10(15)13-7-12-9/h7H,4-6H2,1-3H3,(H2,11,12,13,15)",pKa1,10.63,20,,,,S58,,,"pyrimidine, 5-diethylamino-4-ethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20+2, +perrin_supp6196,CCC1(CC)C(=O)N(C)C(C)=NC1=S,"InChI=1S/C10H16N2OS/c1-5-10(6-2)8(14)11-7(3)12(4)9(10)13/h5-6H2,1-4H3",pKaH1,-0.42,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B100,,,"pyrimidine, 5,5-diethyl-1,4,5,6-tetrahydro-1,2-dimethyl-6-oxo-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl +perrin_supp6197,CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,"InChI=1S/C15H25N3O4/c1-4-15(5-2)12(19)16-14(21)18(13(15)20)11(3)10-17-6-8-22-9-7-17/h11H,4-10H2,1-3H3,(H,16,19,21)",pKaH1,5.94,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5,5-diethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6197,CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,"InChI=1S/C15H25N3O4/c1-4-15(5-2)12(19)16-14(21)18(13(15)20)11(3)10-17-6-8-22-9-7-17/h11H,4-10H2,1-3H3,(H,16,19,21)",pKa1,8.4,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5,5-diethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6198,Cc1nc(NN)c([N+](=O)[O-])c(NN)n1,"InChI=1S/C5H9N7O2/c1-2-8-4(10-6)3(12(13)14)5(9-2)11-7/h6-7H2,1H3,(H2,8,9,10,11)",pKaH1,4.4,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4,6-dihydrazino-2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6199,O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1,"InChI=1S/C16H19N3O4/c20-13-16(12-4-2-1-3-5-12,14(21)18-15(22)17-13)6-7-19-8-10-23-11-9-19/h1-5H,6-11H2,(H2,17,18,20,21,22)",pKaH1,5.56,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6199,O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1,"InChI=1S/C16H19N3O4/c20-13-16(12-4-2-1-3-5-12,14(21)18-15(22)17-13)6-7-19-8-10-23-11-9-19/h1-5H,6-11H2,(H2,17,18,20,21,22)",pKa1,8.57,20,C=0.001M,E3bg,Approximate,M14,,,"pyrimidine, 4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6200,Cc1cnc(=O)n(C)c1,"InChI=1S/C6H8N2O/c1-5-3-7-6(9)8(2)4-5/h3-4H,1-2H3",pKaH1,2.57,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-1,5-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6201,Cc1ccnc(=O)n1C,"InChI=1S/C6H8N2O/c1-5-3-4-7-6(9)8(5)2/h3-4H,1-2H3",pKaH1,3.33,20,I=0.01,O5,Uncertain,B91,,,"pyrimidine, 1,2-dihydro-1,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6202,Cc1cn(C)cnc1=O,"InChI=1S/C6H8N2O/c1-5-3-8(2)4-7-6(5)9/h3-4H,1-2H3",pKaH1,2.44,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,4-dihydro-1,5-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6203,Cc1cncn(C)c1=O,"InChI=1S/C6H8N2O/c1-5-3-7-4-8(2)6(5)9/h3-4H,1-2H3",pKaH1,2.2,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,6-dihydro-1,5-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6204,Cc1cc(C)n(O)c(=O)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(2)8(10)6(9)7-4/h3,10H,1-2H3",pKaH1,2.85,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1,2-dihydro-1-hydroxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6204,Cc1cc(C)n(O)c(=O)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(2)8(10)6(9)7-4/h3,10H,1-2H3",pKa1,6.1,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 1,2-dihydro-1-hydroxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6205,N=c1ncccn1CCO,"InChI=1S/C6H9N3O/c7-6-8-2-1-3-9(6)4-5-10/h1-3,7,10H,4-5H2",pKaH1,10.47,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1,2-dihydro-1-β-hydroxyethyl-2-imino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6207,Cn1cnc(=S)cc1O,"InChI=1S/C5H6N2OS/c1-7-3-6-4(9)2-5(7)8/h2-3,8H,1H3",pKaH1,-1.13,20,Ho scale,O6,Uncertain,B98,,,"pyrimidine, 1,4-dihydro-6-hydroxy-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6207,Cn1cnc(=S)cc1O,"InChI=1S/C5H6N2OS/c1-7-3-6-4(9)2-5(7)8/h2-3,8H,1H3",pKa1,5.05,20,C=0.001M,E3bg,Uncertain,B98,,,"pyrimidine, 1,4-dihydro-6-hydroxy-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp6208,Cn1cnc(O)cc1=S,"InChI=1S/C5H6N2OS/c1-7-3-6-4(8)2-5(7)9/h2-3,8H,1H3",pKaH1,-2.2,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 1,6-dihydro-4-hydroxy-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6208,Cn1cnc(O)cc1=S,"InChI=1S/C5H6N2OS/c1-7-3-6-4(8)2-5(7)9/h2-3,8H,1H3",pKa1,4.38,20,C=0.001M,E3bg,Uncertain,B98,,,"pyrimidine, 1,6-dihydro-4-hydroxy-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp6209,Cc1ccn(C)c(=N)n1,"InChI=1S/C6H9N3/c1-5-3-4-9(2)6(7)8-5/h3-4,7H,1-2H3",pKaH1,11.05,20,I=0.01,O5,Approximate,B96,,,"pyrimidine, 1,2-dihydro-2-imino-1,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6210,Cc1ccnc(=N)n1C,"InChI=1S/C6H9N3/c1-5-3-4-8-6(7)9(5)2/h3-4,7H,1-2H3",pKaH1,10.86,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6211,C#CCn1c(C)cc(C)nc1=N,"InChI=1S/C9H11N3/c1-4-5-12-8(3)6-7(2)11-9(12)10/h1,6,10H,5H2,2-3H3",pKaH1,10.36,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-4,6-dimethyl-1-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6212,Cn1cc(I)cnc1=N,"InChI=1S/C5H6IN3/c1-9-3-4(6)2-8-5(9)7/h2-3,7H,1H3",pKaH1,10.24,20,"""Practical' constant, I=0.1(NaCl)",O5,Approximate,P19,,,"pyrimidine, 1,2-dihydro-2-imino-5-iodo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6213,COc1cnc(=N)n(C)c1,"InChI=1S/C6H9N3O/c1-9-4-5(10-2)3-8-6(9)7/h3-4,7H,1-2H3",pKaH1,11.44,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-5-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6214,COc1ccc(-c2cnc(=N)n(C)c2)cc1,"InChI=1S/C12H13N3O/c1-15-8-10(7-14-12(15)13)9-3-5-11(16-2)6-4-9/h3-8,13H,1-2H3",pKaH1,10.88,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-5-(4-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6215,CNc1ccn(C)c(=N)n1,"InChI=1S/C6H10N4/c1-8-5-3-4-10(2)6(7)9-5/h3-4H,1-2H3,(H2,7,8,9)",pKaH1,13.14,20,,O7,Approximate,B101,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6216,Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=N,"InChI=1S/C11H10N4O2/c1-14-7-9(6-13-11(14)12)8-2-4-10(5-3-8)15(16)17/h2-7,12H,1H3",pKaH1,10.05,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6217,Cn1cc(-c2ccccc2)cnc1=N,"InChI=1S/C11H11N3/c1-14-8-10(7-13-11(14)12)9-5-3-2-4-6-9/h2-8,12H,1H3",pKaH1,10.75,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6218,Cc1ccc(-c2cnc(=N)n(C)c2)cc1,"InChI=1S/C12H13N3/c1-9-3-5-10(6-4-9)11-7-14-12(13)15(2)8-11/h3-8,13H,1-2H3",pKaH1,10.82,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 1,2-dihydro-2-imino-1-methyl-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6219,N=c1ncccn1Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H10N4O2/c12-11-13-6-1-7-14(11)8-9-2-4-10(5-3-9)15(16)17/h1-7,12H,8H2",pKaH1,9.59,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1,2-dihydro-2-imino-1-p-nitrobenzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6220,CCCn1cccnc1=N,"InChI=1S/C7H11N3/c1-2-5-10-6-3-4-9-7(10)8/h3-4,6,8H,2,5H2,1H3",pKaH1,10.91,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 1,2-dihydro-2-imino-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6221,C#CCn1cccnc1=N,"InChI=1S/C7H7N3/c1-2-5-10-6-3-4-9-7(10)8/h1,3-4,6,8H,5H2",pKaH1,9.99,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6222,Cc1nc(=N)n(C)c(C)c1-c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H14N4O2/c1-8-12(9(2)16(3)13(14)15-8)10-4-6-11(7-5-10)17(18)19/h4-7,14H,1-3H3",pKaH1,11.03,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6223,Cc1nc(=N)n(C)c(C)c1-c1ccccc1,"InChI=1S/C13H15N3/c1-9-12(11-7-5-4-6-8-11)10(2)16(3)13(14)15-9/h4-8,14H,1-3H3",pKaH1,11.48,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6224,CCCc1c(C)nc(=N)n(C)c1C,"InChI=1S/C10H17N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h11H,5-6H2,1-4H3",pKaH1,12.21,20,,O7,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6225,CC#Cc1c(C)nc(=N)n(C)c1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h11H,1-4H3",pKaH1,10.92,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6226,C#CCc1c(C)nc(=N)n(C)c1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11)13(4)8(9)3/h1,11H,6H2,2-4H3",pKaH1,11.5,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 1,2-dihydro-2-imino-1,4,6-trimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6227,CC(C)Cn1cccnc1=O,"InChI=1S/C8H12N2O/c1-7(2)6-10-5-3-4-9-8(10)11/h3-5,7H,6H2,1-2H3",pKaH1,2.7,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-1-isobutyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6228,CC(C)n1cccnc1=O,"InChI=1S/C7H10N2O/c1-6(2)9-5-3-4-8-7(9)10/h3-6H,1-2H3",pKaH1,2.88,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-1-isopropyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6229,COn1c(C)cc(C)nc1=O,"InChI=1S/C7H10N2O2/c1-5-4-6(2)9(11-3)7(10)8-5/h4H,1-3H3",pKaH1,3.1,30,"I=0.1(NaCl), “mixed” constant",E3dg,Uncertain,Z11,,,"pyrimidine, 1,2-dihydro-1-methoxy-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6230,COc1cc(=O)ncn1C,"InChI=1S/C6H8N2O2/c1-8-4-7-5(9)3-6(8)10-2/h3-4H,1-2H3",pKaH1,~-2.7,23,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K13,,,"pyrimidine, 1,4-dihydro-6-methoxy-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1,H2SO4 +perrin_supp6230,COc1cc(=O)ncn1C,"InChI=1S/C6H8N2O2/c1-8-4-7-5(9)3-6(8)10-2/h3-4H,1-2H3",pKaH1,-2.18,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B99,,,"pyrimidine, 1,4-dihydro-6-methoxy-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6231,COc1cc(=O)n(C)cn1,"InChI=1S/C6H8N2O2/c1-8-4-7-5(10-2)3-6(8)9/h3-4H,1-2H3",pKaH1,-0.44,20,Ho scale,O6,Uncertain,B98,,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6231,COc1cc(=O)n(C)cn1,"InChI=1S/C6H8N2O2/c1-8-4-7-5(10-2)3-6(8)9/h3-4H,1-2H3",pKaH1,-0.4,23,Ho scale,O6,Uncertain,K13,,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp6232,COc1cc(=S)n(C)cn1,"InChI=1S/C6H8N2OS/c1-8-4-7-5(9-2)3-6(8)10/h3-4H,1-2H3",pKaH1,-1.65,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6233,COc1ccc(-c2cnc(=O)n(C)c2)cc1,"InChI=1S/C12H12N2O2/c1-14-8-10(7-13-12(14)15)9-3-5-11(16-2)6-4-9/h3-8H,1-2H3",pKaH1,2.08,20,"C=2x10-4M, in HCl and chloroacetate buffers",O6,Approximate,B92,,,"pyrimidine, 1,2-dihydro-5-p-methoxyphenyl-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6234,CN=c1cc[nH]c(=NC)n1C,"InChI=1S/C7H12N4/c1-8-6-4-5-10-7(9-2)11(6)3/h4-5H,1-3H3,(H,9,10)",pKaH1,11.59,20,"C=2x10-5M, as hydriodide, I=0.01, neutral molecule unstable in alkaline solutions",O5,Approximate,B73,,,"pyrimidine, 1,6-dihydro-1-methyl-2,6-bismethylimino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,alkale +perrin_supp6235,CNc1cc(=O)n(C)cn1,"InChI=1S/C6H9N3O/c1-7-5-3-6(10)9(2)4-8-5/h3-4,7H,1-2H3",pKaH1,0.82,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B103,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6236,CN=c1ncccn1C,"InChI=1S/C6H9N3/c1-7-6-8-4-3-5-9(6)2/h3-5H,1-2H3",pKaH1,11.69,20,I=0.01,O5,Approximate,B88,,,"pyrimidine, 1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6237,CNc1cc(=S)n(C)cn1,"InChI=1S/C6H9N3S/c1-7-5-3-6(10)9(2)4-8-5/h3-4,7H,1-2H3",pKaH1,-0.48,20,Ho scale,O6,Uncertain,B103,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylamino-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6238,CSc1cc(=O)ncn1C,"InChI=1S/C6H8N2OS/c1-8-4-7-5(9)3-6(8)10-2/h3-4H,1-2H3",pKaH1,1.77,20,"Ho scale, aq. HCl solutions",O6,Approximate,B98,,,"pyrimidine, 1.4-dihydro-1-methyl-6-methylthio-4-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,HCl +perrin_supp6239,CSc1cc(=O)n(C)cn1,"InChI=1S/C6H8N2OS/c1-8-4-7-5(10-2)3-6(8)9/h3-4H,1-2H3",pKaH1,0.13,20,"Ho scale, aq. HCl solutions",O6,Approximate,B98,,,"pyrimidine, 1,6-dihydro-1-methyl-4-methylthio-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6240,Cn1cc(-c2ccc([N+](=O)[O-])cc2)cnc1=O,"InChI=1S/C11H9N3O3/c1-13-7-9(6-12-11(13)15)8-2-4-10(5-3-8)14(16)17/h2-7H,1H3",pKaH1,1.53,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,2-dihydro-1-methyl-5-p-nitrophenyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6241,Cn1cnc(=O)c(-c2ccc([N+](=O)[O-])cc2)c1,"InChI=1S/C11H9N3O3/c1-13-6-10(11(15)12-7-13)8-2-4-9(5-3-8)14(16)17/h2-7H,1H3",pKaH1,1.4,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,4-dihydro-1-methyl-5-p-nitrophenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6242,Cn1cncc(-c2ccc([N+](=O)[O-])cc2)c1=O,"InChI=1S/C11H9N3O3/c1-13-7-12-6-10(11(13)15)8-2-4-9(5-3-8)14(16)17/h2-7H,1H3",pKaH1,1.25,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,6-dihydro-1-methyl-5-p-nitrophenyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6243,Cn1cc(-c2ccccc2)cnc1=O,"InChI=1S/C11H10N2O/c1-13-8-10(7-12-11(13)14)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,2.01,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6244,Cn1cnc(=O)c(-c2ccccc2)c1,"InChI=1S/C11H10N2O/c1-13-7-10(11(14)12-8-13)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,1.99,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,4-dihydro-1-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6245,Cn1cncc(-c2ccccc2)c1=O,"InChI=1S/C11H10N2O/c1-13-8-12-7-10(11(13)14)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,1.5,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,6-dihydro-1-methyl-6-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6246,Cc1ccc(-c2cnc(=O)n(C)c2)cc1,"InChI=1S/C12H12N2O/c1-9-3-5-10(6-4-9)11-7-13-12(15)14(2)8-11/h3-8H,1-2H3",pKaH1,2.07,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 1,2-dihydro-1-methyl-2-oxo-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6247,CCCn1cccnc1=O,"InChI=1S/C7H10N2O/c1-2-5-9-6-3-4-8-7(9)10/h3-4,6H,2,5H2,1H3",pKaH1,2.7,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1,2-dihydro-2-oxo-1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6248,Oc1cc(O)ncn1,"InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,-0.3,23,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K13,,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1,H2SO4 +perrin_supp6248,Oc1cc(O)ncn1,"InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,5.4,23,"In aq. H2SO4 solutions, Ho scale",O5,Uncertain,K13,,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+1,H2SO4 +perrin_supp6248,Oc1cc(O)ncn1,"InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,-0.26,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B99,,,"pyrimidine, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6250,CC(C)c1c(O)ncnc1O,"InChI=1S/C7H10N2O2/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKaH1,-0.59,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4,6-dihydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6250,CC(C)c1c(O)ncnc1O,"InChI=1S/C7H10N2O2/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKa1,5.42,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4,6-dihydroxy-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6251,Oc1cc(O)nc(S)n1,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKaH2,-6.71,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6251,Oc1cc(O)nc(S)n1,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKaH1,-4.39,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6251,Oc1cc(O)nc(S)n1,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.7,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol +perrin_supp6251,Oc1cc(O)nc(S)n1,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa2,7.89,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dihydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol +perrin_supp6252,Cc1nc(O)cc(O)n1,"InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)",pKaH1,0.21,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B99,,,"pyrimidine, 4,6-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6252,Cc1nc(O)cc(O)n1,"InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)",pKa1,6.35,20,C=0.005M,E3bg,Approximate,B99,,,"pyrimidine, 4,6-dihydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6253,Cc1c(O)ncnc1O,"InChI=1S/C5H6N2O2/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKaH1,-0.51,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6253,Cc1c(O)ncnc1O,"InChI=1S/C5H6N2O2/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKa1,6.03,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4,6-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6254,Cc1ccccc1Nc1cnc(O)nc1O,"InChI=1S/C11H11N3O2/c1-7-4-2-3-5-8(7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)",pKaH1,-1.34,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-5-(2-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp6254,Cc1ccccc1Nc1cnc(O)nc1O,"InChI=1S/C11H11N3O2/c1-7-4-2-3-5-8(7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)",pKa1,9.12,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-5-(2-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,A,,HCl +perrin_supp6255,Cc1ccc(Nc2cnc(O)nc2O)cc1,"InChI=1S/C11H11N3O2/c1-7-2-4-8(5-3-7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)",pKaH1,-0.66,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp6255,Cc1ccc(Nc2cnc(O)nc2O)cc1,"InChI=1S/C11H11N3O2/c1-7-2-4-8(5-3-7)13-9-6-12-11(16)14-10(9)15/h2-6,13H,1H3,(H2,12,14,15,16)",pKa1,9.12,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,A,,HCl +perrin_supp6256,Cc1ccc(Nc2c(C)nc(O)nc2O)cc1,"InChI=1S/C12H13N3O2/c1-7-3-5-9(6-4-7)14-10-8(2)13-12(17)15-11(10)16/h3-6,14H,1-2H3,(H2,13,15,16,17)",pKaH1,-0.99,not_stated,"In aq. HCl solutions, Ho scale",O6,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-6-methyl-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp6256,Cc1ccc(Nc2c(C)nc(O)nc2O)cc1,"InChI=1S/C12H13N3O2/c1-7-3-5-9(6-4-7)14-10-8(2)13-12(17)15-11(10)16/h3-6,14H,1-2H3,(H2,13,15,16,17)",pKa1,9.57,not_stated,"In aq. HCl solutions, Ho scale",O5,Uncertain,G7,,,"pyrimidine, 2,4-dihydroxy-6-methyl-5-(4-methyl)anilino-",['manual_no_smiles'],1,,perrin_supp,,A,,HCl +perrin_supp6257,Cc1ccc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])c1,"InChI=1S/C10H8N4O4/c1-6-3-2-4-13(5-6)8-7(14(17)18)9(15)12-10(16)11-8/h2-5H,1H3,(H-,11,12,15,16)/p+1",pKaH1,-0.12,20,,O6,Uncertain,B107,,,"pyrimidine, 2,4-dihydroxy-6-(3-methylpyridinium)-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6258,Cc1cc[n+](-c2nc(O)nc(O)c2[N+](=O)[O-])cc1,"InChI=1S/C10H8N4O4/c1-6-2-4-13(5-3-6)8-7(14(17)18)9(15)12-10(16)11-8/h2-5H,1H3,(H-,11,12,15,16)/p+1",pKaH1,0.14,20,,O6,Uncertain,B107,,,"pyrimidine, 2,4-dihydroxy-6-(4-methylpyridinium)-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6260,CCCc1nc(O)cc(O)n1,"InChI=1S/C7H10N2O2/c1-2-3-5-8-6(10)4-7(11)9-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKaH1,0.23,20,"Ho scale, aq. HCl solutions",O5,Uncertain,B99,,,"pyrimidine, 4,6-dihydroxy-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6260,CCCc1nc(O)cc(O)n1,"InChI=1S/C7H10N2O2/c1-2-3-5-8-6(10)4-7(11)9-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,6.35,20,C=0.005M,E3bg,Approximate,B99,,,"pyrimidine, 4,6-dihydroxy-2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6261,Sc1cc(S)ncn1,"InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH2,-7.2,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6261,Sc1cc(S)ncn1,"InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,-2.3,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6261,Sc1cc(S)ncn1,"InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,3.6,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol +perrin_supp6261,Sc1cc(S)ncn1,"InChI=1S/C4H4N2S2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa2,9.7,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol +perrin_supp6262,COc1cc(OC)ncn1,"InChI=1S/C6H8N2O2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.5,23,"Ho scale, aq. HCl solutions",O6,Uncertain,K13,,,"pyrimidine, 4,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,23+1,HCl +perrin_supp6262,COc1cc(OC)ncn1,"InChI=1S/C6H8N2O2/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.49,20,"Ho scale, aq. HCl solutions",O6,Approximate,B99,,,"pyrimidine, 4,6-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HCl +perrin_supp6263,COc1cnc(C)nc1OC,"InChI=1S/C7H10N2O2/c1-5-8-4-6(10-2)7(9-5)11-3/h4H,1-3H3",pKaH1,4.11,25,,"E3bg, O",Uncertain,M18,,,"pyrimidine, 4,5-dimethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6264,CN(C)c1ncccn1,"InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3",pKaH1,4.15,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6264,CN(C)c1ncccn1,"InChI=1S/C6H9N3/c1-9(2)6-7-4-3-5-8-6/h3-5H,1-2H3",pKaH1,3.87,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyrimidine, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6265,CN(C)c1ccncn1,"InChI=1S/C6H9N3/c1-9(2)6-3-4-7-5-8-6/h3-5H,1-2H3",pKaH1,6.37,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyrimidine, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6266,CN(C)c1cncnc1,"InChI=1S/C6H9N3/c1-9(2)6-3-7-5-8-4-6/h3-5H,1-2H3",pKaH1,2.96,25,C=0.001-0.01M,E3bg,Approximate,C34,,,"pyrimidine, 5-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6266,CN(C)c1cncnc1,"InChI=1S/C6H9N3/c1-9(2)6-3-7-5-8-4-6/h3-5H,1-2H3",pKaH1,2.96,25,C=0.001-0.01M,O5,Approximate,C34,,,"pyrimidine, 5-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6267,CN(C)c1nc(=N)ccn1C,"InChI=1S/C7H12N4/c1-10(2)7-9-6(8)4-5-11(7)3/h4-5,8H,1-3H3",pKaH1,13.51,20,,O7,Approximate,B101,,,"pyrimidine, 2-dimethylamino-1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6268,CN=c1nc(N(C)C)ccn1C,"InChI=1S/C8H14N4/c1-9-8-10-7(11(2)3)5-6-12(8)4/h5-6H,1-4H3",pKaH1,13.85,20,,O7,Approximate,B101,,,"pyrimidine, 4-dimethylamino-1,2-dihydro-1-methyl-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6269,CN(C)c1nccc(=O)n1C,"InChI=1S/C7H11N3O/c1-9(2)7-8-5-4-6(11)10(7)3/h4-5H,1-3H3",pKaH1,3.46,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6270,CN(C)c1ccnc(=O)n1C,"InChI=1S/C7H11N3O/c1-9(2)6-4-5-8-7(11)10(6)3/h4-5H,1-3H3",pKaH1,6.02,20,C=0.005M,E3bg,Approximate,B102,,,"pyrimidine, 4-dimethylamino-2,3-dihydro-3-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6271,CN(C)c1nccc(=S)n1C,"InChI=1S/C7H11N3S/c1-9(2)7-8-5-4-6(11)10(7)3/h4-5H,1-3H3",pKaH1,1.97,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6272,CN(C)c1ccn(C)c(=S)n1,"InChI=1S/C7H11N3S/c1-9(2)6-4-5-10(3)7(11)8-6/h4-5H,1-3H3",pKaH1,2.59,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-1,2-dihydro-1-methyl-2-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6273,CN(C)c1cc(=S)n(C)cn1,"InChI=1S/C7H11N3S/c1-9(2)6-4-7(11)10(3)5-8-6/h4-5H,1-3H3",pKaH1,-0.8,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-1,6-dihydro-1-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6274,Cc1cc(N(C)C)nc(C)n1,"InChI=1S/C8H13N3/c1-6-5-8(11(3)4)10-7(2)9-6/h5H,1-4H3",pKaH1,7.72,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-dimethylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6275,CCOC(=O)c1cnc(C)nc1N(C)C,"InChI=1S/C10H15N3O2/c1-5-15-10(14)8-6-11-7(2)12-9(8)13(3)4/h6H,5H2,1-4H3",pKaH1,5.54,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-dimethylamino-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6276,CCOc1nc(N(C)C)ncc1[N+](=O)[O-],"InChI=1S/C8H12N4O3/c1-4-15-7-6(12(13)14)5-9-8(10-7)11(2)3/h5H,4H2,1-3H3",pKaH1,1.25,20,,O6,Uncertain,B107,,,"pyrimidine, 2-dimethylamino-4-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6277,CN(C)c1ncc([N+](=O)[O-])c(NC2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1,"InChI=1S/C12H19N5O8/c1-16(2)11-13-3-5(17(23)24)10(14-11)15-12(22)9(21)8(20)7(19)6(4-18)25-12/h3,6-9,18-22H,4H2,1-2H3,(H,13,14,15)/t6-,7-,8+,9-,12?/m1/s1",pKaH1,2.27,20,,O,Uncertain,P27,,,"pyrimidine, 2-dimethylamino-4-D-glucopyranosamino-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6278,CN(C)c1nccc(O)n1,"InChI=1S/C6H9N3O/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)",pKaH1,3.65,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6278,CN(C)c1nccc(O)n1,"InChI=1S/C6H9N3O/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)",pKa1,9.91,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6279,CN(C)c1nccc(S)n1,"InChI=1S/C6H9N3S/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)",pKaH1,2.17,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6279,CN(C)c1nccc(S)n1,"InChI=1S/C6H9N3S/c1-9(2)6-7-4-3-5(10)8-6/h3-4H,1-2H3,(H,7,8,10)",pKa1,8.04,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp6280,CN(C)c1ccnc(S)n1,"InChI=1S/C6H9N3S/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,2.37,20,C=0.01M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6280,CN(C)c1ccnc(S)n1,"InChI=1S/C6H9N3S/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,11.18,20,I=0.01,O5,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6281,CN(C)c1cc(S)ncn1,"InChI=1S/C6H9N3S/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,-0.27,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6281,CN(C)c1cc(S)ncn1,"InChI=1S/C6H9N3S/c1-9(2)5-3-6(10)8-4-7-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,9.5,20,C=0.005M,E3bg,Uncertain,B103,,,"pyrimidine, 4-dimethylamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6282,COc1ccnc(N(C)C)n1,"InChI=1S/C7H11N3O/c1-10(2)7-8-5-4-6(9-7)11-3/h4-5H,1-3H3",pKaH1,5.85,20,C=0.005M,E3bg,Approximate,B4,,,"pyrimidine, 2-dimethylamino-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6283,COc1nccc(N(C)C)n1,"InChI=1S/C7H11N3O/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3",pKaH1,6.17,20,I=0.01,O5,Approximate,B93,,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6283,COc1nccc(N(C)C)n1,"InChI=1S/C7H11N3O/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3",pKaH1,6.17,,No details,,Uncertain,W12,,,"pyrimidine, 4-dimethylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6284,Cc1nccc(N(C)C)n1,"InChI=1S/C7H11N3/c1-6-8-5-4-7(9-6)10(2)3/h4-5H,1-3H3",pKaH1,7.49,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-dimethylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6285,CNc1ccnc(N(C)C)n1,"InChI=1S/C7H12N4/c1-8-6-4-5-9-7(10-6)11(2)3/h4-5H,1-3H3,(H,8,9,10)",pKaH1,8.08,20,C=0.005M,E3bg,Approximate,B101,,,"pyrimidine, 2-dimethylamino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6286,CNc1nc(N(C)C)ncc1[N+](=O)[O-],"InChI=1S/C7H11N5O2/c1-8-6-5(12(13)14)4-9-7(10-6)11(2)3/h4H,1-3H3,(H,8,9,10)",pKaH1,3.7,20,,O,Uncertain,P26,,,"pyrimidine, 2-dimethylamino-4-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6287,CNc1ncnc(N(C)C)c1[N+](=O)[O-],"InChI=1S/C7H11N5O2/c1-8-6-5(12(13)14)7(11(2)3)10-4-9-6/h4H,1-3H3,(H,8,9,10)",pKaH1,2.85,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 4-dimethylamino-6-methylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6288,CSc1ccnc(N(C)C)n1,"InChI=1S/C7H11N3S/c1-10(2)7-8-5-4-6(9-7)11-3/h4-5H,1-3H3",pKaH1,5.02,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 2-dimethylamino-4-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6289,CSc1nccc(N(C)C)n1,"InChI=1S/C7H11N3S/c1-10(2)6-4-5-8-7(9-6)11-3/h4-5H,1-3H3",pKaH1,5.71,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6290,CSc1cc(N(C)C)ncn1,"InChI=1S/C7H11N3S/c1-10(2)6-4-7(11-3)9-5-8-6/h4-5H,1-3H3",pKaH1,4.55,20,C=0.005M,E3bg,Approximate,B103,,,"pyrimidine, 4-dimethylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6291,CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1,"InChI=1S/C13H16N4/c1-16(2)12-6-4-10(5-7-12)11-8-15-13(14)17(3)9-11/h4-9,14H,1-3H3",pKaH1,11.26,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6291,CN(C)c1ccc(-c2cnc(=N)n(C)c2)cc1,"InChI=1S/C13H16N4/c1-16(2)12-6-4-10(5-7-12)11-8-15-13(14)17(3)9-11/h4-9,14H,1-3H3",pKaH2,3.19,20,"I=0.01, “practical” constants",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6292,COc1ncc(-c2ccc(N(C)C)cc2)cn1,"InChI=1S/C13H15N3O/c1-16(2)12-6-4-10(5-7-12)11-8-14-13(17-3)15-9-11/h4-9H,1-3H3",pKaH1,4.31,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6292,COc1ncc(-c2ccc(N(C)C)cc2)cn1,"InChI=1S/C13H15N3O/c1-16(2)12-6-4-10(5-7-12)11-8-14-13(17-3)15-9-11/h4-9H,1-3H3",pKaH2,0.22,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B92,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6293,CNc1ncc(-c2ccc(N(C)C)cc2)cn1,"InChI=1S/C13H16N4/c1-14-13-15-8-11(9-16-13)10-4-6-12(7-5-10)17(2)3/h4-9H,1-3H3,(H,14,15,16)",pKaH1,4.72,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6293,CNc1ncc(-c2ccc(N(C)C)cc2)cn1,"InChI=1S/C13H16N4/c1-14-13-15-8-11(9-16-13)10-4-6-12(7-5-10)17(2)3/h4-9H,1-3H3,(H,14,15,16)",pKaH2,2.82,20,"I=0.01, “practical” constants, corrected for pK overlap",O5,Approximate,B76b,,,"pyrimidine, 5-(4-dimethylaminophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6294,CNc1cc(C)nc(C)n1,"InChI=1S/C7H11N3/c1-5-4-7(8-3)10-6(2)9-5/h4H,1-3H3,(H,8,9,10)",pKaH1,7.56,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2,6-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6295,CNc1nc(C)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1,"InChI=1S/C13H14N4O2/c1-8-12(9(2)16-13(14-3)15-8)10-4-6-11(7-5-10)17(18)19/h4-7H,1-3H3,(H,14,15,16)",pKaH1,4.41,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6296,CNc1nc(C)c(-c2ccccc2)c(C)n1,"InChI=1S/C13H15N3/c1-9-12(11-7-5-4-6-8-11)10(2)16-13(14-3)15-9/h4-8H,1-3H3,(H,14,15,16)",pKaH1,5.12,20,"C=10-4M, I=0.01",O5,Approximate,B76a,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6297,CCCc1c(C)nc(NC)nc1C,"InChI=1S/C10H17N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h5-6H2,1-4H3,(H,11,12,13)",pKaH1,5.58,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6298,CC#Cc1c(C)nc(NC)nc1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h1-4H3,(H,11,12,13)",pKaH1,4.08,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6299,C#CCc1c(C)nc(NC)nc1C,"InChI=1S/C10H13N3/c1-5-6-9-7(2)12-10(11-4)13-8(9)3/h1H,6H2,2-4H3,(H,11,12,13)",pKaH1,4.87,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-methylamino-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6300,CSc1cc(C)nc(C)n1,"InChI=1S/C7H10N2S/c1-5-4-7(10-3)9-6(2)8-5/h4H,1-3H3",pKaH1,4,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 2,4-dimethyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6301,CSc1nc(C)cc(C)n1,"InChI=1S/C7H10N2S/c1-5-4-6(2)9-7(8-5)10-3/h4H,1-3H3",pKaH1,2.12,20,I=0.01,O6,Approximate,B85,,,"pyrimidine, 4,6-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6302,CC(C)CCC(C)Nc1ncccn1,"InChI=1S/C11H19N3/c1-9(2)5-6-10(3)14-11-12-7-4-8-13-11/h4,7-10H,5-6H2,1-3H3,(H,12,13,14)",pKaH1,4.06,20,"C=5x10-5m, in formate and acetate buffers",O5,Approximate,B73,,,"pyrimidine, 2-(1,4-dimethylpentyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6303,Cc1cc(NC(C)CCC(C)C)nc(C)n1,"InChI=1S/C13H23N3/c1-9(2)6-7-10(3)15-13-8-11(4)14-12(5)16-13/h8-10H,6-7H2,1-5H3,(H,14,15,16)",pKaH1,7.8,20,"C=2x10-5mg, in phosphate and TRIS buffers",O5,Uncertain,B73,,,"pyrimidine, 4-(1,4-dimethylpentyl)amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6304,Cc1cc(C)nc(NC(C)CCC(C)C)n1,"InChI=1S/C13H23N3/c1-9(2)6-7-10(3)14-13-15-11(4)8-12(5)16-13/h8-10H,6-7H2,1-5H3,(H,14,15,16)",pKaH1,5.4,20,"C=4x10-5M, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 2-(1,4-dimethylpentyl)amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6305,CCCNc1nc(C)cc(C)n1,"InChI=1S/C9H15N3/c1-4-5-10-9-11-7(2)6-8(3)12-9/h6H,4-5H2,1-3H3,(H,10,11,12)",pKaH1,5.14,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4,6-dimethyl-2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6306,C#CCNc1nc(C)cc(C)n1,"InChI=1S/C9H11N3/c1-4-5-10-9-11-7(2)6-8(3)12-9/h1,6H,5H2,2-3H3,(H,10,11,12)",pKaH1,4.37,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4,6-dimethyl-2-(prop-2-ynylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6307,Cc1cc(S(=O)(=O)O)nc(C)n1,"InChI=1S/C6H8N2O3S/c1-4-3-6(12(9,10)11)8-5(2)7-4/h3H,1-2H3,(H,9,10,11)",pKaH1,1.62,20,"C=5x10-5M, as K+ salt, in aq. HCl solutions",O6,Approximate,B73,,,"pyrimidine, 2,6-dimethyl-4-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6309,c1ccc(C(Nc2ncccn2)c2ccccc2)cc1,"InChI=1S/C17H15N3/c1-3-8-14(9-4-1)16(15-10-5-2-6-11-15)20-17-18-12-7-13-19-17/h1-13,16H,(H,18,19,20)",pKaH1,3.01,20,"In chloroacetate and formate buffers, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 2-diphenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6310,Cc1cc(C)nc(NC(c2ccccc2)c2ccccc2)n1,"InChI=1S/C19H19N3/c1-14-13-15(2)21-19(20-14)22-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18H,1-2H3,(H,20,21,22)",pKaH1,4.28,20,"C=2x10-5M, acetate and formate buffers, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 2-diphenylmethylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6311,CCOc1ncccn1,"InChI=1S/C6H8N2O/c1-2-9-6-7-4-3-5-8-6/h3-5H,2H2,1H3",pKaH1,1.27,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HCl +perrin_supp6312,CCOC(=O)COn1c(C)cc(C)nc1=O,"InChI=1S/C10H14N2O4/c1-4-15-9(13)6-16-12-8(3)5-7(2)11-10(12)14/h5H,4,6H2,1-3H3",pKaH1,2.85,30,"I=0.1(NaCl) C=0.006M, ""mixed"" constant",E3dg,Approximate,Z11,,,"pyrimidine, 1-ethoxycarbonylmethoxy-1,2-dihydro-4,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6313,CCOC(=O)c1cnc(C)nc1OCC,"InChI=1S/C10H14N2O3/c1-4-14-9-8(10(13)15-5-2)6-11-7(3)12-9/h6H,4-5H2,1-3H3",pKaH1,2.7,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-ethoxy-5-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6314,CCOc1ncc(C)cn1,"InChI=1S/C7H10N2O/c1-3-10-7-8-4-6(2)5-9-7/h4-5H,3H2,1-2H3",pKaH1,1.75,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 2-ethoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6315,CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O,"InChI=1S/C12H19N3O4/c1-2-12(3-4-15-5-7-19-8-6-15)9(16)13-11(18)14-10(12)17/h2-8H2,1H3,(H2,13,14,16,17,18)",pKaH1,5.04,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6315,CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O,"InChI=1S/C12H19N3O4/c1-2-12(3-4-15-5-7-19-8-6-15)9(16)13-11(18)14-10(12)17/h2-8H2,1H3,(H2,13,14,16,17,18)",pKa1,7.9,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-4,5-dihydro-2,6-dihydroxy-5-(2-morpholinoethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6316,CCCC(C)C1(CC)C(=O)N=C(S)N=C1O,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKaH1,-7.15,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 5-ethyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6316,CCCC(C)C1(CC)C(=O)N=C(S)N=C1O,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.58,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 5-ethyl-5,6-dihydro-4-hydroxy-2-mercapto-5-(1-methylbutyl)-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol +perrin_supp6317,CCn1cc(C)c(O)nc1=O,"InChI=1S/C7H10N2O2/c1-3-9-4-5(2)6(10)8-7(9)11/h4H,3H2,1-2H3,(H,8,10,11)",pKaH1,0.67,not_stated,,O2,Uncertain,P8,,,"pyrimidine, 1-ethyl-1,2-dihydro-4-hydroxy-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6318,CCn1ccc(O)nc1=O,"InChI=1S/C6H8N2O2/c1-2-8-4-3-5(9)7-6(8)10/h3-4H,2H2,1H3,(H,7,9,10)",pKaH1,0.45,not_stated,,O2,Uncertain,P8,,,"pyrimidine, 1-ethyl-1,2-dihydro-4-hydroxy-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6319,CCn1cccnc1=NC,"InChI=1S/C7H11N3/c1-3-10-6-4-5-9-7(10)8-2/h4-6H,3H2,1-2H3",pKaH1,11.84,20,I=0.01,"O5, O7",Approximate,B79,,,"pyrimidine, 1-ethyl-1,2-dihydro-2-methylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6320,CCn1cc(C)cnc1=O,"InChI=1S/C7H10N2O/c1-3-9-5-6(2)4-8-7(9)10/h4-5H,3H2,1-2H3",pKaH1,2.75,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-ethyl-1,2-dihydro-5-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6321,CCn1c(C)ccnc1=O,"InChI=1S/C7H10N2O/c1-3-9-6(2)4-5-8-7(9)10/h4-5H,3H2,1-2H3",pKaH1,3.42,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-ethyl-1,2-dihydro-6-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6322,CCn1cccnc1=O,"InChI=1S/C6H8N2O/c1-2-8-5-3-4-7-6(8)9/h3-5H,2H2,1H3",pKaH1,2.6,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 1-ethyl-1,2-dihydro-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6323,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O,"InChI=1S/C24H34N4O5/c1-2-24(20-6-4-3-5-7-20)21(29)27(10-8-25-12-16-32-17-13-25)23(31)28(22(24)30)11-9-26-14-18-33-19-15-26/h3-7H,2,8-19H2,1H3",pKaH1,5.9,20,C=0.01M,"E3bg, R3c",Uncertain,M14,,,"pyrimidine, 5-ethyl-hexahydro-1,3-di(2-morpholinoethyl)-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6323,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O,"InChI=1S/C24H34N4O5/c1-2-24(20-6-4-3-5-7-20)21(29)27(10-8-25-12-16-32-17-13-25)23(31)28(22(24)30)11-9-26-14-18-33-19-15-26/h3-7H,2,8-19H2,1H3",pKaH2,4.91,20,C=0.01M,"E3bg, R3c",Uncertain,M14,,,"pyrimidine, 5-ethyl-hexahydro-1,3-di(2-morpholinoethyl)-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6324,CCC1(c2ccccc2)C(=O)N(C)C(=O)N(CCN2CCOCC2)C1=O,"InChI=1S/C19H25N3O4/c1-3-19(15-7-5-4-6-8-15)16(23)20(2)18(25)22(17(19)24)10-9-21-11-13-26-14-12-21/h4-8H,3,9-14H2,1-2H3",pKaH1,5.74,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-hexahydro-1-(2-morpholinoethyl)-3-methyl-2,4,6-trioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6325,CCN=c1ncccn1C,"InChI=1S/C7H11N3/c1-3-8-7-9-5-4-6-10(7)2/h4-6H,3H2,1-2H3",pKaH1,12.02,20,,O7,Approximate,B79,,,"pyrimidine, 2-ethylimino-1,2-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6326,CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,"InChI=1S/C19H25N3O4/c1-3-19(15-7-5-4-6-8-15)16(23)20-18(25)22(17(19)24)14(2)13-21-9-11-26-12-10-21/h4-8,14H,3,9-13H2,1-2H3,(H,20,23,25)",pKaH1,5.63,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6326,CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O,"InChI=1S/C19H25N3O4/c1-3-19(15-7-5-4-6-8-15)16(23)20-18(25)22(17(19)24)14(2)13-21-9-11-26-12-10-21/h4-8,14H,3,9-13H2,1-2H3,(H,20,23,25)",pKa1,8.49,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(1-methyl-2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6327,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C18H23N3O4/c1-2-18(14-6-4-3-5-7-14)15(22)19-17(24)21(16(18)23)9-8-20-10-12-25-13-11-20/h3-7H,2,8-13H2,1H3,(H,19,22,24)",pKaH1,5.44,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6327,CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C18H23N3O4/c1-2-18(14-6-4-3-5-7-14)15(22)19-17(24)21(16(18)23)9-8-20-10-12-25-13-11-20/h3-7H,2,8-13H2,1H3,(H,19,22,24)",pKa1,7.86,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2,5,6-tetrahydro-4-hydroxy-1-(2-morpholinoethyl)-2,6-dioxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6328,CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C19H25N3O4/c1-2-19(15-7-4-3-5-8-15)16(23)20-18(25)22(17(19)24)10-6-9-21-11-13-26-14-12-21/h3-5,7-8H,2,6,9-14H2,1H3,(H,20,23,25)",pKaH1,6.73,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2.5,6-tetrahydro-4-hydroxy-1-(3-morpholinopropyl)-2,6-dioxo-5-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6328,CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O,"InChI=1S/C19H25N3O4/c1-2-19(15-7-4-3-5-8-15)16(23)20-18(25)22(17(19)24)10-6-9-21-11-13-26-14-12-21/h3-5,7-8H,2,6,9-14H2,1H3,(H,20,23,25)",pKa1,8.17,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 5-ethyl-1,2.5,6-tetrahydro-4-hydroxy-1-(3-morpholinopropyl)-2,6-dioxo-5-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp6329,CCSc1ncccn1,"InChI=1S/C6H8N2S/c1-2-9-6-7-4-3-5-8-6/h3-5H,2H2,1H3",pKaH1,0.7,20,,O6,Approximate,B84,,,"pyrimidine, 2-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6330,CCSc1ccncn1,"InChI=1S/C6H8N2S/c1-2-9-6-3-4-7-5-8-6/h3-5H,2H2,1H3",pKaH1,2.6,20,,O5,Approximate,B84,,,"pyrimidine, 4-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6331,Cn1cc(-c2ccc(F)cc2)cnc1=N,"InChI=1S/C11H10FN3/c1-15-7-9(6-14-11(15)13)8-2-4-10(12)5-3-8/h2-7,13H,1H3",pKaH1,10.62,20,"I=0.01, ""practical"" constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-fluorophenyl)-1,2-dihydro-2-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6332,CNc1ncc(-c2ccc(F)cc2)cn1,"InChI=1S/C11H10FN3/c1-13-11-14-6-9(7-15-11)8-2-4-10(12)5-3-8/h2-7H,1H3,(H,13,14,15)",pKaH1,3.39,20,"I=0.01, ""practical"" constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-fluorophenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6333,CNc1ncnc(NC)c1NC=O,"InChI=1S/C7H11N5O/c1-8-6-5(12-4-13)7(9-2)11-3-10-6/h3-4H,1-2H3,(H,12,13)(H2,8,9,10,11)",pKaH1,4.95,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 5-formamido-4,6-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6334,CNc1nc(SC)nc(NC)c1NC=O,"InChI=1S/C8H13N5OS/c1-9-6-5(11-4-14)7(10-2)13-8(12-6)15-3/h4H,1-3H3,(H,11,14)(H2,9,10,12,13)",pKaH1,4.12,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 5-formamido-4,6-bismethylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6335,CNc1nc(C)nc(SC)c1NC=O,"InChI=1S/C8H12N4OS/c1-5-11-7(9-2)6(10-4-13)8(12-5)14-3/h4H,1-3H3,(H,10,13)(H,9,11,12)",pKaH1,3.87,20,I=0.01,O5,Approximate,B83,,,"pyrimidine, 5-formamido-2-methyl-4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6337,C1CNCNC1,"InChI=1S/C4H10N2/c1-2-5-4-6-3-1/h5-6H,1-4H2",pKaH1,9.75,20,,E3bg,Approximate,E23,,,"pyrimidine, hexahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6338,CCCCCCNc1ncccn1,"InChI=1S/C10H17N3/c1-2-3-4-5-7-11-10-12-8-6-9-13-10/h6,8-9H,2-5,7H2,1H3,(H,11,12,13)",pKaH1,4.13,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 2-hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6339,NNc1ncccn1,"InChI=1S/C4H6N4/c5-8-4-6-2-1-3-7-4/h1-3H,5H2,(H,6,7,8)",pKaH1,4.55,20,I=0.01,O5,Approximate,B82,,,"pyrimidine, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6339,NNc1ncccn1,"InChI=1S/C4H6N4/c5-8-4-6-2-1-3-7-4/h1-3H,5H2,(H,6,7,8)",pKaH2,-0.46,20,Ho scale,O6,Uncertain,B82,,,"pyrimidine, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp6340,COc1ncnc(NN)c1[N+](=O)[O-],"InChI=1S/C5H7N5O3/c1-13-5-3(10(11)12)4(9-6)7-2-8-5/h2H,6H2,1H3,(H,7,8,9)",pKaH1,2.72,20,I=0.01,O5,Approximate,B48,,,"pyrimidine, 4-hydrazino-6-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6341,NNc1ncncc1[N+](=O)[O-],"InChI=1S/C4H5N5O2/c5-8-4-3(9(10)11)1-6-2-7-4/h1-2H,5H2,(H,6,7,8)",pKaH1,2.58,20,I=0.01,O5,Approximate,B51,,,"pyrimidine, 4-hydrazino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6342,Cc1cc(C)nc(O)n1,"InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,3.77,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6342,Cc1cc(C)nc(O)n1,"InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,10.5,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6342,Cc1cc(C)nc(O)n1,"InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,3.75,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6342,Cc1cc(C)nc(O)n1,"InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,9.9,30,"I=0.1(NaCl), ""mixed"" constants",E3dg,Uncertain,Z11,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6343,Cc1cc(O)nc(C)n1,"InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,3.01,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6343,Cc1cc(O)nc(C)n1,"InChI=1S/C6H8N2O/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,9.82,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6344,CCCc1c(C)nc(O)nc1C,"InChI=1S/C9H14N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4-5H2,1-3H3,(H,10,11,12)",pKaH1,4.17,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6344,CCCc1c(C)nc(O)nc1C,"InChI=1S/C9H14N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h4-5H2,1-3H3,(H,10,11,12)",pKa1,10.89,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6345,CC#Cc1c(C)nc(O)nc1C,"InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1-3H3,(H,10,11,12)",pKaH1,2.67,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6345,CC#Cc1c(C)nc(O)nc1C,"InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1-3H3,(H,10,11,12)",pKa1,9.49,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-1-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6346,C#CCc1c(C)nc(O)nc1C,"InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1H,5H2,2-3H3,(H,10,11,12)",pKaH1,3.51,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6346,C#CCc1c(C)nc(O)nc1C,"InChI=1S/C9H10N2O/c1-4-5-8-6(2)10-9(12)11-7(8)3/h1H,5H2,2-3H3,(H,10,11,12)",pKa1,10.25,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-hydroxy-4,6-dimethyl-5-(prop-2-ynyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6347,OCCNc1ncccn1,"InChI=1S/C6H9N3O/c10-5-4-9-6-7-2-1-3-8-6/h1-3,10H,4-5H2,(H,7,8,9)",pKaH1,3.53,20,I=0.01,O5,Approximate,B80,,,"pyrimidine, 2-β-hydroxyethylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6348,OCCNc1ccnc(O)n1,"InChI=1S/C6H9N3O2/c10-4-3-7-5-1-2-8-6(11)9-5/h1-2,10H,3-4H2,(H2,7,8,9,11)",pKaH1,4.64,not_stated,C=0.001M,E3bg,Uncertain,N3,,,"pyrimidine, 2-hydroxy-4-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6349,CC(C)c1c(O)ncnc1S,"InChI=1S/C7H10N2OS/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKaH1,-0.66,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6349,CC(C)c1c(O)ncnc1S,"InChI=1S/C7H10N2OS/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKa1,5.1,20,I=0.01,O5,Uncertain,B100,,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6349,CC(C)c1c(O)ncnc1S,"InChI=1S/C7H10N2OS/c1-4(2)5-6(10)8-3-9-7(5)11/h3-4H,1-2H3,(H2,8,9,10,11)",pKa2,12.3,20,I=0.01,O7,Uncertain,B100,,,"pyrimidine, 4-hydroxy-5-isopropyl-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6350,Oc1ccnc(S)n1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKaH2,-6.64,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6350,Oc1ccnc(S)n1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKaH1,-4.16,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6350,Oc1ccnc(S)n1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.65,21,In 4% ethanol,O5,Uncertain,S50,,,"pyrimidine, 4-hydroxy-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,4% ethanol +perrin_supp6351,Oc1cc(S)ncn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,4.33,20,I=0.01,O5,Approximate,B87,,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6351,Oc1cc(S)ncn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa2,10.52,20,I=0.01,O5,Approximate,B87,,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6351,Oc1cc(S)ncn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,-1.7,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 4-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6352,Cc1c(O)ncnc1S,"InChI=1S/C5H6N2OS/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKaH1,-1.16,20,Ho scale,O6,Uncertain,B100,,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6352,Cc1c(O)ncnc1S,"InChI=1S/C5H6N2OS/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKa1,4.97,20,I=0.01,O5,Approximate,B100,,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6352,Cc1c(O)ncnc1S,"InChI=1S/C5H6N2OS/c1-3-4(8)6-2-7-5(3)9/h2H,1H3,(H2,6,7,8,9)",pKa2,11.74,20,I=0.01,O7,Uncertain,B100,,,"pyrimidine, 4-hydroxy-6-mercapto-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6354,COc1cc(O)ncn1,"InChI=1S/C5H6N2O2/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKaH1,-0.1,23,I=0.01,O6,Uncertain,K13,,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp6354,COc1cc(O)ncn1,"InChI=1S/C5H6N2O2/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKaH1,-0.22,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B99,,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6354,COc1cc(O)ncn1,"InChI=1S/C5H6N2O2/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKa1,8.47,20,I=0.01,O5,Uncertain,B99,,,"pyrimidine, 4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6355,COc1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C11H10N2O2/c1-15-10-4-2-8(3-5-10)9-6-12-11(14)13-7-9/h2-7H,1H3,(H,12,13,14)",pKaH1,1.91,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6355,COc1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C11H10N2O2/c1-15-10-4-2-8(3-5-10)9-6-12-11(14)13-7-9/h2-7H,1H3,(H,12,13,14)",pKa1,8.86,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6356,Cc1cncnc1O,"InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)",pKaH1,2.29,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6356,Cc1cncnc1O,"InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)",pKa1,9.17,20,I=0.01,O5,Uncertain,B91,,,"pyrimidine, 4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6357,CSc1ncnc(O)c1C,"InChI=1S/C6H8N2OS/c1-4-5(9)7-3-8-6(4)10-2/h3H,1-2H3,(H,7,8,9)",pKaH1,-0.03,20,"Ho scale, aq. HCl solutions",O6,Approximate,B100,,,"pyrimidine, 4-hydroxy-5-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6357,CSc1ncnc(O)c1C,"InChI=1S/C6H8N2OS/c1-4-5(9)7-3-8-6(4)10-2/h3H,1-2H3,(H,7,8,9)",pKa1,9.12,20,C=0.005M,E3bg,Approximate,B100,,,"pyrimidine, 4-hydroxy-5-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6358,CSc1cc(O)ncn1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKaH1,-0.11,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B98,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6358,CSc1cc(O)ncn1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKa1,8.52,20,I=0.01,O5,Approximate,B87,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6358,CSc1cc(O)ncn1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKaH2,-7.03,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6358,CSc1cc(O)ncn1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKa1,8.47,21,In 4% ethanol solutions,O5,Uncertain,S50,,,"pyrimidine, 4-hydroxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol +perrin_supp6359,O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C10H7N3O3/c14-10-11-5-8(6-12-10)7-1-3-9(4-2-7)13(15)16/h1-6H,(H,11,12,14)",pKaH1,1.42,20,"C=2x10-5M, in aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6359,O=[N+]([O-])c1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C10H7N3O3/c14-10-11-5-8(6-12-10)7-1-3-9(4-2-7)13(15)16/h1-6H,(H,11,12,14)",pKa1,8.17,20,"C=3x10-5M, I=0.01",O5,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-nitrophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6360,Oc1ccnc(N2CCCCC2)n1,"InChI=1S/C9H13N3O/c13-8-4-5-10-9(11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11,13)",pKaH1,3.57,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 4-hydroxy-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6360,Oc1ccnc(N2CCCCC2)n1,"InChI=1S/C9H13N3O/c13-8-4-5-10-9(11-8)12-6-2-1-3-7-12/h4-5H,1-3,6-7H2,(H,10,11,13)",pKa1,9.49,not_stated,,O5,Uncertain,R23,,,"pyrimidine, 4-hydroxy-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6361,Cc1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)",pKaH1,1.96,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6361,Cc1ccc(-c2cnc(O)nc2)cc1,"InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)",pKa1,8.74,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 2-hydroxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6362,Cc1nc(O)nc(C)c1C,"InChI=1S/C7H10N2O/c1-4-5(2)8-7(10)9-6(4)3/h1-3H3,(H,8,9,10)",pKaH1,4.21,20,C=2.5x10M I=0.015,O5,Approximate,B73,,,"pyrimidine, 2-hydroxy-4,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6362,Cc1nc(O)nc(C)c1C,"InChI=1S/C7H10N2O/c1-4-5(2)8-7(10)9-6(4)3/h1-3H3,(H,8,9,10)",pKa1,10.85,20,C=2.5x10M I=0.015,O5,Approximate,B73,,,"pyrimidine, 2-hydroxy-4,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6363,CNc1ncc(I)cn1,"InChI=1S/C5H6IN3/c1-7-5-8-2-4(6)3-9-5/h2-3H,1H3,(H,7,8,9)",pKaH1,2.39,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 5-iodo-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6364,CC(C)COc1ncccn1,"InChI=1S/C8H12N2O/c1-7(2)6-11-8-9-4-3-5-10-8/h3-5,7H,6H2,1-2H3",pKaH1,1.37,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-isobutoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6365,Cc1cc(C)nc(NCC(C)C)n1,"InChI=1S/C10H17N3/c1-7(2)6-11-10-12-8(3)5-9(4)13-10/h5,7H,6H2,1-4H3,(H,11,12,13)",pKaH1,5.36,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-isobutylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6366,Cc1cc(NCC(C)C)nc(C)n1,"InChI=1S/C10H17N3/c1-7(2)6-11-10-5-8(3)12-9(4)13-10/h5,7H,6H2,1-4H3,(H,11,12,13)",pKaH1,7.49,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 4-isobutylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6367,CC(C)CCNc1ncccn1,"InChI=1S/C9H15N3/c1-8(2)4-7-12-9-10-5-3-6-11-9/h3,5-6,8H,4,7H2,1-2H3,(H,10,11,12)",pKaH1,4.14,20,C=3x10-4M. I=0.01,O5,Uncertain,B73,,,"pyrimidine, 2-isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6368,Cc1cc(C)nc(NCCC(C)C)n1,"InChI=1S/C11H19N3/c1-8(2)5-6-12-11-13-9(3)7-10(4)14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)",pKaH1,5.37,20,"C=10-4M, in succinate buffers, I=0.01",O5,Approximate,B73,,,"pyrimidine, 2-isopentylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6369,Cc1cc(NCCC(C)C)nc(C)n1,"InChI=1S/C11H19N3/c1-8(2)5-6-12-11-7-9(3)13-10(4)14-11/h7-8H,5-6H2,1-4H3,(H,12,13,14)",pKaH1,7.73,20,"C=6x10-5M, in phosphate and TRIS buffers, I=0.01",O5,Uncertain,B73,,,"pyrimidine, 4-isopentylamino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6370,CC(C)Oc1ncccn1,"InChI=1S/C7H10N2O/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3",pKaH1,1.58,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-isopropoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6371,Cc1nccc(OC(C)C)n1,"InChI=1S/C8H12N2O/c1-6(2)11-8-4-5-9-7(3)10-8/h4-6H,1-3H3",pKaH1,4.46,25,,E3bg,Uncertain,M18,,,"pyrimidine, 4-isopropoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6372,CC(C)Nc1ncccn1,"InChI=1S/C7H11N3/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3,(H,8,9,10)",pKaH1,4.03,20,C=0.005M,E3bg,Approximate,B88,,,"pyrimidine, 2-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6373,Cc1cc(C)nc(NC(C)C)n1,"InChI=1S/C9H15N3/c1-6(2)10-9-11-7(3)5-8(4)12-9/h5-6H,1-4H3,(H,10,11,12)",pKaH1,5.23,20,C=0.001M,E3bg,Approximate,B80,,,"pyrimidine, 2-isopropylamino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6374,CC(C)Sc1ncccn1,"InChI=1S/C7H10N2S/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3",pKaH1,0.81,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-isopropylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6375,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH2,-8.3,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6375,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKaH1,1.4,21,No details,E,Uncertain,S50,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6375,Sc1ncccn1,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",pKa1,7.04,21,In 4% ethanol solution,O5,Uncertain,S50,,,"pyrimidine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol +perrin_supp6376,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH2,-6.63,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6376,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKaH1,-0.75,21,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,S50,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6376,Sc1ccncn1,"InChI=1S/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",pKa1,6.87,21,In 4% ethanol solution,O5,Uncertain,S50,,,"pyrimidine, 4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,ethanol +perrin_supp6377,Cc1cc(S)nc(C)n1,"InChI=1S/C6H8N2S/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)",pKaH1,1.8,20,"Ho scale, aq. HCl solutions",O6,Approximate,B91,,,"pyrimidine, 4-mercapto-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6377,Cc1cc(S)nc(C)n1,"InChI=1S/C6H8N2S/c1-4-3-6(9)8-5(2)7-4/h3H,1-2H3,(H,7,8,9)",pKa1,8.18,20,I=0.01,O5,Approximate,B91,,,"pyrimidine, 4-mercapto-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6378,COc1cc(S)ncn1,"InChI=1S/C5H6N2OS/c1-8-4-2-5(9)7-3-6-4/h2-3H,1H3,(H,6,7,9)",pKaH1,-1.98,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B98,,,"pyrimidine, 4-mercapto-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6378,COc1cc(S)ncn1,"InChI=1S/C5H6N2OS/c1-8-4-2-5(9)7-3-6-4/h2-3H,1H3,(H,6,7,9)",pKa1,7.51,20,C=0.005M,E3bg,Approximate,B98,,,"pyrimidine, 4-mercapto-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6379,COc1ncnc(S)c1C,"InChI=1S/C6H8N2OS/c1-4-5(9-2)7-3-8-6(4)10/h3H,1-2H3,(H,7,8,10)",pKaH1,-1.59,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B100,,,"pyrimidine, 4-mercapto-6-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6379,COc1ncnc(S)c1C,"InChI=1S/C6H8N2OS/c1-4-5(9-2)7-3-8-6(4)10/h3H,1-2H3,(H,7,8,10)",pKa1,7.9,20,C=0.0025M,E3bg,Approximate,B100,,,"pyrimidine, 4-mercapto-6-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6380,CNc1cc(S)ncn1,"InChI=1S/C5H7N3S/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,-0.27,20,Ho scale,O6,Uncertain,B97,,,"pyrimidine, 4-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6380,CNc1cc(S)ncn1,"InChI=1S/C5H7N3S/c1-6-4-2-5(9)8-3-7-4/h2-3H,1H3,(H2,6,7,8,9)",pKa1,9.64,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-mercapto-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6381,COc1ncccn1,"InChI=1S/C5H6N2O/c1-8-5-6-3-2-4-7-5/h2-4H,1H3",pKaH1,1.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp6382,COc1nc(C)cc(C)n1,"InChI=1S/C7H10N2O/c1-5-4-6(2)9-7(8-5)10-3/h4H,1-3H3",pKaH1,2.7,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 2-methoxy-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6383,COc1cc(C)nc(C)n1,"InChI=1S/C7H10N2O/c1-5-4-7(10-3)9-6(2)8-5/h4H,1-3H3",pKaH1,4.71,20,I=0.01,O5,Approximate,B85,,,"pyrimidine, 4-methoxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6384,COc1ccc(-c2cnc(OC)nc2)cc1,"InChI=1S/C12H12N2O2/c1-15-11-5-3-9(4-6-11)10-7-13-12(16-2)14-8-10/h3-8H,1-2H3",pKaH1,0.78,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-methoxy-5-p-methoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6385,COc1ncc(C)cn1,"InChI=1S/C6H8N2O/c1-5-3-7-6(9-2)8-4-5/h3-4H,1-2H3",pKaH1,1.67,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B91,,,"pyrimidine, 2-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp6386,COc1ccnc(C)n1,"InChI=1S/C6H8N2O/c1-5-7-4-3-6(8-5)9-2/h3-4H,1-2H3",pKaH1,3.98,25,No details,O,Uncertain,M18,,,"pyrimidine, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6387,COc1ncncc1C,"InChI=1S/C6H8N2O/c1-5-3-7-4-8-6(5)9-2/h3-4H,1-2H3",pKaH1,3.57,20,I=0.01,O5,Uncertain,B91,,,"pyrimidine, 4-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6388,CNc1ncc(OC)cn1,"InChI=1S/C6H9N3O/c1-7-6-8-3-5(10-2)4-9-6/h3-4H,1-2H3,(H,7,8,9)",pKaH1,3.44,20,"C=10-4m, I=0.01",O5,Uncertain,B76a,,,"pyrimidine, 5-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6389,COc1cc(SC)ncn1,"InChI=1S/C6H8N2OS/c1-9-5-3-6(10-2)8-4-7-5/h3-4H,1-2H3",pKaH1,1.62,20,"Ho scale, aq. HCl solutions",O6,Approximate,B98,,,"pyrimidine, 4-methoxy-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6390,COc1ccc(-c2ncccn2)cc1[N+](=O)[O-],"InChI=1S/C11H9N3O3/c1-17-10-4-3-8(7-9(10)14(15)16)11-12-5-2-6-13-11/h2-7H,1H3",pKaH1,2.4,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 4-methoxy-5-nitrophenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6391,COc1ncc(-c2ccccc2)cn1,"InChI=1S/C11H10N2O/c1-14-11-12-7-10(8-13-11)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,0.79,20,"Ho scale, aq. HCl solutions",O6,Approximate,B92,,,"pyrimidine, 2-methoxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6392,COc1ncncc1-c1ccccc1,"InChI=1S/C11H10N2O/c1-14-11-10(7-12-8-13-11)9-5-3-2-4-6-9/h2-8H,1H3",pKaH1,2.94,20,I=0.01,O5,Approximate,B92,,,"pyrimidine, 4-methoxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6395,CNc1ncc(-c2ccc(OC)cc2)cn1,"InChI=1S/C12H13N3O/c1-13-12-14-7-10(8-15-12)9-3-5-11(16-2)6-4-9/h3-8H,1-2H3,(H,13,14,15)",pKaH1,3.54,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 5-(4-methoxyphenyl)-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6396,COc1ccc(-c2cnc(SC)nc2)cc1,"InChI=1S/C12H12N2OS/c1-15-11-5-3-9(4-6-11)10-7-13-12(16-2)14-8-10/h3-8H,1-2H3",pKaH1,0.52,20,"C=5x10-5M, , in aq. HCl solutions, Ho scale",O6,Uncertain,B78,,,"pyrimidine, 5-p-methoxyphenyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6397,COc1ncc(-c2ccc(C)cc2)cn1,"InChI=1S/C12H12N2O/c1-9-3-5-10(6-4-9)11-7-13-12(15-2)14-8-11/h3-8H,1-2H3",pKaH1,0.77,20,,O6,Approximate,B92,,,"pyrimidine, 2-methoxy-5-p-tolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6398,CNc1cc(SC)ncn1,"InChI=1S/C6H9N3S/c1-7-5-3-6(10-2)9-4-8-5/h3-4H,1-2H3,(H,7,8,9)",pKaH1,4.42,20,C=0.005M,E3bg,Approximate,B97,,,"pyrimidine, 4-methylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6399,CNc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1,"InChI=1S/C11H10N4O2/c1-12-11-13-6-9(7-14-11)8-2-4-10(5-3-8)15(16)17/h2-7H,1H3,(H,12,13,14)",pKaH1,2.81,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-methylamino, 5-(4-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6400,CNc1ncc(-c2ccccc2)cn1,"InChI=1S/C11H11N3/c1-12-11-13-7-10(8-14-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,14)",pKaH1,3.42,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-methylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6401,CNc1ncc(-c2ccc(C)cc2)cn1,"InChI=1S/C12H13N3/c1-9-3-5-10(6-4-9)11-7-14-12(13-2)15-8-11/h3-8H,1-2H3,(H,13,14,15)",pKaH1,3.59,20,"I=0.01, “practical” constant",O5,Approximate,B76b,,,"pyrimidine, 2-methylamino-5-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6402,CNc1nc(C)nc(NC)c1[N+](=O)[O-],"InChI=1S/C7H11N5O2/c1-4-10-6(8-2)5(12(13)14)7(9-3)11-4/h1-3H3,(H2,8,9,10,11)",pKaH1,3.38,20,I=0.01,O5,Approximate,B90,,,"pyrimidine, 2-methyl-4,6-bismethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6403,CNc1nccc(C)n1,"InChI=1S/C6H9N3/c1-5-3-4-8-6(7-2)9-5/h3-4H,1-2H3,(H,7,8,9)",pKaH1,4.55,20,C=0.005M,E3bg,Approximate,B96,,,"pyrimidine, 4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6404,Cc1ncc([N+](=O)[O-])cn1,"InChI=1S/C5H5N3O2/c1-4-6-2-5(3-7-4)8(9)10/h2-3H,1H3",pKaH1,1.49,20,"Ho scale, aq. HCl solutions",O6,Approximate,B49,,,"pyrimidine, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6405,Cc1nccc(Oc2ccccc2)n1,"InChI=1S/C11H10N2O/c1-9-12-8-7-11(13-9)14-10-5-3-2-4-6-10/h2-8H,1H3",pKaH1,3.17,25,No details,O,Uncertain,M18,,,"pyrimidine, 2-methyl-4-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6406,CS(=O)c1cncnc1,"InChI=1S/C5H6N2OS/c1-9(8)5-2-6-4-7-3-5/h2-4H,1H3",pKaH1,0.42,20,"Ho scale, aq. HCl solutions",O6,Approximate,B82,,,"pyrimidine, 5-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6407,CS(=O)(=O)c1cncnc1,"InChI=1S/C5H6N2O2S/c1-10(8,9)5-2-6-4-7-3-5/h2-4H,1H3",pKaH1,0.97,20,"Ho scale, aq. HCl solutions",O6,Approximate,B82,,,"pyrimidine, 5-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6408,CSc1ncc([N+](=O)[O-])cn1,"InChI=1S/C5H5N3O2S/c1-11-5-6-2-4(3-7-5)8(9)10/h2-3H,1H3",pKaH1,-2.65,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,B85,,,"pyrimidine, 2-methylthio-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6409,O=[N+]([O-])c1cncnc1,InChI=1S/C4H3N3O2/c8-7(9)4-1-5-3-6-2-4/h1-3H,pKaH1,0.72,20,"Ho scale, aq. HCl solutions",O6,Approximate,B49,,,"pyrimidine, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HCl +perrin_supp6410,O=[N+]([O-])c1ccc(CNc2ncccn2)cc1,"InChI=1S/C11H10N4O2/c16-15(17)10-4-2-9(3-5-10)8-14-11-12-6-1-7-13-11/h1-7H,8H2,(H,12,13,14)",pKaH1,3,20,I=0.01,O5,Approximate,B95,,,"pyrimidine, 2-p-nitrobenzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6411,O=NCNc1ccncn1,"InChI=1S/C5H6N4O/c10-9-4-8-5-1-2-6-3-7-5/h1-3H,4H2,(H,6,7,8)",pKaH1,1.62,20,C=10-4m,O6,Approximate,K3,,,"pyrimidine, 4-nitrosomethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6412,CCCOc1ncccn1,"InChI=1S/C7H10N2O/c1-2-6-10-7-8-4-3-5-9-7/h3-5H,2,6H2,1H3",pKaH1,1.34,20,"Ho scale, aq. HCl solutions",O6,Approximate,B84,,,"pyrimidine, 2-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6413,C#CCNc1ncccn1,"InChI=1S/C7H7N3/c1-2-4-8-7-9-5-3-6-10-7/h1,3,5-6H,4H2,(H,8,9,10)",pKaH1,2.85,20,I=0.01,O5,Approximate,B76,,,"pyrimidine, 2-(prop-2-ynylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6414,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O,"InChI=1S/C20H27N5O11/c1-9(26)32-8-14-15(33-10(2)27)16(34-11(3)28)17(35-12(4)29)19(36-14)22-18-13(25(30)31)7-21-20(23-18)24(5)6/h7,14-17,19H,8H2,1-6H3,(H,21,22,23)/t14-,15+,16+,17-,19-/m1/s1",pKaH1,1.4,20,,O,Uncertain,P26,,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosylamino)-2-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6415,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,"InChI=1S/C20H29N5O9/c1-9(26)30-8-14-15(31-10(2)27)16(32-11(3)28)17(33-12(4)29)19(34-14)23-18-13(21)7-22-20(24-18)25(5)6/h7,14-17,19H,8,21H2,1-6H3,(H,22,23,24)/t14-,15-,16+,17-,19-/m1/s1",pKaH1,6.7,20,,O,Uncertain,P26,,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamino)-5-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6416,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,"InChI=1S/C20H27N5O11/c1-9(26)32-8-14-15(33-10(2)27)16(34-11(3)28)17(35-12(4)29)19(36-14)22-18-13(25(30)31)7-21-20(23-18)24(5)6/h7,14-17,19H,8H2,1-6H3,(H,21,22,23)/t14-,15-,16+,17-,19-/m1/s1",pKaH1,1.4,20,,O,Uncertain,P26,,,"pyrimidine, 4-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylamino)-2-dimethylamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6417,Nc1nc(N)c(N)c(N)n1,"InChI=1S/C4H8N6/c5-1-2(6)9-4(8)10-3(1)7/h5H2,(H6,6,7,8,9,10)",pKaH1,6.82,20,C=0.001M,E3bg,Uncertain,K29,,,"pyrimidine, 2,4,5,6-tetraamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6418,OC1(O)CN=CNC1,"InChI=1S/C4H8N2O2/c7-4(8)1-5-3-6-2-4/h3,7-8H,1-2H2,(H,5,6)",pKaH1,10.03,20,,E3bg,Approximate,E22,,,"pyrimidine, 1,4,5,6-tetrahydro-5,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6419,OC1CN=CNC1,"InChI=1S/C4H8N2O/c7-4-1-5-3-6-2-4/h3-4,7H,1-2H2,(H,5,6)",pKaH1,10.9,25,"I=0.005, hydrolyses with t[1/2] ~10 mins",E3dg,Uncertain,S46,,,"pyrimidine, 1,4,5,6-tetrahydro-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6420,CC1=NCC(O)CN1,"InChI=1S/C5H10N2O/c1-4-6-2-5(8)3-7-4/h5,8H,2-3H2,1H3,(H,6,7)",pKaH1,11.4,25,"I=0.005, hydrolyses with t[1/2] ~2 hours",E3dg,Uncertain,S46,,,"pyrimidine, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6421,CC(O)(C1=NCCCN1)c1ccccc1,"InChI=1S/C12H16N2O/c1-12(15,10-6-3-2-4-7-10)11-13-8-5-9-14-11/h2-4,6-7,15H,5,8-9H2,1H3,(H,13,14)",pKaH1,11.49,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 1,4,5,6-tetrahydro-2-(C-hydroxy-C-methyl)benzyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6421,CC(O)(C1=NCCCN1)c1ccccc1,"InChI=1S/C12H16N2O/c1-12(15,10-6-3-2-4-7-10)11-13-8-5-9-14-11/h2-4,6-7,15H,5,8-9H2,1H3,(H,13,14)",pKa1,12.31,25,"I=0.1(KCl), C=8x10-5 – 3x10-4M, “mixed” constants",E3bg,Uncertain,J2,,,"pyrimidine, 1,4,5,6-tetrahydro-2-(C-hydroxy-C-methyl)benzyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp6422,CNC1=NCCC(=O)N1C,"InChI=1S/C6H11N3O/c1-7-6-8-4-3-5(10)9(6)2/h3-4H2,1-2H3,(H,7,8)",pKaH1,9.48,25,C=0.01M,E3bg,Approximate,M7,,,"pyrimidine, 3,4,5,6-tetrahydro-3-methyl-2-methylamino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH1,6.72,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH2,1.31,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH2,1.72,20,In H2SO4 solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH1,7.18,5,Not stated,"O5, O6",Uncertain,O4,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6423,Nc1cc(N)nc(N)n1,"InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)",pKaH2,1.07,5,Not stated,"O5, O6",Uncertain,O4,,,"pyrimidine, 2,4,6-triamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6425,Nc1nc(N)c(Cc2ccccc2)c(N)n1,"InChI=1S/C11H13N5/c12-9-8(10(13)16-11(14)15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H6,12,13,14,15,16)",pKaH1,6.55,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6426,Nc1nc(N)c(Br)c(N)n1,"InChI=1S/C4H6BrN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)",pKaH1,5.17,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6426,Nc1nc(N)c(Br)c(N)n1,"InChI=1S/C4H6BrN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)",pKaH2,-0.3,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6427,Nc1nc(N)c(Cl)c(N)n1,"InChI=1S/C4H6ClN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)",pKaH1,5.15,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6427,Nc1nc(N)c(Cl)c(N)n1,"InChI=1S/C4H6ClN5/c5-1-2(6)9-4(8)10-3(1)7/h(H6,6,7,8,9,10)",pKaH2,-0.35,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6428,Nc1nc(N)c(-c2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H10ClN5/c11-6-3-1-5(2-4-6)7-8(12)15-10(14)16-9(7)13/h1-4H,(H6,12,13,14,15,16)",pKaH1,6.19,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-(p-chloro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6429,Nc1nc(N)c(N=Nc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H10ClN7/c11-5-1-3-6(4-2-5)17-18-7-8(12)15-10(14)16-9(7)13/h1-4H,(H6,12,13,14,15,16)",pKaH1,4.91,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-(p-chloro)phenylazo-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6430,CCc1c(N)nc(N)nc1N,"InChI=1S/C6H11N5/c1-2-3-4(7)10-6(9)11-5(3)8/h2H2,1H3,(H6,7,8,9,10,11)",pKaH1,6.84,20,pKs corrected by statistical factors,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6430,CCc1c(N)nc(N)nc1N,"InChI=1S/C6H11N5/c1-2-3-4(7)10-6(9)11-5(3)8/h2H2,1H3,(H6,7,8,9,10,11)",pKaH2,1.55,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6431,Nc1nc(N)c(NC=O)c(N)n1,"InChI=1S/C5H8N6O/c6-3-2(9-1-12)4(7)11-5(8)10-3/h1H,(H,9,12)(H6,6,7,8,10,11)",pKaH1,5.73,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-formamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6432,Nc1nc(N)c(C=O)c(N)n1,"InChI=1S/C5H7N5O/c6-3-2(1-11)4(7)10-5(8)9-3/h1H,(H6,6,7,8,9,10)",pKaH1,5.57,20,,O,Uncertain,K29,,,"pyrimidine, 2,4,6-triamino-5-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6433,Nc1nc(N)c([N+](=O)[O-])c(N)n1,"InChI=1S/C4H6N6O2/c5-2-1(10(11)12)3(6)9-4(7)8-2/h(H6,5,6,7,8,9)",pKaH1,3.22,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6434,Nc1nc(N)c(N=Nc2ccccc2)c(N)n1,"InChI=1S/C10H11N7/c11-8-7(9(12)15-10(13)14-8)17-16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)",pKaH1,4.97,20,Corrected by statistical factor,O5,Approximate,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylazo-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp6435,Nc1nc(N)c(Sc2ccccc2)c(N)n1,"InChI=1S/C10H11N5S/c11-8-7(9(12)15-10(13)14-8)16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)",pKaH1,5.66,20,In H2SO4 solutions,O5,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6435,Nc1nc(N)c(Sc2ccccc2)c(N)n1,"InChI=1S/C10H11N5S/c11-8-7(9(12)15-10(13)14-8)16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)",pKaH2,0.08,20,In HCl solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6435,Nc1nc(N)c(Sc2ccccc2)c(N)n1,"InChI=1S/C10H11N5S/c11-8-7(9(12)15-10(13)14-8)16-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)",pKaH2,0.49,20,In H2SO4 solutions,O6,Uncertain,R26,,,"pyrimidine, 2,4,6-triamino-5-phenylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6436,Oc1nc(O)c(CCN2CCOCC2)c(O)n1,"InChI=1S/C10H15N3O4/c14-8-7(9(15)12-10(16)11-8)1-2-13-3-5-17-6-4-13/h1-6H2,(H3,11,12,14,15,16)",pKaH1,~1,20,C=0.01M,E3bg,Uncertain,M14,,,"pyrimidine, 2,4,6-trihydroxy-5-(2-morpholinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6436,Oc1nc(O)c(CCN2CCOCC2)c(O)n1,"InChI=1S/C10H15N3O4/c14-8-7(9(15)12-10(16)11-8)1-2-13-3-5-17-6-4-13/h1-6H2,(H3,11,12,14,15,16)",pKa1,8.37,20,C=0.01M,E3bg,Approximate,M14,,,"pyrimidine, 2,4,6-trihydroxy-5-(2-morpholinoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp6438,Cc1nc(C)c(C)c(S(=O)(=O)O)n1,"InChI=1S/C7H10N2O3S/c1-4-5(2)8-6(3)9-7(4)13(10,11)12/h1-3H3,(H,10,11,12)",pKaH1,2.33,20,"C=x10-5M, as K+ salt, in HCl and chloroacetate buffers, I=0.01","O5, O6",Approximate,B73,,,"pyrimidine, 2,4,5-trimethyl-6-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6439,CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1,"InChI=1S/C10H13N5O4/c1-4(16)11-7-8(12-5(2)17)14-10(13-6(3)18)15-9(7)19/h1-3H3,(H,11,16)(H3,12,13,14,15,17,18,19)",pKaH1,-0.12,20,,O6,Uncertain,P35,,,"pyrimidine, 2,4,5-trisacetamido-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6439,CC(=O)Nc1nc(O)c(NC(C)=O)c(NC(C)=O)n1,"InChI=1S/C10H13N5O4/c1-4(16)11-7-8(12-5(2)17)14-10(13-6(3)18)15-9(7)19/h1-3H3,(H,11,16)(H3,12,13,14,15,17,18,19)",pKa1,7.65,20,,O5,Uncertain,P35,,,"pyrimidine, 2,4,5-trisacetamido-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp6440,CNc1ncnc(NC)c1NC,"InChI=1S/C7H13N5/c1-8-5-6(9-2)11-4-12-7(5)10-3/h4,8H,1-3H3,(H2,9,10,11,12)",pKaH1,5.96,20,,O5,Approximate,B90,,,"pyrimidine, 4,5,6-trismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6441,CN1C(=N)[Se]C(c2ccccc2)C1=O,"InChI=1S/C10H10N2OSe/c1-12-9(13)8(14-10(12)11)7-5-3-2-4-6-7/h2-6,8,11H,1H3",pKaH1,4.22,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6442,CN=C1[Se]C(c2ccccc2)C(=O)N1C,"InChI=1S/C11H12N2OSe/c1-12-11-13(2)10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3",pKaH1,3.68,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazolidine, 3-methyl-2-methylimino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6443,CN1C(=O)C(c2ccccc2)[Se]C1=Nc1ccccc1,"InChI=1S/C16H14N2OSe/c1-18-15(19)14(12-8-4-2-5-9-12)20-16(18)17-13-10-6-3-7-11-13/h2-11,14H,1H3",pKaH1,0.38,not_stated,"C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol",O6,Uncertain,G13,,,"selenazolidine, 3-methyl-4-oxo-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6444,O=C1NC(=Nc2ccccc2)[Se]C1c1ccccc1,"InChI=1S/C15H12N2OSe/c18-14-13(11-7-3-1-4-8-11)19-15(17-14)16-12-9-5-2-6-10-12/h1-10,13H,(H,16,17,18)",pKaH1,0.77,not_stated,"C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol",O6,Uncertain,G13,,,"selenazolidine, 4-oxo-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6445,NC1=NC(=O)C(c2ccccc2)[Se]1,"InChI=1S/C9H8N2OSe/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)",pKaH1,1.88,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazoline, 2-amino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6446,CN(C)C1=NC(=O)C(c2ccccc2)[Se]1,"InChI=1S/C11H12N2OSe/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3",pKaH1,1.4,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazoline, 2-dimethylamino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6447,CNC1=NC(=O)C(c2ccccc2)[Se]1,"InChI=1S/C10H10N2OSe/c1-11-10-12-9(13)8(14-10)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12,13)",pKaH1,1.71,not_stated,"C=2x10-5M, I=0.25(NaCl), 1% methanol",O5,Uncertain,G13,,,"selenazoline, 2-methylamino-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6448,O=C1N=C(NCc2ccccc2)[Se]C1c1ccccc1,"InChI=1S/C16H14N2OSe/c19-15-14(13-9-5-2-6-10-13)20-16(18-15)17-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18,19)",pKaH1,0.66,not_stated,"C=2x10-5M, in aq. H2SO4 solutions, Ho scale, 1% ethanol",O6,Uncertain,G13,,,"selenazoline, 4-oxo-5-phenyl-2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6449,O=C(O)C1CSCCO1,"InChI=1S/C5H8O3S/c6-5(7)4-3-9-2-1-8-4/h4H,1-3H2,(H,6,7)",pKaH2,8.49,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,"4-Thiamorpholine, 2-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6450,CN(C1=NCCCS1)c1ccccc1,"InChI=1S/C11H14N2S/c1-13(10-6-3-2-4-7-10)11-12-8-5-9-14-11/h2-4,6-7H,5,8-9H2,1H3",pKaH1,9.86,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Thiazine, 5,6-dihydro-2-(N-methyl)phenylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6451,c1ccc(NC2=NCCCS2)cc1,"InChI=1S/C10H12N2S/c1-2-5-9(6-3-1)12-10-11-7-4-8-13-10/h1-3,5-6H,4,7-8H2,(H,11,12)",pKaH1,8.49,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Thiazine, 5,6-dihydro-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6452,CN1CCCSC1=Nc1ccccc1,"InChI=1S/C11H14N2S/c1-13-8-5-9-14-11(13)12-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3",pKaH1,7.86,21,I=0.11,O,Uncertain,N4,,,"4H-1,3-Thiazine, 2,3,5,6-tetrahydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6453,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.518,25,C=0.005M,E3bg,Reliable,P38,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6453,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.497,30,C=0.005M,E3bg,Reliable,P38,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6453,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.55,25,C=0.005M,E3bg,Approximate,G25,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6453,c1cscn1,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,pKaH1,2.52,25,C=0.005M,E3bg,Approximate,C9,,,Thiazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6454,Nc1nccs1,"InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)",pKaH1,5.322,25,,E3bg,Reliable,P38,,,"thiazole, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6455,CC(C)(C)c1nccs1,"InChI=1S/C7H11NS/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3",pKaH1,3.15,25,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6455,CC(C)(C)c1nccs1,"InChI=1S/C7H11NS/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3",pKaH1,3,25,,E3bg,Approximate,G25,,,"thiazole, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6456,CC(C)(C)c1cscn1,"InChI=1S/C7H11NS/c1-7(2,3)6-4-9-5-8-6/h4-5H,1-3H3",pKaH1,3.056,25,,E3bg,Reliable,P38,,,"thiazole, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6456,CC(C)(C)c1cscn1,"InChI=1S/C7H11NS/c1-7(2,3)6-4-9-5-8-6/h4-5H,1-3H3",pKaH1,3.04,25,,E3bg,Approximate,G25,,,"thiazole, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6457,CC1CN=C(C(C)(C)C)S1,"InChI=1S/C8H15NS/c1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3",pKaH1,5.092,20,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6457,CC1CN=C(C(C)(C)C)S1,"InChI=1S/C8H15NS/c1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3",pKaH1,5.027,25,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6457,CC1CN=C(C(C)(C)C)S1,"InChI=1S/C8H15NS/c1-6-5-9-7(10-6)8(2,3)4/h6H,5H2,1-4H3",pKaH1,4.937,30,,E3bg,Approximate,P38,,,"thiazole, 2-t-butyl-4,5-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6458,Cc1csc(C(=O)O)n1,"InChI=1S/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)",pKaH1,1.2,25,C=0.01M,E3bg,Uncertain,H1,,,"thiazole, 2-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6458,Cc1csc(C(=O)O)n1,"InChI=1S/C5H5NO2S/c1-3-2-9-4(6-3)5(7)8/h2H,1H3,(H,7,8)",pKa1,3.18,25,C=0.01M,E3bg,Uncertain,H1,,,"thiazole, 2-carboxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6459,CCC1=NC(CC)CS1,"InChI=1S/C7H13NS/c1-3-6-5-9-7(4-2)8-6/h6H,3-5H2,1-2H3",pKaH1,5.357,25,,E3bg,Reliable,P38,,,"thiazole, 2,4-diethyl-4,5-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6460,CCC1=NCC(C)S1,"InChI=1S/C6H11NS/c1-3-6-7-4-5(2)8-6/h5H,3-4H2,1-2H3",pKaH1,5.312,20,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6460,CCC1=NCC(C)S1,"InChI=1S/C6H11NS/c1-3-6-7-4-5(2)8-6/h5H,3-4H2,1-2H3",pKaH1,5.231,25,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6460,CCC1=NCC(C)S1,"InChI=1S/C6H11NS/c1-3-6-7-4-5(2)8-6/h5H,3-4H2,1-2H3",pKaH1,5.163,30,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6461,CC1=NCC(C)S1,"InChI=1S/C5H9NS/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3",pKaH1,5.321,20,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6461,CC1=NCC(C)S1,"InChI=1S/C5H9NS/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3",pKaH1,5.256,25,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6461,CC1=NCC(C)S1,"InChI=1S/C5H9NS/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3",pKaH1,5.191,30,,E3bg,Reliable,P38,,,"thiazole, 4,5-dihydro-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6462,CC1CN=C(C(C)C)S1,"InChI=1S/C7H13NS/c1-5(2)7-8-4-6(3)9-7/h5-6H,4H2,1-3H3",pKaH1,5.222,20,,E3bg,Approximate,P38,,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6462,CC1CN=C(C(C)C)S1,"InChI=1S/C7H13NS/c1-5(2)7-8-4-6(3)9-7/h5-6H,4H2,1-3H3",pKaH1,5.164,25,,E3bg,Approximate,P38,,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6462,CC1CN=C(C(C)C)S1,"InChI=1S/C7H13NS/c1-5(2)7-8-4-6(3)9-7/h5-6H,4H2,1-3H3",pKaH1,5.087,30,,E3bg,Approximate,P38,,,"thiazole, 4,5-dihydro-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6463,Cc1csc(C)n1,"InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3",pKaH1,3.92,25,,E3bg,Approximate,P38,,,"thiazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6463,Cc1csc(C)n1,"InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3",pKaH1,3.98,25,,E3bg,Approximate,G25,,,"thiazole, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6464,Cc1cnc(C)s1,"InChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3",pKaH1,3.91,25,,E3bg,Approximate,G25,,,"thiazole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6465,Cc1ncsc1C,"InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3",pKaH1,3.73,25,,E3bg,Approximate,G25,,,"thiazole, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6466,CSc1nc(C)c(C)s1,InChI=1S/C6H9NS2/c1-4-5(2)9-6(7-4)8-3/h1-3H3,pKaH1,3.1,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 4,5-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6467,CCOC(=O)c1scnc1C,"InChI=1S/C7H9NO2S/c1-3-10-7(9)6-5(2)8-4-11-6/h4H,3H2,1-2H3",pKaH1,1.69,25,C=0.01M,E3bg,Approximate,H1,,,"thiazole, 5-ethoxycarbonyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6468,CCc1nccs1,"InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3",pKaH1,3.372,25,,E3bg,Approximate,P38,,,"thiazole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6469,CCc1cscn1,"InChI=1S/C5H7NS/c1-2-5-3-7-4-6-5/h3-4H,2H2,1H3",pKaH1,3.204,25,,E3bg,Reliable,P38,,,"thiazole, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6470,CCC1CSC(C(C)C)=N1,"InChI=1S/C8H15NS/c1-4-7-5-10-8(9-7)6(2)3/h6-7H,4-5H2,1-3H3",pKaH1,5.276,25,,E3bg,Reliable,P38,,,"thiazole, 4-ethyl-4,5-dihydro-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6471,CCC1CSC(C)=N1,"InChI=1S/C6H11NS/c1-3-6-4-8-5(2)7-6/h6H,3-4H2,1-2H3",pKaH1,5.301,25,,E3bg,Reliable,P38,,,"thiazole, 4-ethyl-4,5-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6472,CC(C)Cc1nccs1,"InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3",pKaH1,3.377,25,,E3bg,Reliable,P38,,,"thiazole, 2-isobutyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6473,CC(C)c1nccs1,"InChI=1S/C6H9NS/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3",pKaH1,3.283,25,,E3bg,Reliable,P38,,,"thiazole, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6474,Cc1nccs1,"InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3",pKaH1,3.43,25,,E3bg,Approximate,P38,,,"thiazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6474,Cc1nccs1,"InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3",pKaH1,3.4,25,,E3bg,Approximate,G25,,,"thiazole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6475,Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,3.15,25,C=0.005M,E3bg,Reliable,P38,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6475,Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,3.16,25,C=0.005M,E3bg,Approximate,G25,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6475,Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,3.07,25,C=0.01M,E3bg,Approximate,H44,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6475,Cc1cscn1,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",pKaH1,3.15,25,C=0.005M,E3bg,Approximate,C36,,,"thiazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6476,Cc1cncs1,"InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3",pKaH1,3.115,25,C=0.005M,E3bg,Reliable,P38,,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6476,Cc1cncs1,"InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3",pKaH1,3.03,25,C=0.005M,E3bg,Approximate,G25,,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6476,Cc1cncs1,"InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3",pKaH1,3.1,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6477,CSc1nc(C)cs1,"InChI=1S/C5H7NS2/c1-4-3-8-5(6-4)7-2/h3H,1-2H3",pKaH1,2.5,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6478,CSc1ncc(C)s1,"InChI=1S/C5H7NS2/c1-4-3-6-5(7-2)8-4/h3H,1-2H3",pKaH1,2.55,25,C=0.005M,E3bg,Approximate,C9,,,"thiazole, 5-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6479,CSc1nccs1,"InChI=1S/C4H5NS2/c1-6-4-5-2-3-7-4/h2-3H,1H3",pKaH1,1.92,25,C=0.005M,E3bg,Uncertain,C9,,,"thiazole, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6480,CC(C)(C)Cc1nccs1,"InChI=1S/C8H13NS/c1-8(2,3)6-7-9-4-5-10-7/h4-5H,6H2,1-3H3",pKaH1,3.37,25,,E3bg,Approximate,P38,,,"thiazole, 2-neopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6481,CCCc1nccs1,"InChI=1S/C6H9NS/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3",pKaH1,3.353,25,,E3bg,Reliable,P38,,,"thiazole, 2-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6482,c1ccc(-c2nccs2)nc1,InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,pKaH1,2.17,25,"I=0.01, C=0.003M, concentration constant",E3bg,Approximate,E11,,,"thiazole, 2-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6483,c1ccc(-c2cscn2)nc1,InChI=1S/C8H6N2S/c1-2-4-9-7(3-1)8-5-11-6-10-8/h1-6H,pKaH1,4.105,25,"I=0.01, C=0.003M, concentration constant",E3bg,Approximate,E11,,,"thiazole, 4-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6484,Cc1nc(C)c(C)s1,InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3,pKaH1,4.55,25,,E3bg,Approximate,G25,,,"thiazole, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6485,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKaH1,1.68,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6485,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKa1,6.41,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6485,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKaH1,1.65,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6485,O=C(O)C1CSCN1,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",pKa1,6.08,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6486,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKaH1,1.59,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6486,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKa1,6.34,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6486,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKaH1,1.58,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6486,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKa1,5.98,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-carboxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6487,CN1C(=N)SC(c2ccccc2)C1=O,"InChI=1S/C10H10N2OS/c1-12-9(13)8(14-10(12)11)7-5-3-2-4-6-7/h2-6,8,11H,1H3",pKaH1,4.07,21,I=0.25,O,Uncertain,N4,,,"thiazolidine, 2-imino-3-methyl-4-oxo-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6488,COC(=O)C1CSCN1,"InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3",pKaH1,4.29,5,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6488,COC(=O)C1CSCN1,"InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3",pKaH1,3.84,25,Insufficient details,,Uncertain,W24,,,"thiazolidine, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6489,CN1CCSC1=Nc1ccccc1,"InChI=1S/C10H12N2S/c1-12-7-8-13-10(12)11-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3",pKaH1,6.84,21,I=0.11,O,Uncertain,N4,,,"thiazolidine, 3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6497,Nc1nc(-c2ccccc2)no1,"InChI=1S/C8H7N3O/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)",pKaH1,-0.25,not_stated,"C=5x10-5M, aq. HCl solutions",O6,Uncertain,N5,,,"1,2,4-Oxadiazole, 5-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6498,Cn1c(-c2ccccc2)noc1=N,"InChI=1S/C9H9N3O/c1-12-8(11-13-9(12)10)7-5-3-2-4-6-7/h2-6,10H,1H3",pKaH1,5.95,not_stated,"C=7x10-5M, I not stated",O5,Uncertain,N5,,,"1,2,4-Oxadiazole, 4,5-dihydro-5-imino-4-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6499,CN=c1onc(-c2ccccc2)n1C,"InChI=1S/C10H11N3O/c1-11-10-13(2)9(12-14-10)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,6.43,not_stated,"C=7x10-5M, I not stated",O5,Uncertain,N5,,,"1,2,4-Oxadiazole, 4,5-dihydro-4-methyl-5-methylimino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6500,CN(C)c1nc(-c2ccccc2)no1,"InChI=1S/C10H11N3O/c1-13(2)10-11-9(12-14-10)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,-0.25,not_stated,"C=3x10-5M, aq. HCl solutions",O6,Uncertain,N5,,,"1,2,4-Oxadiazole, 5-dimethylamino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6501,CNc1nc(-c2ccccc2)no1,"InChI=1S/C9H9N3O/c1-10-9-11-8(12-13-9)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,12)",pKaH1,-0.21,not_stated,"C=5x10-5m, aq. HCl solutions",O6,Uncertain,N5,,,"1,2,4-Oxadiazole, 5-methylamino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6502,Cn1ncoc1=Nc1ccccc1,"InChI=1S/C9H9N3O/c1-12-9(13-7-10-12)11-8-5-3-2-4-6-8/h2-7H,1H3",pKaH1,4.12,20,C=10-4M. 1% methanol,O,Uncertain,G12,,,"1,3,4-Oxadiazole, 2,3-dihydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6503,Cn1nc(-c2ccccc2)oc1=Nc1ccccc1,"InChI=1S/C15H13N3O/c1-18-15(16-13-10-6-3-7-11-13)19-14(17-18)12-8-4-2-5-9-12/h2-11H,1H3",pKaH1,4.08,20,C=5x10-5M,O,Uncertain,N6,,,"1,3,4-Oxadiazole, 2,3-dihydro-3-methyl-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6504,c1ccc(Nc2nnco2)cc1,"InChI=1S/C8H7N3O/c1-2-4-7(5-3-1)10-8-11-9-6-12-8/h1-6H,(H,10,11)",pKaH1,0.63,20,"C=10-4M, 1% methanol",O,Uncertain,G12,,,"1,3,4-Oxadiazole, 2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6505,c1ccc(CNc2nnco2)cc1,"InChI=1S/C9H9N3O/c1-2-4-8(5-3-1)6-10-9-12-11-7-13-9/h1-5,7H,6H2,(H,10,12)",pKaH1,1.26,20,"C=10-4M, 1% methanol",O,Uncertain,G12,,,"1,3,4-Oxadiazole, 2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6506,c1ccc(Nc2nnc(-c3ccccc3)o2)cc1,"InChI=1S/C14H11N3O/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)",pKaH1,1,20,"C=10-5M, 1% methanol",O,Uncertain,N6,,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6506,c1ccc(Nc2nnc(-c3ccccc3)o2)cc1,"InChI=1S/C14H11N3O/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)",pKa1,11.9,20,"C=10-5M, 1% methanol",O,Uncertain,N6,,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% methanol +perrin_supp6507,c1ccc(CNc2nnc(-c3ccccc3)o2)cc1,"InChI=1S/C15H13N3O/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pKaH1,1.33,20,C=10-5M,O,Uncertain,N6,,,"1,3,4-Oxadiazole, 5-phenyl-2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6508,CCN(CC)c1nnc(-c2ccccc2)s1,"InChI=1S/C12H15N3S/c1-3-15(4-2)12-14-13-11(16-12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,3.1,,"C=5x10-5M, in acetate buffers",O5,Uncertain,T10,,,"1,3,4-Thiadiazole, 2-diethylamino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6509,Cn1nc(S)sc1=O,"InChI=1S/C3H4N2OS2/c1-5-3(6)8-2(7)4-5/h1H3,(H,4,7)",pKaH1,-5.3,,"Ho scale, aq.H2SO4 solutions; other pK values at -1.40",O6,Uncertain,S52,,,"1,3,4-Thiadiazole, 4,5-dihydro-2-mercapto-4-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,aq.H2SO4 +perrin_supp6510,O=c1sc(S)nn1-c1ccccc1,"InChI=1S/C8H6N2OS2/c11-8-10(9-7(12)13-8)6-4-2-1-3-5-6/h1-5H,(H,9,12)",pKaH1,-6.5,,Ho scale; aq. H2SO4 solutions; other pK value at -1.59,O6,Uncertain,S52,,,"1,3,4-Thiadiazole, 4,5-dihydro-2-mercapto-5-oxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6511,Cn1ncsc1=Nc1ccccc1,"InChI=1S/C9H9N3S/c1-12-9(13-7-10-12)11-8-5-3-2-4-6-8/h2-7H,1H3",pKaH1,4.56,22,"C=10-4M, 1% methanol, I=0.25(NaCl)",O,Uncertain,M11,,,"1,3,4-Thiadiazole, 2,3-dihydro-3-methyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6512,Cn1nc(-c2ccccc2)sc1=Nc1ccccc1,"InChI=1S/C15H13N3S/c1-18-15(16-13-10-6-3-7-11-13)19-14(17-18)12-8-4-2-5-9-12/h2-11H,1H3",pKaH1,4.14,20,C=10-5,O,Uncertain,M10,,,"1,3,4-Thiadiazole, 2,3-dihydro-3-methyl-5-phenyl-2-phenylimino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6513,Sc1nnc(S)s1,"InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)",pKaH1,-5.4,,"Ho scale, aq. H2SO4 solutions; other pK values at -1.36, 7.53",O6,Uncertain,S52,,,"1,3,4-Thiadiazole, 2,5-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6514,c1ccc(Nc2nncs2)cc1,"InChI=1S/C8H7N3S/c1-2-4-7(5-3-1)10-8-11-9-6-12-8/h1-6H,(H,10,11)",pKaH1,1.76,22,"C=5x10-5M, 1% methanol, I=0.25(NaCl)",O,Uncertain,M11,,,"1,3,4-Thiadiazole, 2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6515,c1ccc(CNc2nncs2)cc1,"InChI=1S/C9H9N3S/c1-2-4-8(5-3-1)6-10-9-12-11-7-13-9/h1-5,7H,6H2,(H,10,12)",pKaH1,2.24,22,"C=10-4M, 1% methanol, I=0.25(NaCl)",O,Uncertain,M11,,,"1,3,4-Thiadiazole, 2-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6516,c1ccc(Nc2nnc(-c3ccccc3)s2)cc1,"InChI=1S/C14H11N3S/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)",pKaH1,1.79,20,"C=10-5M, 1% methanol",O,Uncertain,M10,,,"1,3,4-Thiadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,1% methanol +perrin_supp6516,c1ccc(Nc2nnc(-c3ccccc3)s2)cc1,"InChI=1S/C14H11N3S/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)",pKa1,12.76,20,"C=10-5M, 1% methanol",O,Uncertain,M10,,,"1,3,4-Thiadiazole, 5-phenyl-2-phenylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,1% methanol +perrin_supp6517,c1ccc(CNc2nnc(-c3ccccc3)s2)cc1,"InChI=1S/C15H13N3S/c1-3-7-12(8-4-1)11-16-15-18-17-14(19-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pKaH1,2.1,20,C=2x10-5M,O,Uncertain,M10,,,"1,3,4-Thiadiazole, 2-phenyl-5-phenylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6518,Nc1nccnn1,"InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)",pKaH1,4.1,not_stated,,O5,Uncertain,H39,,,"1,2,4-Triazine, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6519,Cc1nnc(N)nc1C,"InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)",pKaH1,3.7,not_stated,,O5,Uncertain,H39,,,"1,2,4-Triazine, 3-amino-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6520,NNc1nc(=O)c(Cc2ccccc2)n[nH]1,"InChI=1S/C10H11N5O/c11-13-10-12-9(16)8(14-15-10)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H2,12,13,15,16)",pKaH1,2.82,25,C=10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 6-benzyl-3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6520,NNc1nc(=O)c(Cc2ccccc2)n[nH]1,"InChI=1S/C10H11N5O/c11-13-10-12-9(16)8(14-15-10)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H2,12,13,15,16)",pKa1,8.8,25,C=10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 6-benzyl-3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6521,Nc1nnc(Cc2ccc(Cl)cc2)c(N)n1,"InChI=1S/C10H10ClN5/c11-7-3-1-6(2-4-7)5-8-9(12)14-10(13)16-15-8/h1-4H,5H2,(H4,12,13,14,16)",pKaH1,6.47,20,,O5,Approximate,R25,,,"1,2,4-Triazine, 3,5-diamino-6-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6522,Nc1nnc(-c2ccc(Cl)cc2)c(N)n1,"InChI=1S/C9H8ClN5/c10-6-3-1-5(2-4-6)7-8(11)13-9(12)15-14-7/h1-4H,(H4,11,12,13,15)",pKaH1,6.07,20,,O5,Approximate,R25,,,"1,2,4-Triazine, 3,5-diamino-6-(p-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6523,Cc1n[nH]c(NN)nc1=O,"InChI=1S/C4H7N5O/c1-2-3(10)6-4(7-5)9-8-2/h5H2,1H3,(H2,6,7,9,10)",pKaH1,2.81,25,C=10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6523,Cc1n[nH]c(NN)nc1=O,"InChI=1S/C4H7N5O/c1-2-3(10)6-4(7-5)9-8-2/h5H2,1H3,(H2,6,7,9,10)",pKa1,8.94,25,C=10-2M,E3bg,Approximate,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), +perrin_supp6524,NNc1nc(=O)cn[nH]1,"InChI=1S/C3H5N5O/c4-7-3-6-2(9)1-5-8-3/h1H,4H2,(H2,6,7,8,9)",pKaH1,2.73,25,C=1.5x10-2M,E3bg,Uncertain,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6524,NNc1nc(=O)cn[nH]1,"InChI=1S/C3H5N5O/c4-7-3-6-2(9)1-5-8-3/h1H,4H2,(H2,6,7,8,9)",pKa1,8.4,25,C=1.5x10-2M,E3bg,Approximate,K5,,,"1,2,4-Triazine, 3-hydrazino-2,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6525,Nc1ncncn1,"InChI=1S/C3H4N4/c4-3-6-1-5-2-7-3/h1-2H,(H2,4,5,6,7)",pKaH1,2.9,not_stated,In aq. HCl solutions,O6,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6526,Nc1nc(O)nc(O)n1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKaH1,1.8,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6526,Nc1nc(O)nc(O)n1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa1,6.9,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6526,Nc1nc(O)nc(O)n1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa2,13.5,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6527,Nc1nc(S)nc(S)n1,"InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKaH1,3.6,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6527,Nc1nc(S)nc(S)n1,"InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa1,8.2,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6528,Cc1nc(N)nc(O)n1,"InChI=1S/C4H6N4O/c1-2-6-3(5)8-4(9)7-2/h1H3,(H3,5,6,7,8,9)",pKaH1,3.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6528,Cc1nc(N)nc(O)n1,"InChI=1S/C4H6N4O/c1-2-6-3(5)8-4(9)7-2/h1H3,(H3,5,6,7,8,9)",pKa1,9.2,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6529,Nc1nc(O)nc(-c2ccccc2)n1,"InChI=1S/C9H8N4O/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)",pKaH1,3,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6529,Nc1nc(O)nc(-c2ccccc2)n1,"InChI=1S/C9H8N4O/c10-8-11-7(12-9(14)13-8)6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14)",pKa1,8.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2-amino-4-hydroxy-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6530,CCN(CC)c1nc(OC)nc(N(CC)CC)n1,"InChI=1S/C12H23N5O/c1-6-16(7-2)10-13-11(17(8-3)9-4)15-12(14-10)18-5/h6-9H2,1-5H3",pKaH1,4.76,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(diethylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6531,CCNc1nc(NCC)nc(OC)n1,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)",pKaH1,4.15,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(ethylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6532,COc1nc(NC(C)C)nc(NC(C)C)n1,"InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",pKaH1,4.28,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(isopropylamino)-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6533,CSc1nc(NC(C)C)nc(NC(C)C)n1,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",pKaH1,4.05,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2,4-bis(isopropylamino)-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6534,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",pKaH1,1.85,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-chloro-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6535,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,"InChI=1S/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)",pKaH1,1.85,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-chloro-4-diethylamino-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6536,Nc1ncnc(N)n1,"InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)",pKaH1,3.91,20,"Authors suggest that the value of 5.88 reported by J.R. Dudley, J. Am. Chem. Soc., 73, 3007 (1951) is typographical error",O5,Approximate,R25,,,"1,3,5-Triazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6537,Nc1nc(N)nc(CC(=O)O)n1,"InChI=1S/C5H7N5O2/c6-4-8-2(1-3(11)12)9-5(7)10-4/h1H2,(H,11,12)(H4,6,7,8,9,10)",pKaH1,4.4,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6538,Nc1nc(N)nc(Cc2ccc(Cl)cc2)n1,"InChI=1S/C10H10ClN5/c11-7-3-1-6(2-4-7)5-8-14-9(12)16-10(13)15-8/h1-4H,5H2,(H4,12,13,14,15,16)",pKaH1,3.97,20,,O5,Approximate,R25,,,"1,3,5-Triazine, 2,4-diamino-6-(p-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6539,N#CNc1nc(N)nc(N)n1,"InChI=1S/C4H5N7/c5-1-8-4-10-2(6)9-3(7)11-4/h(H5,6,7,8,9,10,11)",pKaH1,6.7,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-cyanoamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6539,N#CNc1nc(N)nc(N)n1,"InChI=1S/C4H5N7/c5-1-8-4-10-2(6)9-3(7)11-4/h(H5,6,7,8,9,10,11)",pKaH2,1.1,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-cyanoamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6540,Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1,"InChI=1S/C6H9N11/c7-1-11-2(8)14-5(13-1)17-6-15-3(9)12-4(10)16-6/h(H9,7,8,9,10,11,12,13,14,15,16,17)",pKaH1,1.9,not_stated,In aq. HCl solutions,O6,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-[6'-(2',4'-diamino-1,3',5'-triazinyl]amino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp6541,Nc1nc(N)nc(CO)n1,"InChI=1S/C4H7N5O/c5-3-7-2(1-10)8-4(6)9-3/h10H,1H2,(H4,5,6,7,8,9)",pKaH1,4.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6542,Nc1nc(N)nc(O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKaH2,~-2,not_stated,,"O5, O6",Very uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6542,Nc1nc(N)nc(O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKaH1,4.5,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6542,Nc1nc(N)nc(O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKa1,9.4,not_stated,,"O5, O6",Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6543,Nc1nc(N)nc(S)n1,"InChI=1S/C3H5N5S/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKaH1,3.6,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6543,Nc1nc(N)nc(S)n1,"InChI=1S/C3H5N5S/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKa1,8.2,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6544,Cc1nc(N)nc(N)n1,"InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)",pKaH1,4.6,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6545,CNc1nc(N)nc(N)n1,"InChI=1S/C4H8N6/c1-7-4-9-2(5)8-3(6)10-4/h1H3,(H5,5,6,7,8,9,10)",pKaH1,5.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6546,Nc1nc(N)nc(Oc2ccccc2)n1,"InChI=1S/C9H9N5O/c10-7-12-8(11)14-9(13-7)15-6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)",pKaH1,2.8,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6547,CCCOc1nc(N)nc(N)n1,"InChI=1S/C6H11N5O/c1-2-3-12-6-10-4(7)9-5(8)11-6/h2-3H2,1H3,(H4,7,8,9,10,11)",pKaH1,3.7,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-propoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6548,N#CSc1nc(N)nc(N)n1,"InChI=1S/C4H4N6S/c5-1-11-4-9-2(6)8-3(7)10-4/h(H4,6,7,8,9,10)",pKaH1,3.1,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6548,N#CSc1nc(N)nc(N)n1,"InChI=1S/C4H4N6S/c5-1-11-4-9-2(6)8-3(7)10-4/h(H4,6,7,8,9,10)",pKa1,8.5,not_stated,,O5,Uncertain,H39,,,"1,3,5-Triazine, 2,4-diamino-6-thiocyanato-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6549,CCNc1nc(OC)nc(N(CC)CC)n1,"InChI=1S/C10H19N5O/c1-5-11-8-12-9(15(6-2)7-3)14-10(13-8)16-4/h5-7H2,1-4H3,(H,11,12,13,14)",pKaH1,4.51,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-ethylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6550,CCN(CC)c1nc(O)nc(NC(C)C)n1,"InChI=1S/C10H19N5O/c1-5-15(6-2)9-12-8(11-7(3)4)13-10(16)14-9/h7H,5-6H2,1-4H3,(H2,11,12,13,14,16)",pKaH1,5.32,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-hydroxy-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6550,CCN(CC)c1nc(O)nc(NC(C)C)n1,"InChI=1S/C10H19N5O/c1-5-15(6-2)9-12-8(11-7(3)4)13-10(16)14-9/h7H,5-6H2,1-4H3,(H2,11,12,13,14,16)",pKa1,~11,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-hydroxy-6-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6551,CCN(CC)c1nc(NC(C)C)nc(OC)n1,"InChI=1S/C11H21N5O/c1-6-16(7-2)10-13-9(12-8(3)4)14-11(15-10)17-5/h8H,6-7H2,1-5H3,(H,12,13,14,15)",pKaH1,4.54,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-isopropylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6552,CCN(CC)c1nc(NC(C)C)nc(SC)n1,"InChI=1S/C11H21N5S/c1-6-16(7-2)10-13-9(12-8(3)4)14-11(15-10)17-5/h8H,6-7H2,1-5H3,(H,12,13,14,15)",pKaH1,4.43,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-diethylamino-4-isopropylamino-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6553,CCNc1nc(NC(C)C)nc(OC)n1,"InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",pKaH1,4.2,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-ethylamino-4-isopropylamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6554,CC(C)Nc1nc(O)nc(NC(C)C)n1,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",pKaH1,5.2,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-hydroxy-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6554,CC(C)Nc1nc(O)nc(NC(C)C)n1,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",pKa1,~11,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-hydroxy-4,6-bis(isopropylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6555,CNc1nc(NC(C)C)nc(OC)n1,"InChI=1S/C8H15N5O/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)",pKaH1,4.15,not_stated,,O5,Uncertain,W4,,,"1,3,5-Triazine, 2-isopropylamino-4-methoxy-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6556,c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1,InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H,pKaH1,3.1,25,"C=0.003M, I=0.1(KCl), “mixed” constant",E3bg,Approximate,B106,,,"1,3,5-Triazine, 2,4,6-tri(2'-pyridyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6557,CC(=O)NCc1nnn(Cc2ccccc2)c1N,"InChI=1S/C12H15N5O/c1-9(18)14-7-11-12(13)17(16-15-11)8-10-5-3-2-4-6-10/h2-6H,7-8,13H2,1H3,(H,14,18)",pKaH1,1,20,"C=4x10-5M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 5-acetamidomethyl-4-amino-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6558,NCc1nnn(Cc2ccccc2)c1N,"InChI=1S/C10H13N5/c11-6-9-10(12)15(14-13-9)7-8-4-2-1-3-5-8/h1-5H,6-7,11-12H2",pKaH1,8.85,20,C=0.005M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6558,NCc1nnn(Cc2ccccc2)c1N,"InChI=1S/C10H13N5/c11-6-9-10(12)15(14-13-9)7-8-4-2-1-3-5-8/h1-5H,6-7,11-12H2",pKaH2,-0.45,20,"C=4x10-5M, in aq. HCl solutions",O6,Uncertain,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6559,Cn1nnc(N)c1CN,"InChI=1S/C4H9N5/c1-9-3(2-5)4(6)7-8-9/h2,5-6H2,1H3",pKaH1,7.65,20,C=0.01M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6559,Cn1nnc(N)c1CN,"InChI=1S/C4H9N5/c1-9-3(2-5)4(6)7-8-9/h2,5-6H2,1H3",pKaH2,1,20,"C=10-4M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 4-amino-5-aminomethyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6560,Nc1cnnn1Cc1ccccc1,"InChI=1S/C9H10N4/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7,10H2",pKaH1,1.78,20,"C=6x10-5M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 4-amino-3-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6561,NC(=O)c1[nH]nnc1N,"InChI=1S/C3H5N5O/c4-2-1(3(5)9)6-8-7-2/h(H2,5,9)(H3,4,6,7,8)",pKaH1,-0.23,20,C=0.002M,O6,Uncertain,A23,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6561,NC(=O)c1[nH]nnc1N,"InChI=1S/C3H5N5O/c4-2-1(3(5)9)6-8-7-2/h(H2,5,9)(H3,4,6,7,8)",pKa1,7.81,20,C=0.002M,E3bg,Approximate,A23,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6562,Cn1nnc(N)c1C(N)=O,"InChI=1S/C4H7N5O/c1-9-2(4(6)10)3(5)7-8-9/h5H2,1H3,(H2,6,10)",pKaH1,0.69,20,,O6,Approximate,A23,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6563,Cn1nc(N)c(C(N)=O)n1,"InChI=1S/C4H7N5O/c1-9-7-2(4(6)10)3(5)8-9/h1H3,(H2,5,8)(H2,6,10)",pKaH1,0.1,20,,O6,Approximate,A7,,,"1,2,3-Triazole, 4-amino-5-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6564,Cn1nc(N)c(C(=O)O)n1,"InChI=1S/C4H6N4O2/c1-8-6-2(4(9)10)3(5)7-8/h1H3,(H2,5,7)(H,9,10)",pKaH1,-0.28,20,,O6,Uncertain,A7,,,"1,2,3-Triazole, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6564,Cn1nc(N)c(C(=O)O)n1,"InChI=1S/C4H6N4O2/c1-8-6-2(4(9)10)3(5)7-8/h1H3,(H2,5,7)(H,9,10)",pKa1,3.81,20,,O5,Approximate,A7,,,"1,2,3-Triazole, 4-amino-5-carboxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6565,Cn1nc(N)c(C#N)n1,"InChI=1S/C4H5N5/c1-9-7-3(2-5)4(6)8-9/h1H3,(H2,6,8)",pKaH1,-1.35,20,"C=7x10-5M, in aq. HCl solutions",O6,Uncertain,A11,,,"1,2,3-Triazole, 4-amino-5-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6566,CSC(=N)c1nnn(C)c1N,"InChI=1S/C5H9N5S/c1-10-4(6)3(8-9-10)5(7)11-2/h7H,6H2,1-2H3",pKaH1,5.47,20,C=0.005M,E3bg,Approximate,A9,,,"1,2,3-Triazole, 4-amino-5-C-imino-C-(methylthio)methyl-3-methyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp6567,Cn1nncc1N,"InChI=1S/C3H6N4/c1-7-3(4)2-5-6-7/h2H,4H2,1H3",pKaH1,2.27,20,"C=10-4M, in HCl and chloroacetic acid buffers",O5,Approximate,A9,,,"1,2,3-Triazole, 4-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6568,Cn1cc(Br)nn1,"InChI=1S/C3H4BrN3/c1-7-2-3(4)5-6-7/h2H,1H3",pKaH1,-1.67,20,"C=10-4M, aq. H2SO4 solutions, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 4-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6569,Cn1nncc1Br,"InChI=1S/C3H4BrN3/c1-7-3(4)2-5-6-7/h2H,1H3",pKaH1,-0.47,20,"C=10-4M, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6570,CN(C)C=Nc1nnn(C)c1C#N,"InChI=1S/C7H10N6/c1-12(2)5-9-7-6(4-8)13(3)11-10-7/h5H,1-3H3",pKaH1,3.51,20,C=0.01M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6571,CN(C)C=Nc1nn(C)nc1C#N,"InChI=1S/C7H10N6/c1-12(2)5-9-7-6(4-8)10-13(3)11-7/h5H,1-3H3",pKaH1,3.68,20,C=0.01M,E3bg,Approximate,A11,,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6572,CN(C)C=Nc1c(C#N)nnn1C,"InChI=1S/C7H10N6/c1-12(2)5-9-7-6(4-8)10-11-13(7)3/h5H,1-3H3",pKaH1,0.59,20,"C=4x10-5M, in aq. HCl solutions",O6,Approximate,A11,,,"1,2,3-Triazole, 5-cyano-4-dimethylaminomethyleneamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6573,CCOC(=O)C(C#N)=Cc1cc(NC=N)nnn1,"InChI=1S/C10H10N6O2/c1-2-18-10(17)7(5-11)3-8-4-9(13-6-12)15-16-14-8/h3-4,6H,2H2,1H3,(H2,12,13,14,15)",pKaH1,2.28,20,"C=3x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,P15,,,"1,2,3-Triazole, 4-(2-cyano-2-ethoxycarbonyl)ethenyl-5-formamidino-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp6574,O=Cc1c[nH]nn1,"InChI=1S/C3H3N3O/c7-2-3-1-4-6-5-3/h1-2H,(H,4,5,6)",pKaH1,-0.1,20,"C=10-4M, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6574,O=Cc1c[nH]nn1,"InChI=1S/C3H3N3O/c7-2-3-1-4-6-5-3/h1-2H,(H,4,5,6)",pKa1,6.63,20,"C=10-4M, I=0.01",O5,Approximate,B18,,,"1,2,3-Triazole, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6575,Cn1cc(C=O)nn1,"InChI=1S/C4H5N3O/c1-7-2-4(3-8)5-6-7/h2-3H,1H3",pKaH1,-0.59,20,"C=10-4M, Ho scale",O6,Uncertain,B18,,,"1,2,3-Triazole, 4-formyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6576,CNC(=N)Nc1nn(C)nc1C(=O)NC,"InChI=1S/C7H13N7O/c1-9-6(15)4-5(11-7(8)10-2)13-14(3)12-4/h1-3H3,(H,9,15)(H3,8,10,11,13)",pKaH1,7.97,20,"C=3x10-5M, I=0.01",O5,Approximate,T3,,,"1,2,3-Triazole, 2-methyl-4-methylcarbamoyl-5-(3-methylguanidino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKaH1,2.27,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKa1,10.26,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKaH1,2.45,not_stated,C=0.01M,"E, g",Uncertain,H22,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKa1,10.04,not_stated,C=0.01M,"E, g",Uncertain,H22,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp6577,c1nc[nH]n1,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",pKb1,11.02,,C=0.01M,,,B2,,,"1,2,4-Triazole","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, +perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKaH1,4.04,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKa1,11.08,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKaH1,4.17,,C=0.01M,,,G2,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKa1,11.25,,C=0.01M,,,G2,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp6578,Nc1nc[nH]n1,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",pKb1,9.5,,C=0.01M,,,B2,,,"1,2,4-Triazole, 3-amino-",['manual_inconsistent'],1,,perrin_supp,,B,, +perrin_supp6579,Nn1cnnc1,"InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2",pKb,10.77,,,,,B2,,,"1,2,4-Triazole, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6580,Nc1nc(-c2n[nH]c(N)n2)n[nH]1,"InChI=1S/C4H6N8/c5-3-7-1(9-11-3)2-8-4(6)12-10-2/h(H3,5,7,9,11)(H3,6,8,10,12)",pKb,10.06,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6581,Nc1nc(CCc2n[nH]c(N)n2)n[nH]1,"InChI=1S/C6H10N8/c7-5-9-3(11-13-5)1-2-4-10-6(8)14-12-4/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14)",pKb1,9.14,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6581,Nc1nc(CCc2n[nH]c(N)n2)n[nH]1,"InChI=1S/C6H10N8/c7-5-9-3(11-13-5)1-2-4-10-6(8)14-12-4/h1-2H2,(H3,7,9,11,13)(H3,8,10,12,14)",pKb2,10.3,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6582,Nc1nc(Cc2n[nH]c(N)n2)n[nH]1,"InChI=1S/C5H8N8/c6-4-8-2(10-12-4)1-3-9-5(7)13-11-3/h1H2,(H3,6,8,10,12)(H3,7,9,11,13)",pKb1,9.95,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6582,Nc1nc(Cc2n[nH]c(N)n2)n[nH]1,"InChI=1S/C5H8N8/c6-4-8-2(10-12-4)1-3-9-5(7)13-11-3/h1H2,(H3,6,8,10,12)(H3,7,9,11,13)",pKb2,10.7,,,,,B2,,,"1,2,4-Triazole, 5-amino-3-[3'-(5-amino-1,2,4-triazolyl)]methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6583,CCc1nnc(CC)n1N,"InChI=1S/C6H12N4/c1-3-5-8-9-6(4-2)10(5)7/h3-4,7H2,1-2H3",pKb,9.87,,,,,B2,,,"1,2,4-Triazole, 4-amino-3,5-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6584,Cc1nnc(C)n1N,"InChI=1S/C4H8N4/c1-3-6-7-4(2)8(3)5/h5H2,1-2H3",pKb,10.34,,,,,B2,,,"1,2,4-Triazole, 4-amino-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6585,CCCc1nnc(CCC)n1N,"InChI=1S/C8H16N4/c1-3-5-7-10-11-8(6-4-2)12(7)9/h3-6,9H2,1-2H3",pKb,9.7,,,,,B2,,,"1,2,4-Triazole, 4-amino-3,5-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6586,Cc1nc(N)n[nH]1,"InChI=1S/C3H6N4/c1-2-5-3(4)7-6-2/h1H3,(H3,4,5,6,7)",pKb,9.32,,,,,B2,,,"1,2,4-Triazole, 3-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6587,Cn1ncnc1N,"InChI=1S/C3H6N4/c1-7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)",pKaH1,4.29,20,C=0.01M,E3bg,Approximate,B18,,,"1,2,4-Triazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6587,Cn1ncnc1N,"InChI=1S/C3H6N4/c1-7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)",pKb,9.8,,C=0.01M,,,B81,,,"1,2,4-Triazole, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6588,Cn1cnnc1N,"InChI=1S/C3H6N4/c1-7-2-5-6-3(7)4/h2H,1H3,(H2,4,6)",pKaH1,5.38,20,"C=0.002M, I=0.01",O5,Approximate,B18,,,"1,2,4-Triazole, 5-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6589,Nc1n[nH]c(-c2ccccc2)n1,"InChI=1S/C8H8N4/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)",pKb,10.07,,,,,B2,,,"1,2,4-Triazole, 3-amino-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6590,Nc1n[nH]c(N)n1,"InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)",pKaH1,4.43,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6590,Nc1n[nH]c(N)n1,"InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)",pKa1,12.12,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6591,CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C9H16N6O4/c1-4-7-11-12-8(5-2)13(7)10-6-9(3,14(16)17)15(18)19/h10H,4-6H2,1-3H3",pKb,10.43,,titration of hydrochloride,,,B2,,,"1,2,4-Triazole, 3,5-diethyl-4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6591,CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C9H16N6O4/c1-4-7-11-12-8(5-2)13(7)10-6-9(3,14(16)17)15(18)19/h10H,4-6H2,1-3H3",pKb,10.7,,titration of hydrochloride,,,B2,,,"1,2,4-Triazole, 3,5-diethyl-4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6592,Cc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H12N6O4/c1-5-9-10-6(2)11(5)8-4-7(3,12(14)15)13(16)17/h8H,4H2,1-3H3",pKb,10.4,,,,,B2,,,"1,2,4-Triazole, 3,5-dimethyl-4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6593,CC(CNn1cnnc1)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N6O4/c1-5(10(12)13,11(14)15)2-8-9-3-6-7-4-9/h3-4,8H,2H2,1H3",pKb,10.78,,,,,B2,,,"1,2,4-Triazole, 4-(2,2-dinitro)propylamino-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6594,CCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C11H20N6O4/c1-4-6-9-13-14-10(7-5-2)15(9)12-8-11(3,16(18)19)17(20)21/h12H,4-8H2,1-3H3",pKb,10.15,,,,,B2,,,"1,2,4-Triazole, 4-(2,2-dinitro)propylamino-3,5-dipropyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp6595,CCc1nc[nH]n1,"InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)",pKaH1,3.2,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6595,CCc1nc[nH]n1,"InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)",pKa1,10.69,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6596,Cn1cncn1,"InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3",pKb,10.8,,,,,B2,,,"1,2,4-Triazole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6597,Cc1nc[nH]n1,"InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)",pKaH1,3.28,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6597,Cc1nc[nH]n1,"InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)",pKa1,10.73,20,C=0.01M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6597,Cc1nc[nH]n1,"InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)",pKb,10.32,,C=0.01M,,,B2,,,"1,2,4-Triazole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6598,Cn1cnnc1,"InChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3",pKb,10.6,,,,,B2,,,"1,2,4-Triazole, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6599,c1ccc(-c2nc[nH]n2)cc1,"InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-9-6-10-11-8/h1-6H,(H,9,10,11)",pKaH1,2.05,20,C=0.005M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6599,c1ccc(-c2nc[nH]n2)cc1,"InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-9-6-10-11-8/h1-6H,(H,9,10,11)",pKa1,9.59,20,C=0.005M,E3bg,Approximate,K41,,,"1,2,4-Triazole, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6600,Cn1nnnc1N1CCCCC1,"InChI=1S/C7H13N5/c1-11-7(8-9-10-11)12-5-3-2-4-6-12/h2-6H2,1H3",pKaH1,0,20,"C=3x10-5M, Ho scale",O6,Approximate,B18,,,"tetrazole, 1-methyl-5-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6601,C1CC2CCC1CNC2,"InChI=1S/C8H15N/c1-2-8-4-3-7(1)5-9-6-8/h7-9H,1-6H2",pKaH1,10.57,25,,E3b,Uncertain,H13,,,3-Azabicyclo[3.2.2]nonane,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6602,CN1CC2CCC(CC2)C1,"InChI=1S/C9H17N/c1-10-6-8-2-3-9(7-10)5-4-8/h8-9H,2-7H2,1H3",pKaH1,10.24,30,,E3b,Uncertain,H13,,,"3-Azabicyclo[3.2.2]nonane, N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6603,Nc1cccc(-c2cc(=O)c3ccccc3o2)c1,"InChI=1S/C15H11NO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9H,16H2",pKaH1,3.56,25,Extrapolation from results in aq. in 20% EtOH,O5,Uncertain,T25a,,,"flavone, 3'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6603,Nc1cccc(-c2cc(=O)c3ccccc3o2)c1,"InChI=1S/C15H11NO2/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9H,16H2",pKaH2,-1.7,25,pK2 in 20% EtOh,O5,Uncertain,T25a,,,"flavone, 3'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp6604,Nc1ccc(-c2cc(=O)c3ccccc3o2)cc1,"InChI=1S/C15H11NO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H,16H2",pKaH1,2.66,25,Extrapolation from results in aq. in 20% EtOH,O5,Uncertain,T25a,,,"flavone, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6604,Nc1ccc(-c2cc(=O)c3ccccc3o2)cc1,"InChI=1S/C15H11NO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H,16H2",pKaH2,-1.37,25,pK2 in 20% EtOh,O5,Uncertain,T25a,,,"flavone, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25 (assumed), +perrin_supp6605,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-3.5,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6605,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-3.62,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp6605,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-2.47,20,"Ho scale, corrected for effect",O6,Uncertain,G28,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6605,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKaH1,-2.46,20,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,Indole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6606,NCCc1c[nH]c2ccccc12,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",pKaH1,-6.31,not_stated,"HI scale, in aq. H2SO4 solutions, protonation on indole ring",O6,Uncertain,A47,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6608,CC(C)(C)c1c[nH]c2ccccc12,"InChI=1S/C12H15N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h4-8,13H,1-3H3",pKaH1,-3.84,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 3-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6609,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKaH1,-6.13,not_stated,"Hi scale, in aq. H2SO4 solutions, protonation on indole ring",O6,Uncertain,A47,,,"indole, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6610,CCc1cn(CC)c2ccccc12,"InChI=1S/C12H15N/c1-3-10-9-13(4-2)12-8-6-5-7-11(10)12/h5-9H,3-4H2,1-2H3",pKaH1,-2.2,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 1,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6610,CCc1cn(CC)c2ccccc12,"InChI=1S/C12H15N/c1-3-10-9-13(4-2)12-8-6-5-7-11(10)12/h5-9H,3-4H2,1-2H3",pKaH1,-3.43,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 1,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6611,Cc1cc2ccccc2n1C,"InChI=1S/C10H11N/c1-8-7-9-5-3-4-6-10(9)11(8)2/h3-7H,1-2H3",pKaH1,0.3,25,"In aq. H2SO4, HCl, and HClO4 solutions",O6,Uncertain,H37,,,"indole, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 and HCl and HClO4 +perrin_supp6612,Cc1cn(C)c2ccccc12,"InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3",pKaH1,-3.3,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6612,Cc1cn(C)c2ccccc12,"InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3",pKaH1,-3.37,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp6612,Cc1cn(C)c2ccccc12,"InChI=1S/C10H11N/c1-8-7-11(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3",pKaH1,-3.77,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6613,Cc1[nH]c2ccccc2c1C,"InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3",pKaH1,-1.49,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6613,Cc1[nH]c2ccccc2c1C,"InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3",pKaH1,-1.44,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp6613,Cc1[nH]c2ccccc2c1C,"InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3",pKaH1,-1.34,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"indole, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6614,Cc1ccc2[nH]c(C)cc2c1,"InChI=1S/C10H11N/c1-7-3-4-10-9(5-7)6-8(2)11-10/h3-6,11H,1-2H3",pKaH1,0.26,25,In aq. HCl and HClO4 solutions,O6,Uncertain,H37,,,"indole, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl and HClO4 +perrin_supp6615,Cc1cc2cc([N+](=O)[O-])ccc2n1C,"InChI=1S/C10H10N2O2/c1-7-5-8-6-9(12(13)14)3-4-10(8)11(7)2/h3-6H,1-2H3",pKaH1,-2.94,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1,2-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6616,CCCc1c(C)[nH]c2ccc(C)cc12,"InChI=1S/C13H17N/c1-4-5-11-10(3)14-13-7-6-9(2)8-12(11)13/h6-8,14H,4-5H2,1-3H3",pKaH1,-1.03,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2,5-dimethyl-3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6617,CCn1ccc2ccccc21,"InChI=1S/C10H11N/c1-2-11-8-7-9-5-3-4-6-10(9)11/h3-8H,2H2,1H3",pKaH1,-2.3,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6618,CCc1cc2ccccc2[nH]1,"InChI=1S/C10H11N/c1-2-9-7-8-5-3-4-6-10(8)11-9/h3-7,11H,2H2,1H3",pKaH1,-0.41,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6618a,CCc1c[nH]c2ccccc12,"InChI=1S/C10H11N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h3-7,11H,2H2,1H3",pKaH1,-4.25,25,In aq. H2SO4 solutions -,O6,Uncertain,H37,,,"indole, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6619,Cn1ccc2ccccc21,"InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3",pKaH1,-2.32,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6619,Cn1ccc2ccccc21,"InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3",pKaH1,-2.3,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp6620,Cc1cc2ccccc2[nH]1,"InChI=1S/C9H9N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6,10H,1H3",pKaH1,-0.28,25,In aq. HCl and HClO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl and HClO4 +perrin_supp6621,Cc1c[nH]c2ccccc12,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",pKaH1,-4.55,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6622,Cc1ccc2[nH]ccc2c1,"InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3",pKaH1,-3.3,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6622,Cc1ccc2[nH]ccc2c1,"InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3",pKaH1,-2.03,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6623,Cc1cc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3",pKaH1,-3.58,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6623,Cc1cc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3",pKaH1,-3.7,25,In aq. HClO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp6624,CCCc1c(C)[nH]c2ccccc12,"InChI=1S/C12H15N/c1-3-6-10-9(2)13-12-8-5-4-7-11(10)12/h4-5,7-8,13H,3,6H2,1-2H3",pKaH1,-1.4,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 2-methyl-3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6625,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKaH1,-7.4,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6625,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKaH1,-4.49,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6625,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKaH1,-4.61,20,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6626,O=[N+]([O-])c1ccc2cc[nH]c2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H",pKaH1,-6.9,25,"HI scale, in aq. H2SO4 solutions",O6,Uncertain,H37,,,"indole, 6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6626,O=[N+]([O-])c1ccc2cc[nH]c2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H",pKaH1,-4.05,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole, 6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6627,CCCc1c[nH]c2ccccc12,"InChI=1S/C11H13N/c1-2-5-9-8-12-11-7-4-3-6-10(9)11/h3-4,6-8,12H,2,5H2,1H3",pKaH1,-4.34,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 3-n-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6628,Cc1c(C)n(C)c2ccccc12,"InChI=1S/C11H13N/c1-8-9(2)12(3)11-7-5-4-6-10(8)11/h4-7H,1-3H3",pKaH1,-0.66,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole, 1,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6629,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKaH1,-6.13,25,In aq. H2SO4 solutions,O6,Uncertain,H37,,,Indole-3-acetic-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6629,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKaH1,-5.76,20,"Ho scale, scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,Indole-3-acetic-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp6630,Cn1cc(CC(=O)O)c2ccccc21,"InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)",pKaH1,-4.6,25,HI scale in aq. H2SO4 solutions,O6,Uncertain,H37,,,"indole-3-acetic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6630,Cn1cc(CC(=O)O)c2ccccc21,"InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)",pKaH1,-4.27,,"Ho scale, using linear free energy relation",Theor.,Uncertain,B109,,,"indole-3-acetic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6631,c1ccn2cccc2c1,InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H,pKaH1,3.94,20,C=8x10-5M; I=0.01,O5,Approximate,A41,,,Indolizine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6632,CC(C)(C)c1cc2ccccn2c1,"InChI=1S/C12H15N/c1-12(2,3)10-8-11-6-4-5-7-13(11)9-10/h4-9H,1-3H3",pKaH1,5.6,20,C=6x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6633,Cc1cn2ccccc2c1C,"InChI=1S/C10H11N/c1-8-7-11-6-4-3-5-10(11)9(8)2/h3-7H,1-2H3",pKaH1,7.32,20,C=5x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 1,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6634,Cc1cc2ccccn2c1C,"InChI=1S/C10H11N/c1-8-7-10-5-3-4-6-11(10)9(8)2/h3-7H,1-2H3",pKaH1,5.43,20,C=3x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6635,Cc1cc2cccc(C)n2c1,"InChI=1S/C10H11N/c1-8-6-10-5-3-4-9(2)11(10)7-8/h3-7H,1-2H3",pKaH1,6.83,20,C=5x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6636,Cc1cc2ccccn2c1,"InChI=1S/C9H9N/c1-8-6-9-4-2-3-5-10(9)7-8/h2-7H,1H3",pKaH1,5.87,20,C=4x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6637,Cc1cccc2ccc(C)n12,"InChI=1S/C10H11N/c1-8-4-3-5-10-7-6-9(2)11(8)10/h3-7H,1-2H3",pKaH1,6.44,20,C=6x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6638,Cc1ccn2c(C)ccc2c1,"InChI=1S/C10H11N/c1-8-5-6-11-9(2)3-4-10(11)7-8/h3-7H,1-2H3",pKaH1,5.34,20,C=3x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6639,Cc1ccc2ccccn12,"InChI=1S/C9H9N/c1-8-5-6-9-4-2-3-7-10(8)9/h2-7H,1H3",pKaH1,3.85,20,C=3x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6640,Cc1cccc2cccn12,"InChI=1S/C9H9N/c1-8-4-2-5-9-6-3-7-10(8)9/h2-7H,1H3",pKaH1,5.04,20,C=5x10-5M; I=0.01,O5,Approximate,A41,,,"indolizine, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6641,Cc1ccc2cccn2c1,"InChI=1S/C9H9N/c1-8-4-5-9-3-2-6-10(9)7-8/h2-7H,1H3",pKaH1,4.81,20,C=8x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6642,Cc1ccn2cccc2c1,"InChI=1S/C9H9N/c1-8-4-6-10-5-2-3-9(10)7-8/h2-7H,1H3",pKaH1,5.41,20,C=8x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6643,Cc1c(C)c2ccccn2c1C,"InChI=1S/C11H13N/c1-8-9(2)11-6-4-5-7-12(11)10(8)3/h4-7H,1-3H3",pKaH1,6.67,20,C=7x10-5M ; I=0.01,O5,Approximate,A41,,,"indolizine, 1,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6644,CCC1=C(C)OC(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21,"InChI=1S/C22H26O5/c1-7-15-13(2)27-22(14-8-9-18(23-3)19(10-14)24-4)17-12-21(26-6)20(25-5)11-16(15)17/h8-12,22H,7H2,1-6H3",pKaH1,4.9,25,"C=2x10-4M, in 50% ethanol",POLAROG.,Uncertain,V14,,,"1-(3,4-dimoxyphenyl)-4-ethyl-6,7-dimethoxy-3-methyl-isobenzpyrylium ion",['manual_no_smiles'],1,,perrin_supp,,AH,,50% ethanol +perrin_supp6646,c1ccc2cnccc2c1,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,pKaH1,5.4,25,C=0.005 to 0.025M,"O1, R4",Approximate,F5,,,Isoquinoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6647b,C1NCC[C@@H]2CCCC[C@@H]12,"InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9-/m0/s1",pKaH1,11.32,20,C=0.1M,E3bg,Approximate,A42,,,"isoquinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6647a,C1NCC[C@@H]2CCCC[C@H]12,"InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9+/m0/s1",pKaH1,11.35,20,C=0.1M,E3bg,Approximate,A42,,,"isoquinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6648,CS(=O)c1nccc2ccccc12,"InChI=1S/C10H9NOS/c1-13(12)10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3",pKaH1,0.9,20,"C=3x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,B23,,,"isoquinoline, 1-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6649,CS(=O)(=O)c1nccc2ccccc12,"InChI=1S/C10H9NO2S/c1-14(12,13)10-9-5-3-2-4-8(9)6-7-11-10/h2-7H,1H3",pKaH1,-0.83,20,"C=3x10-5M, Ho scale",O6,Uncertain,B22,,,"isoquinoline, 1-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6649a,Cn1cccc2cccc1-2,"InChI=1S/C9H9N/c1-10-7-3-5-8-4-2-6-9(8)10/h2-7H,1H3",pKaH1,8.7,not_stated,,O,Uncertain,R6a,,,"1H-1-Pyrindine, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6649b,C1=Cc2ncccc2C1,"InChI=1S/C8H7N/c1-3-7-4-2-6-9-8(7)5-1/h1-2,4-6H,3H2",pKaH1,5.7,not_stated,,E,Uncertain,R6a,,,5H-1-Pyrindine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6650,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKaH1,4.56,25,,E,,L10,,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6650,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKa1,8.2,25,,E,,L10,,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6650,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKaH1,4.21,25,,O,,L10,,,"quinoline, 5-acetyl-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6651,COc1cc(NCCCC(C)N)c2ncccc2c1,"InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3",pKb1,3.7,,,E,,E25,,,"quinoline, 8-[(4-amino-4-methylbutyl)amino]-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6651,COc1cc(NCCCC(C)N)c2ncccc2c1,"InChI=1S/C15H21N3O/c1-11(16)5-3-7-17-14-10-13(19-2)9-12-6-4-8-18-15(12)14/h4,6,8-11,17H,3,5,7,16H2,1-2H3",pKb2,10.7,,,E,,E25,,,"quinoline, 8-[(4-amino-4-methylbutyl)amino]-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp6652,Oc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,3.67,25,I=0.004 to 0.10,O5,Approximate,C7,,,"quinoline, 5-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6652,Oc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,9.02,25,I=0.004 to 0.10,O5,Approximate,C7,,,"quinoline, 5-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6653,Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,"InChI=1S/C10H8BrNO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5/h2-4,13H,1H3,(H,14,15,16)",pKaH1,3.32,25,,E3bg,Approximate,F14,,,"quinoline, 7-bromo-8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6653,Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1,"InChI=1S/C10H8BrNO4S/c1-5-2-3-6-8(17(14,15)16)4-7(11)10(13)9(6)12-5/h2-4,13H,1H3,(H,14,15,16)",pKa1,7.96,25,,E3bg,Approximate,F14,,,"quinoline, 7-bromo-8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6654,Sc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,1.43,,,,,B10,,,"quinoline, 5-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6654,Sc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,7.3,,,,,B10,,,"quinoline, 5-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6655,Sc1cc(Br)cc2cccnc12,"InChI=1S/C9H6BrNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H",pKaH1,2.22,,,O,,B8,,,"quinoline, 6-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6655,Sc1cc(Br)cc2cccnc12,"InChI=1S/C9H6BrNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H",pKa1,5.73,,,O,,B8,,,"quinoline, 6-bromo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6656,CSc1cccc2cc(Br)cnc12,"InChI=1S/C10H8BrNS/c1-13-9-4-2-3-7-5-8(11)6-12-10(7)9/h2-6H,1H3",pKaH1,2.44,,,,,B10,,,"quinoline, 3-bromo-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6657,CSc1ccc(Br)c2cccnc12,"InChI=1S/C10H8BrNS/c1-13-9-5-4-8(11)7-3-2-6-12-10(7)9/h2-6H,1H3",pKaH1,2.25,,,,,B10,,,"quinoline, 5-bromo-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6658,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,3.56,25,I=0.004 to 0.500,O5,Approximate,C7,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6658,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,9.34,25,I=0.004 to 0.500,O5,Approximate,C7,,,"quinoline, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6659,Sc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,1.47,,,O,,B9,,,"quinoline, 5-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6659,Sc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,7.34,,,O,,B9,,,"quinoline, 5-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6660,Sc1cc(Cl)cc2cccnc12,"InChI=1S/C9H6ClNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H",pKaH1,2.23,,,,,B5,,,"quinoline, 6-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6660,Sc1cc(Cl)cc2cccnc12,"InChI=1S/C9H6ClNS/c10-7-4-6-2-1-3-11-9(6)8(12)5-7/h1-5,12H",pKa1,5.87,,,,,B5,,,"quinoline, 6-chloro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6662b,N1CCC[C@@H]2CCCC[C@@H]12,"InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9+/m0/s1",pKaH1,11.29,20,C=0.1M,E3bg,Approximate,A42,,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6662a,N1CCC[C@@H]2CCCC[C@H]12,"InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9-/m0/s1",pKaH1,11.29,20,C=0.1M,E3bg,Approximate,A42,,,"quinoline, decahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6663,C[C@]1C[C@](Cl)C2CCCCC2N1,"InChI=1S/C10H16ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h8,10,12H,2-6H2,1H3",pKaH(ax-ax),9.67,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6663,C[C@]1C[C@](Cl)C2CCCCC2N1,"InChI=1S/C10H16ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h8,10,12H,2-6H2,1H3",pKaH(eqCl-axMe),9.19,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6663,C[C@]1C[C@](Cl)C2CCCCC2N1,"InChI=1S/C10H16ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h8,10,12H,2-6H2,1H3",pKaH(axCl-eqMe),9.58,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6663,C[C@]1C[C@](Cl)C2CCCCC2N1,"InChI=1S/C10H16ClN/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h8,10,12H,2-6H2,1H3",pKaH(eq-eq),9.08,25,"C=0.1M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-chloro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6664,C[C@]1C[C@](O)C2CCCCC2N1,"InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h8-9,11-12H,2-6H2,1H3",pKaH(ax-ax),10.34,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6664,C[C@]1C[C@](O)C2CCCCC2N1,"InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h8-9,11-12H,2-6H2,1H3",pKaH(eqOH-axMe),9.88,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6664,C[C@]1C[C@](O)C2CCCCC2N1,"InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h8-9,11-12H,2-6H2,1H3",pKaH(axOH-eqMe),10.07,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6664,C[C@]1C[C@](O)C2CCCCC2N1,"InChI=1S/C10H17NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h8-9,11-12H,2-6H2,1H3",pKaH(eq-eq),9.64,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-hydroxy-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6665,COC(=O)[C@]1C[C@](C)NC2CCCCC12,"InChI=1S/C12H19NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h9,11,13H,3-7H2,1-2H3",pKaH(ax-ax),9.9,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6665,COC(=O)[C@]1C[C@](C)NC2CCCCC12,"InChI=1S/C12H19NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h9,11,13H,3-7H2,1-2H3",pKaH(eqOH-axMe),9.36,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6665,COC(=O)[C@]1C[C@](C)NC2CCCCC12,"InChI=1S/C12H19NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h9,11,13H,3-7H2,1-2H3",pKaH(axOH-eqMe),9.68,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6665,COC(=O)[C@]1C[C@](C)NC2CCCCC12,"InChI=1S/C12H19NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h9,11,13H,3-7H2,1-2H3",pKaH(eq-eq),9.22,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-4-methoxycarbonyl-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6666,CC1CCC2CCCCC2N1,"InChI=1S/C10H19N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h8-11H,2-7H2,1H3",pKaH(ax),10.91,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6666,CC1CCC2CCCCC2N1,"InChI=1S/C10H19N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h8-11H,2-7H2,1H3",pKaH(eq),10.73,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6667,C[C@]1C[C@]([N+](=O)[O-])C2CCCCC2N1,"InChI=1S/C10H16N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h8-9,11H,2-6H2,1H3",pKaH(ax-ax),9.36,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6667,C[C@]1C[C@]([N+](=O)[O-])C2CCCCC2N1,"InChI=1S/C10H16N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h8-9,11H,2-6H2,1H3",pKaH(eqNO3-axMe),8.88,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6667,C[C@]1C[C@]([N+](=O)[O-])C2CCCCC2N1,"InChI=1S/C10H16N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h8-9,11H,2-6H2,1H3",pKaH(axNO3-eqMe),9.24,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6667,C[C@]1C[C@]([N+](=O)[O-])C2CCCCC2N1,"InChI=1S/C10H16N2O2/c1-7-6-10(12(13)14)8-4-2-3-5-9(8)11-7/h8-9,11H,2-6H2,1H3",pKaH(eq-eq),8.75,25,"C=0.01M, as hydrochloride",E3bg,Approximate,L26,,,"quinoline, trans-decahydro-2-methyl-4-nitrato-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6668,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKaH1,5.84,,,O,,A32,,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6668,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKa1,9.56,,,O,,A32,,,"quinoline, 5,7-dibromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6669,CN(C)c1ccc2ccccc2n1,"InChI=1S/C11H12N2/c1-13(2)11-8-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3",pKaH1,7.58,20,C=3x10-5M. I=0.01,O5,Approximate,B20,,,"quinoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6669,CN(C)c1ccc2ccccc2n1,"InChI=1S/C11H12N2/c1-13(2)11-8-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3",pKaH2,-7.1,20,C=4x10-5M. in aq. H2SO4 solutions,O6,Uncertain,B20,,,"quinoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6670,CN(C)c1ccnc2ccccc12,"InChI=1S/C11H12N2/c1-13(2)11-7-8-12-10-6-4-3-5-9(10)11/h3-8H,1-2H3",pKaH1,8.39,25,extrapolation from results in ethanol-water mixtures,E3bg,Approximate,C34,,,"quinoline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6670,CN(C)c1ccnc2ccccc12,"InChI=1S/C11H12N2/c1-13(2)11-7-8-12-10-6-4-3-5-9(10)11/h3-8H,1-2H3",pKaH1,8.36,25,extrapolation from results in ethanol-water mixtures,O5,Approximate,C34,,,"quinoline, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6671,CSc1cccc2c(C)cc(C)nc12,"InChI=1S/C12H13NS/c1-8-7-9(2)13-12-10(8)5-4-6-11(12)14-3/h4-7H,1-3H3",pKaH1,4.88,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 2,4-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6672,CSc1cc(C)cc2c(C)ccnc12,"InChI=1S/C12H13NS/c1-8-6-10-9(2)4-5-13-12(10)11(7-8)14-3/h4-7H,1-3H3",pKaH1,4.54,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 4,6-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6673,Fc1ccc(S)c2ncccc12,"InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,1.97,,I=0.01,"E,O",,B6,,,"quinoline, 5-fluoro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6673,Fc1ccc(S)c2ncccc12,"InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,7.44,,I=0.01,"E,O",,B6,,,"quinoline, 5-fluoro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6675,NNc1ccc2ccccc2n1,"InChI=1S/C9H9N3/c10-12-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,10H2,(H,11,12)",pKaH1,7.82,20,,O5,Uncertain,A15,,,"quinoline, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6675,NNc1ccc2ccccc2n1,"InChI=1S/C9H9N3/c10-12-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,10H2,(H,11,12)",pKaH2,2,20,,O6,Uncertain,A15,,,"quinoline, 2-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6676,NNc1cnc2ccccc2c1,"InChI=1S/C9H9N3/c10-12-8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12H,10H2",pKaH1,4.85,20,,O5,Approximate,A15,,,"quinoline, 3-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6676,NNc1cnc2ccccc2c1,"InChI=1S/C9H9N3/c10-12-8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12H,10H2",pKaH2,2.47,20,,O5,Approximate,A15,,,"quinoline, 3-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6677,NNc1ccnc2ccccc12,"InChI=1S/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)",pKaH1,8.85,20,,O5,Approximate,A15,,,"quinoline, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6677,NNc1ccnc2ccccc12,"InChI=1S/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)",pKaH2,0.8,20,,O6,Uncertain,A15,,,"quinoline, 4-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6678,NNc1cccc2ncccc12,"InChI=1S/C9H9N3/c10-12-9-5-1-4-8-7(9)3-2-6-11-8/h1-6,12H,10H2",pKaH1,5.36,20,,O5,Uncertain,A15,,,"quinoline, 5-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6678,NNc1cccc2ncccc12,"InChI=1S/C9H9N3/c10-12-9-5-1-4-8-7(9)3-2-6-11-8/h1-6,12H,10H2",pKaH2,3.5,20,,O5,Uncertain,A15,,,"quinoline, 5-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6679,NNc1ccc2ncccc2c1,"InChI=1S/C9H9N3/c10-12-8-3-4-9-7(6-8)2-1-5-11-9/h1-6,12H,10H2",pKaH1,5.5,20,,O5,Uncertain,A15,,,"quinoline, 6-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6679,NNc1ccc2ncccc2c1,"InChI=1S/C9H9N3/c10-12-8-3-4-9-7(6-8)2-1-5-11-9/h1-6,12H,10H2",pKaH2,3.53,20,,O5,Uncertain,A15,,,"quinoline, 6-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6680,NNc1ccc2cccnc2c1,"InChI=1S/C9H9N3/c10-12-8-4-3-7-2-1-5-11-9(7)6-8/h1-6,12H,10H2",pKaH1,6.71,20,,O5,Approximate,A15,,,"quinoline, 7-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6680,NNc1ccc2cccnc2c1,"InChI=1S/C9H9N3/c10-12-8-4-3-7-2-1-5-11-9(7)6-8/h1-6,12H,10H2",pKaH2,2.8,20,,O5,Uncertain,A15,,,"quinoline, 7-hydrazino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6681,NNc1cccc2cccnc12,"InChI=1S/C9H9N3/c10-12-8-5-1-3-7-4-2-6-11-9(7)8/h1-6,12H,10H2",pKaH1,5.27,20,,O5,Approximate,A15,,,"quinoline, 8-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6681,NNc1cccc2cccnc12,"InChI=1S/C9H9N3/c10-12-8-5-1-3-7-4-2-6-11-9(7)8/h1-6,12H,10H2",pKaH2,1.3,20,,O6,Uncertain,A15,,,"quinoline, 8-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6682,Cc1cc(NN)nc2ccccc12,"InChI=1S/C10H11N3/c1-7-6-10(13-11)12-9-5-3-2-4-8(7)9/h2-6H,11H2,1H3,(H,12,13)",pKaH1,8.35,22,I=0.1(KCl),E3bg,Uncertain,F1,,,"quinoline, 2-hydrazino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,22+2, +perrin_supp6682,Cc1cc(NN)nc2ccccc12,"InChI=1S/C10H11N3/c1-7-6-10(13-11)12-9-5-3-2-4-8(7)9/h2-6H,11H2,1H3,(H,12,13)",pKaH2,2.8,22,I=0.1(KCl),E3bg,Uncertain,F1,,,"quinoline, 2-hydrazino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,22+2, +perrin_supp6683,Oc1ccc(I)c2cccnc12,"InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,3.48,25,I=0.004 to 0.450,O5,Approximate,C7,,,"quinoline, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6683,Oc1ccc(I)c2cccnc12,"InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,8.65,25,I=0.004 to 0.450,O5,Approximate,C7,,,"quinoline, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6684,Cc1ccc2c(N=O)ccc(O)c2n1,"InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3",pKaH1,3.14,25,,,,A29,,,"quinoline, 8-hydroxy-2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6684,Cc1ccc2c(N=O)ccc(O)c2n1,"InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3",pKa1,7.48,25,,,,A29,,,"quinoline, 8-hydroxy-2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6685,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,"InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)",pKaH1,4.73,25,,E3bg,Approximate,F14,,,"quinoline, 8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6685,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,"InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)",pKa1,8.99,25,,E3bg,Approximate,F14,,,"quinoline, 8-hydroxy-2-methyl-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6687,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKaH1,2.26,25,,,,A29,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6687,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKa1,7.6,25,,,,A29,,,"quinoline, 8-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6688,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKaH1,0.4,28,C=5x10=5M in aq. HCl solutions,O6,Uncertain,F14,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6688,O=[N+]([O-])c1cc(S(=O)(=O)O)c2cccnc2c1O,"InChI=1S/C9H6N2O6S/c12-9-6(11(13)14)4-7(18(15,16)17)5-2-1-3-10-8(5)9/h1-4,12H,(H,15,16,17)",pKa1,5.62,25,C=5x10=5M in aq. HCl solutions,E3bg,Approximate,F14,,,"quinoline, 8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl +perrin_supp6689,O=S(=O)(O)c1cccc2ncc(O)cc12,"InChI=1S/C9H7NO4S/c11-6-4-7-8(10-5-6)2-1-3-9(7)15(12,13)14/h1-5,11H,(H,12,13,14)",pKaH1,4.09,25,,E3bg,Approximate,F14,,,"quinoline, 3-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6689,O=S(=O)(O)c1cccc2ncc(O)cc12,"InChI=1S/C9H7NO4S/c11-6-4-7-8(10-5-6)2-1-3-9(7)15(12,13)14/h1-5,11H,(H,12,13,14)",pKa1,8.66,25,,E3bg,Approximate,F14,,,"quinoline, 3-hydroxy-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6691,Sc1ccc(I)c2cccnc12,"InChI=1S/C9H6INS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKaH1,1.34,,,O,,B11,,,"quinoline, 5-iodo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6691,Sc1ccc(I)c2cccnc12,"InChI=1S/C9H6INS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pKa1,7.48,,,O,,B11,,,"quinoline, 5-iodo-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2.16,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. +using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.38,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. +using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2.02,20,I=0.01,O5,Approximate,B7,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.48,20,I=0.01,O5,Approximate,B7,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.45,20,C=0.01M,E3bg,Approximate,B7,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2,25,I=0.1(NaClO4),"O5, O6",Uncertain,S21,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1, +perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.4,25,I=0.1(NaClO4),"O5, O6",Uncertain,S21,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25+1, +perrin_supp6692,Sc1cccc2cccnc12,"InChI=1S/C9H7NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,2.11,20,I=0.1(NaClO4),O,,B14,,,"quinoline, 8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6693,Cc1cc(C)c2cccc(S)c2n1,"InChI=1S/C11H11NS/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3",pKaH1,2.24,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6693,Cc1cc(C)c2cccc(S)c2n1,"InChI=1S/C11H11NS/c1-7-6-8(2)12-11-9(7)4-3-5-10(11)13/h3-6,13H,1-2H3",pKa1,10.05,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6694,Cc1cc(S)c2nccc(C)c2c1,"InChI=1S/C11H11NS/c1-7-5-9-8(2)3-4-12-11(9)10(13)6-7/h3-6,13H,1-2H3",pKaH1,2.3,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6694,Cc1cc(S)c2nccc(C)c2c1,"InChI=1S/C11H11NS/c1-7-5-9-8(2)3-4-12-11(9)10(13)6-7/h3-6,13H,1-2H3",pKa1,9.3,25,"I=0.1, ""mixed"" constants, microscopic constants are calcd. using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6695,Cc1ccc2cccc(S)c2n1,"InChI=1S/C10H9NS/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKaH1,2.28,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6695,Cc1ccc2cccc(S)c2n1,"InChI=1S/C10H9NS/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3",pKa1,9.06,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6696,Cc1ccnc2c(S)cccc12,"InChI=1S/C10H9NS/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3",pKaH1,2.07,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6696,Cc1ccnc2c(S)cccc12,"InChI=1S/C10H9NS/c1-7-5-6-11-10-8(7)3-2-4-9(10)12/h2-6,12H,1H3",pKa1,9.15,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6697,Cc1cc(S)c2ncccc2c1,"InChI=1S/C10H9NS/c1-7-5-8-3-2-4-11-10(8)9(12)6-7/h2-6,12H,1H3",pKaH1,2.11,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6697,Cc1cc(S)c2ncccc2c1,"InChI=1S/C10H9NS/c1-7-5-8-3-2-4-11-10(8)9(12)6-7/h2-6,12H,1H3",pKa1,8.49,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6698,Cc1ccc2cccnc2c1S,"InChI=1S/C10H9NS/c1-7-4-5-8-3-2-6-11-9(8)10(7)12/h2-6,12H,1H3",pKaH1,2.25,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6698,Cc1ccc2cccnc2c1S,"InChI=1S/C10H9NS/c1-7-4-5-8-3-2-6-11-9(8)10(7)12/h2-6,12H,1H3",pKa1,9.27,25,"I=0.1, ""mixed"" constants, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6699,Sc1cccc2ccc(-c3ccccc3)nc12,"InChI=1S/C15H11NS/c17-14-8-4-7-12-9-10-13(16-15(12)14)11-5-2-1-3-6-11/h1-10,17H",pKaH1,1.28,25,"I=0.1, ""mixed"" constants, 1.6% CH3OH, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6699,Sc1cccc2ccc(-c3ccccc3)nc12,"InChI=1S/C15H11NS/c17-14-8-4-7-12-9-10-13(16-15(12)14)11-5-2-1-3-6-11/h1-10,17H",pKa1,7.87,25,"I=0.1, ""mixed"" constants, 1.6% CH3OH, microscopic constants are calculated using pK of S-methyl derivative",O5,Uncertain,K17,,,"quinoline, 8-mercapto-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6700,O=S(=O)(O)c1ccc(S)c2ncccc12,"InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)",pKaH1,1.07,,,O,,B4,,,"quinoline, 8-mercapto-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6700,O=S(=O)(O)c1ccc(S)c2ncccc12,"InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)",pK(SH),7.63,,,O,,B4,,,"quinoline, 8-mercapto-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, +perrin_supp6701,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,"InChI=1S/C10H8N2O6S/c1-5-2-3-6-8(19(16,17)18)4-7(12(14)15)10(13)9(6)11-5/h2-4,13H,1H3,(H,16,17,18)",pKaH1,0.7,28,"C=5x10-5M, in aq. HCl solutions",O6,Uncertain,F14,,,"quinoline, 2-methyl-8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6701,Cc1ccc2c(S(=O)(=O)O)cc([N+](=O)[O-])c(O)c2n1,"InChI=1S/C10H8N2O6S/c1-5-2-3-6-8(19(16,17)18)4-7(12(14)15)10(13)9(6)11-5/h2-4,13H,1H3,(H,16,17,18)",pKa1,6.24,25,"C=5x10-5M, in aq. HCl solutions",E3bg,Approximate,F14,,,"quinoline, 2-methyl-8-hydroxy-7-nitro-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl +perrin_supp6702,CSc1cccc2ccc(C)nc12,"InChI=1S/C11H11NS/c1-8-6-7-9-4-3-5-10(13-2)11(9)12-8/h3-7H,1-2H3",pKaH1,4.08,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 2-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6703,CSc1cccc2c(C)ccnc12,"InChI=1S/C11H11NS/c1-8-6-7-12-11-9(8)4-3-5-10(11)13-2/h3-7H,1-2H3",pKaH1,4.27,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 4-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6704,CSc1cc(C)cc2cccnc12,"InChI=1S/C11H11NS/c1-8-6-9-4-3-5-12-11(9)10(7-8)13-2/h3-7H,1-2H3",pKaH1,3.86,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 6-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6705,CSc1c(C)ccc2cccnc12,"InChI=1S/C11H11NS/c1-8-5-6-9-4-3-7-12-10(9)11(8)13-2/h3-7H,1-2H3",pKaH1,5.57,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 7-methyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6706,C[Se]c1cccc2cccnc12,"InChI=1S/C10H9NSe/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKaH1,3.26,25,I=0.1(NaClO4),O5,Uncertain,S21,,,"quinoline, 8-methylseleno-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1, +perrin_supp6707,CS(=O)c1ccc2ccccc2n1,"InChI=1S/C10H9NOS/c1-13(12)10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3",pKaH1,-0.27,20,C=1.5x10-5M. Ho scale,O6,Uncertain,B23,,,"quinoline, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6708,CS(=O)c1ccnc2ccccc12,"InChI=1S/C10H9NOS/c1-13(12)10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3",pKaH1,2.88,20,"C=2.5x10-5M, I=0.01",O5,Approximate,B23,,,"quinoline, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6709,CS(=O)(=O)c1ccc2ccccc2n1,"InChI=1S/C10H9NO2S/c1-14(12,13)10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3",pKaH1,-1.53,20,"C=5x10-5M, I=0.01",O6,Uncertain,B22,,,"quinoline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6710,CS(=O)(=O)c1ccnc2ccccc12,"InChI=1S/C10H9NO2S/c1-14(12,13)10-6-7-11-9-5-3-2-4-8(9)10/h2-7H,1H3",pKaH1,1.57,20,"C=3x10-5M,-in aq. HCl solutions, Ho scale",O6,Approximate,B22,,,"quinoline, 4-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6711,CSc1cccc2cccnc12,"InChI=1S/C10H9NS/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKaH1,3.5,25,"I=0.1, ""mixed"" constant",O5,Uncertain,K17,,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6711,CSc1cccc2cccnc12,"InChI=1S/C10H9NS/c1-12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3",pKaH1,3.53,25,I=0.1(NaClO4),O5,Uncertain,S21,,,"quinoline, 8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1, +perrin_supp6712,CSc1cccc2ccc(-c3ccccc3)nc12,"InChI=1S/C16H13NS/c1-18-15-9-5-8-13-10-11-14(17-16(13)15)12-6-3-2-4-7-12/h2-11H,1H3",pKaH1,2.11,25,"I=0.1, ""mixed"" constant, 1.6% CH3OH",O5,Uncertain,K17,,,"quinoline, 8-methylthio-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6713,CSc1ccc(S(=O)(=O)O)c2cccnc12,"InChI=1S/C10H9NO3S2/c1-15-8-4-5-9(16(12,13)14)7-3-2-6-11-10(7)8/h2-6H,1H3,(H,12,13,14)",pKaH1,2.16,,,O,,B4,,,"quinoline, 8-methylthio-5-sulpho-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6714,[SeH]c1cccc2cccnc12,"InChI=1S/C9H7NSe/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,-0.08,25,I=0.1(NaClO4) for K2,"O5, O6",Uncertain,S21,,,"quinoline, 8-selenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1, +perrin_supp6714,[SeH]c1cccc2cccnc12,"InChI=1S/C9H7NSe/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,8.75,25,I=0.1(NaClO4) for K2,"O5, O6",Uncertain,S21,,,"quinoline, 8-selenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25+1, +perrin_supp6715,Sc1cccc2c1NCCC2,"InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKaH1,3.38,,,,,S57,,,"quinoline, 1,2,3,4-tetrahydro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6715,Sc1cccc2c1NCCC2,"InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKa1,6.63,,,,,S57,,,"quinoline, 1,2,3,4-tetrahydro-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6717,[O-][n+]1cccc2cccc(O)c21,"InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H",pKaH1,1.31,25,"I=1(NaClO4), concentration constant, Ka=0.0486",E3bg,Approximate,A31,,,"quinoline 1-oxide, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6717a,CC1CC2CCN1C(C)(C)C2,"InChI=1S/C10H19N/c1-8-6-9-4-5-11(8)10(2,3)7-9/h8-9H,4-7H2,1-3H3",pKaH1,11.3,22,,E3dg,Uncertain,P47,,,"quinuclidine, exo-2,2,6-trimethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6718,c1ccc2nocc2c1,InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H,pKaH1,-2.22,20,,O6,Uncertain,A44,,,Anthranil,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6719,Cc1cccc2noc(C)c12,"InChI=1S/C9H9NO/c1-6-4-3-5-8-9(6)7(2)11-10-8/h3-5H,1-2H3",pKaH1,-1.22,20,,O6,Uncertain,A44,,,"anthranil, 3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6720,Cc1onc2ccccc12,"InChI=1S/C8H7NO/c1-6-7-4-2-3-5-8(7)9-10-6/h2-5H,1H3",pKaH1,-1.24,20,,O6,Uncertain,A44,,,"anthranil, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6721,O=C1NC2CCC1CC2,"InChI=1S/C7H11NO/c9-7-5-1-3-6(8-7)4-2-5/h5-6H,1-4H2,(H,8,9)",pKaH1,0.5,22,Extrapolation from results in glacial acetic acid,E,Very uncertain,P47,,,"2-Azabicyclo[2,2,2]-octanone-3",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6722,CN1C(=O)C2CCC1CC2,"InChI=1S/C8H13NO/c1-9-7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3",pKaH1,1,22,Extrapolation from results in glacial acetic acid,E,Very uncertain,P47,,,"2-Azabicyclo[2,2,2]-octanone-3, 2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6723,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKaH1,5.52,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,Benzimidazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6724,Brc1cccc2[nH]cnc12,"InChI=1S/C7H5BrN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.7,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6725,Brc1ccc2[nH]cnc2c1,"InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.66,25,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",O5,Approximate,W3,,,"benzimidazole, 5(6)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6725,Brc1ccc2[nH]cnc2c1,"InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKa1,12.02,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH +perrin_supp6725,Brc1ccc2[nH]cnc2c1,"InChI=1S/C7H5BrN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.89,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-bromo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6726,Clc1cccc2[nH]cnc12,"InChI=1S/C7H5ClN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.73,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6727,Clc1ccc2[nH]cnc2c1,"InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.7,25,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",O5,Approximate,W3,,,"benzimidazole, 5(6)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6727,Clc1ccc2[nH]cnc2c1,"InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKa1,12.07,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH +perrin_supp6727,Clc1ccc2[nH]cnc2c1,"InChI=1S/C7H5ClN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.98,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-chloro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6728,Fc1cccc2[nH]cnc12,"InChI=1S/C7H5FN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.8,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6728,Fc1cccc2[nH]cnc12,"InChI=1S/C7H5FN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.4,not_stated,In water,E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6729,Fc1ccc2[nH]cnc2c1,"InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.92,25,In water,O5,Approximate,W3,,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6729,Fc1ccc2[nH]cnc2c1,"InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKa1,12.33,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH +perrin_supp6729,Fc1ccc2[nH]cnc2c1,"InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,5.21,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6729,Fc1ccc2[nH]cnc2c1,"InChI=1S/C7H5FN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,5.11,not_stated,In water,E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-fluoro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6730,Ic1cccc2[nH]cnc12,"InChI=1S/C7H5IN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,4.75,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 4(7)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6731,Ic1ccc2[nH]cnc2c1,"InChI=1S/C7H5IN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)",pKaH1,5.03,30,"I=0.1(NaCl), C=10-4M, 5% aqueous ethanol",E3bg,Uncertain,R1,,,"benzimidazole, 5(6)-iodo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,aqueous ethanol +perrin_supp6732,Cc1ccc2[nH]cnc2c1,"InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)",pKaH1,5.78,25,"H- function, aq. NaOH solutions",O5,Approximate,W3,,,"benzimidazole, 5(6)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,NaOH +perrin_supp6732,Cc1ccc2[nH]cnc2c1,"InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)",pKa1,13,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH +perrin_supp6733,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKaH1,3.42,25,"H- function, aq. NaOH solutions",O5,Approximate,W3,,,"benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,NaOH +perrin_supp6733,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKa1,10.86,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-nitro-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH +perrin_supp6734,FC(F)(F)c1ccc2[nH]cnc2c1,"InChI=1S/C8H5F3N2/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)",pKaH1,4.22,25,"H- function, aq. NaOH solutions",O5,Approximate,W3,,,"benzimidazole, 5(6)-trifluoromethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,NaOH +perrin_supp6734,FC(F)(F)c1ccc2[nH]cnc2c1,"InChI=1S/C8H5F3N2/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)",pKa1,11.72,25,"H- function, aq. NaOH solutions",O7,Approximate,W2,,,"benzimidazole, 5(6)-trifluoromethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,,NaOH +perrin_supp6735,c1ccc(-c2cc3cccc-3on2)cc1,InChI=1S/C13H9NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13(11)15-14-12/h1-9H,pKaH1,-4.31,,,O,,S42,,,"4,5-Benzisoxazole, 3-phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp6736,c1ccc2c(c1)CNCCCN2,"InChI=1S/C10H14N2/c1-2-5-10-9(4-1)8-11-6-3-7-12-10/h1-2,4-5,11-12H,3,6-8H2",pKaH1,9.6,15,,,,S33,,,"benzo[b][1,5]diazocine, 1,2,3,4,5,6-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, +perrin_supp6736,c1ccc2c(c1)CNCCCN2,"InChI=1S/C10H14N2/c1-2-5-10-9(4-1)8-11-6-3-7-12-10/h1-2,4-5,11-12H,3,6-8H2",pKaH2,3.6,15,,,,S33,,,"benzo[b][1,5]diazocine, 1,2,3,4,5,6-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, +perrin_supp6737,ClCCN(CCCl)Cc1cc(Cl)cc2c1OCOC2,"InChI=1S/C13H16Cl3NO2/c14-1-3-17(4-2-15)7-10-5-12(16)6-11-8-18-9-19-13(10)11/h5-6H,1-4,7-9H2",pKaH1,3.55,,,,,R5,,,"1,3-Benzodioxan, 6-chloro-8-N,N-bis(2-chloroethyl)aminomethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6738,OCCN(CCO)Cc1cc(Cl)cc2c1OCOC2,"InChI=1S/C13H18ClNO4/c14-12-5-10(7-15(1-3-16)2-4-17)13-11(6-12)8-18-9-19-13/h5-6,16-17H,1-4,7-9H2",pKaH1,6.9,,,,,R5,,,"1,3-Benzodioxan, 6-chloro-8-N,N-bis(2-hydroxyethyl)aminomethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6739,C1NCC2CNCC1C2,"InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2",pKaH1,11.29,,"no details Entries 2180, 2181, 2182 are wrongly labelled. They should read 9-keto-1,5-diphenyl-, 3,7-di(1-hydroxy-2-phenyl)ethyl-9-keto-1,5-diphenyl-, and 9-keto-3,7-dimethyl-1,5-diphenyl-bispidine respectively",,Uncertain,B66,,,Bispidine,"['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp6739,C1NCC2CNCC1C2,"InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2",pKaH2,5.75,,"no details Entries 2180, 2181, 2182 are wrongly labelled. They should read 9-keto-1,5-diphenyl-, 3,7-di(1-hydroxy-2-phenyl)ethyl-9-keto-1,5-diphenyl-, and 9-keto-3,7-dimethyl-1,5-diphenyl-bispidine respectively",,Uncertain,B66,,,Bispidine,"['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp6740,Cn1ncc(=O)c2ccccc21,"InChI=1S/C9H8N2O/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3",pKaH1,-0.29,20,"C=2x10-5M, Ho scale The entry 2192 is for the anhydro-base of 4-hydroxy-2-methylcinnolinium hydroxide: see ref. B88",O6,Uncertain,B16,,,"cinnoline, 1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6741,Cn1ncc(=S)c2ccccc21,"InChI=1S/C9H8N2S/c1-11-8-5-3-2-4-7(8)9(12)6-10-11/h2-6H,1H3",pKaH1,-1.29,20,"C=2x10-5M, Ho scale The entry 2193 is for the anhydro-base of 4-mercapto-2-methylcinnolinium hydroxide: see ref. B88",O6,Uncertain,B16,,,"cinnoline, 1,4-dihydro-1-methyl-4-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6742,c1n[nH]c2c1CCCCC2,"InChI=1S/C8H12N2/c1-2-4-7-6-9-10-8(7)5-3-1/h6H,1-5H2,(H,9,10)",pKaH1,3.96,20,,E3bg,Approximate,E16,,,"cycloheptapyrazole, 1(2),4,5,6,7-hexahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6743,Cc1n[nH]c2c1CCCCC2,"InChI=1S/C9H14N2/c1-7-8-5-3-2-4-6-9(8)11-10-7/h2-6H2,1H3,(H,10,11)",pKaH1,4.57,20,,E3bg,Approximate,E16,,,"cycloheptapyrazole, 1(2),4,5,6,7-hexahydro-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6744,c1n[nH]c2c1CCC2,"InChI=1S/C6H8N2/c1-2-5-4-7-8-6(5)3-1/h4H,1-3H2,(H,7,8)",pKaH1,3.61,20,,E3bg,Approximate,E16,,,"cycloheptapyrazole, 1(2),4,5,6-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6746,c1ccn2ccnc2c1,InChI=1S/C7H6N2/c1-2-5-9-6-4-8-7(9)3-1/h1-6H,pKaH1,6.79,20,"C=10-4M, I=0.01",O5,Approximate,A41,,,"1,3a-Diazaindene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6747,Cc1ccnc2[nH]ccc12,"InChI=1S/C8H8N2/c1-6-2-4-9-8-7(6)3-5-10-8/h2-5H,1H3,(H,9,10)",pKaH1,5.18,20,,O5,Approximate,A24,,,"1,7-Diazaindene, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6748,Cc1cnc2[nH]ccc2c1,"InChI=1S/C8H8N2/c1-6-4-7-2-3-9-8(7)10-5-6/h2-5H,1H3,(H,9,10)",pKaH1,4.86,20,,O5,Approximate,A24,,,"1,7-Diazaindene, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6749,Cc1ccc2cc[nH]c2n1,"InChI=1S/C8H8N2/c1-6-2-3-7-4-5-9-8(7)10-6/h2-5H,1H3,(H,9,10)",pKaH1,5.13,20,,O5,Approximate,A24,,,"1,7-Diazaindene, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6750,c1ccn2nccc2c1,InChI=1S/C7H6N2/c1-2-6-9-7(3-1)4-5-8-9/h1-6H,pKaH1,1.43,20,"C=2.10-5M, Ho scale, aq. HCl solutions",O6,Approximate,A41,,,"1,7a-Diazaindene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6751,c1ccn2cncc2c1,InChI=1S/C7H6N2/c1-2-4-9-6-8-5-7(9)3-1/h1-6H,pKaH1,5.54,20,"C=3.10-4M, I=0.01",O5,Approximate,A41,,,"2,3a-Diazaindene","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6751a,Cn1cc2ccncc2c1,"InChI=1S/C8H8N2/c1-10-5-7-2-3-9-4-8(7)6-10/h2-6H,1H3",pKaH1,8.67,,I=0.01,O5,Approximate,A42a,,,"2,5-Diazaindene, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6752,Cc1c(C#N)c(O)nc2c1CCO2,"InChI=1S/C9H8N2O2/c1-5-6-2-3-13-9(6)11-8(12)7(5)4-10/h2-3H2,1H3,(H,11,12)",pKaH1,-1.9,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6752,Cc1c(C#N)c(O)nc2c1CCO2,"InChI=1S/C9H8N2O2/c1-5-6-2-3-13-9(6)11-8(12)7(5)4-10/h2-3H2,1H3,(H,11,12)",pKa1,6.19,20,"C=10-4M, I=0.01",O5,Approximate,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6753,COc1nc2c(c(C)c1C#N)CCO2,"InChI=1S/C10H10N2O2/c1-6-7-3-4-14-10(7)12-9(13-2)8(6)5-11/h3-4H2,1-2H3",pKaH1,-2.39,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3-dihydro-6-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6754,Cc1c2c(n(C)c(=O)c1C#N)OCC2,"InChI=1S/C10H10N2O2/c1-6-7-3-4-14-10(7)12(2)9(13)8(6)5-11/h3-4H2,1-2H3",pKaH1,-2.66,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45c,,,"furo[2,3-b]pyridine, 5-cyano-2,3,6,7-tetrahydro-4,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6755,Cc1cc(O)nc2c1CCO2,"InChI=1S/C8H9NO2/c1-5-4-7(10)9-8-6(5)2-3-11-8/h4H,2-3H2,1H3,(H,9,10)",pKaH1,1.95,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6755,Cc1cc(O)nc2c1CCO2,"InChI=1S/C8H9NO2/c1-5-4-7(10)9-8-6(5)2-3-11-8/h4H,2-3H2,1H3,(H,9,10)",pKa1,8.92,20,"C=10-4M, I=0.01 pk values of tautomeric forms are also given",O5,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3-dihydro-6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6756,COc1cc(C)c2c(n1)OCC2,"InChI=1S/C9H11NO2/c1-6-5-8(11-2)10-9-7(6)3-4-12-9/h5H,3-4H2,1-2H3",pKaH1,1.85,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3-dihydro-6-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6757,Cc1cc(=O)n(C)c2c1CCO2,"InChI=1S/C9H11NO2/c1-6-5-8(11)10(2)9-7(6)3-4-12-9/h5H,3-4H2,1-2H3",pKaH1,1.52,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O2,Approximate,S45a,,,"furo[2,3-b]pyridine, 2,3,6,7-tetrahydro-4,7-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6758,Oc1occ2c1CCCN2,"InChI=1S/C7H9NO2/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2",pKaH1,0.5,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"furo[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6758,Oc1occ2c1CCCN2,"InChI=1S/C7H9NO2/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2",pKa1,9.85,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"furo[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp6759,COc1occ2c1CCCN2,"InChI=1S/C8H11NO2/c1-10-8-6-3-2-4-9-7(6)5-11-8/h5,9H,2-4H2,1H3",pKaH1,1.56,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"furo[3,4-b]pyridine, 1,3-dihydro-5-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6760,CC1CCNC2=COC(=O)C21,"InChI=1S/C8H11NO2/c1-5-2-3-9-6-4-11-8(10)7(5)6/h4-5,7,9H,2-3H2,1H3",pKaH1,0.01,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"furo[3,4-b]pyridine, 1,3,4,5-tetrahydro-4-methyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6761,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKaH1,1.32,20,,O6,Approximate,G19,,,1H-Indazole,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6762,c1n[nH]c2c1CCCC2,"InChI=1S/C7H10N2/c1-2-4-7-6(3-1)5-8-9-7/h5H,1-4H2,(H,8,9)",pKaH1,4.01,20,,E3bg,Approximate,E16,,,"indazole, 4,5,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6763,Cc1n[nH]c2c1CCCC2,"InChI=1S/C8H12N2/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H2,1H3,(H,9,10)",pKaH1,4.65,20,,E3bg,Approximate,E16,,,"indazole, 4,5,6,7-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6764b,N1CCC[C@@H]2NCCC[C@@H]12,"InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8+",pKaH1,10.16,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6764b,N1CCC[C@@H]2NCCC[C@@H]12,"InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8+",pKaH2,6.86,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6764a,N1CCC[C@@H]2NCCC[C@H]12,"InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8-/m0/s1",pKaH1,10.31,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6764a,N1CCC[C@@H]2NCCC[C@H]12,"InChI=1S/C8H16N2/c1-3-7-8(9-5-1)4-2-6-10-7/h7-10H,1-6H2/t7-,8-/m0/s1",pKaH2,6.65,20,C=0.05M,E3bg,Approximate,A42,,,"1,5-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6765,O=[N+]([O-])c1cnc2cccnc2c1,InChI=1S/C8H5N3O2/c12-11(13)6-4-8-7(10-5-6)2-1-3-9-8/h1-5H,pKaH1,0.63,20,,O6,Approximate,A12,,,"1,5-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6766,c1cnc2c(c1)NCCC2,"InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2",pKaH1,6.96,20,"C=5x10-5M, - I=0.01",O5,Approximate,A42,,,"1,5-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6766,c1cnc2c(c1)NCCC2,"InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2",pKaH2,-1.35,20,C=5x10-5M. - Ho scale,O6,Uncertain,A42,,,"1,5-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6767b,N1CCC[C@@H]2CNCC[C@@H]12,"InChI=1S/C8H16N2/c1-2-7-6-9-5-3-8(7)10-4-1/h7-10H,1-6H2/t7-,8-/m1/s1",pKaH1,10.68,20,C=0.1M,E3bg,Approximate,A42,,,"1,6-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6767b,N1CCC[C@@H]2CNCC[C@@H]12,"InChI=1S/C8H16N2/c1-2-7-6-9-5-3-8(7)10-4-1/h7-10H,1-6H2/t7-,8-/m1/s1",pKaH2,8.18,20,C=0.1M,E3bg,Approximate,A42,,,"1,6-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6768,O=[N+]([O-])c1cnc2ccncc2c1,InChI=1S/C8H5N3O2/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7/h1-5H,pKaH1,2.27,20,equilibrium pK value; cation covalently hydrated,O5,Approximate,A12,,,"1,6-Naphthyridine, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6769,O=[N+]([O-])c1cncc2cccnc12,InChI=1S/C8H5N3O2/c12-11(13)7-5-9-4-6-2-1-3-10-8(6)7/h1-5H,pKaH1,2.54,20,equilibrium pK value; cation covalently hydrated,O5,Approximate,A12,,,"1,6-Naphthyridine, 8-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6770,c1cc2c(cn1)CCCN2,"InChI=1S/C8H10N2/c1-2-7-6-9-5-3-8(7)10-4-1/h3,5-6,10H,1-2,4H2",pKaH1,10.19,20,"C=2x10-5M, I=0.01",O5,Approximate,A42,,,"1,6-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6771,C1CNC2CNCCC2C1,"InChI=1S/C8H16N2/c1-2-7-3-5-9-6-8(7)10-4-1/h7-10H,1-6H2",pKaH1,10.16,20,"C=0.1M, trans-isomer",E3bg,Approximate,A42,,,"1,7-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6771,C1CNC2CNCCC2C1,"InChI=1S/C8H16N2/c1-2-7-3-5-9-6-8(7)10-4-1/h7-10H,1-6H2",pKaH2,7.07,20,"C=0.1M, trans-isomer",E3bg,Approximate,A42,,,"1,7-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6772,c1cc2c(cn1)NCCC2,"InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h3,5-6,10H,1-2,4H2",pKaH1,7.08,20,"C=10-5M, I=0.01",O5,Approximate,A42,,,"1,7-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6772,c1cc2c(cn1)NCCC2,"InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h3,5-6,10H,1-2,4H2",pKaH2,-1.35,20,"C=10-5M, Ho scale",O6,Uncertain,A42,,,"1,7-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6773,c1cnc2c(c1)CCNC2,"InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-2,4,9H,3,5-6H2",pKaH1,8.56,20,"C=3x10-4M, I=0.01",O5,Approximate,A42,,,"1,7-Naphthyridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6773,c1cnc2c(c1)CCNC2,"InChI=1S/C8H10N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-2,4,9H,3,5-6H2",pKaH2,2.48,20,"C=3x10-4M, I=0.01",O5,Approximate,A42,,,"1,7-Naphthyridine, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6774,C1CNC2NCCCC2C1,"InChI=1S/C8H16N2/c1-3-7-4-2-6-10-8(7)9-5-1/h7-10H,1-6H2",pKaH1,9.36,20,"C=0.01M, trans-isomer",E3bg,Approximate,A42,,,"1,8-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6774,C1CNC2NCCCC2C1,"InChI=1S/C8H16N2/c1-3-7-4-2-6-10-8(7)9-5-1/h7-10H,1-6H2",pKaH2,4.82,20,"C=0.01M, trans-isomer",E3bg,Approximate,A42,,,"1,8-Naphthyridine, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6775,c1cnc2c(c1)CCCN2,"InChI=1S/C8H10N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1,3,5H,2,4,6H2,(H,9,10)",pKaH1,7.61,20,"C=6x10-5M, I=0.01",O5,Approximate,A42,,,"1,8-Naphthyridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6776,NNc1nncc2ccccc12,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",pKaH1,7.25,22,I=0.1(KCl),E3bg,Uncertain,F1,,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,22+2, +perrin_supp6776,NNc1nncc2ccccc12,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",pKaH2,2.9,22,I=0.1(KCl),E3bg,Uncertain,F1,,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,22+2, +perrin_supp6776,NNc1nncc2ccccc12,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",pKb,6.9,,I=0.1(KCl),E,,E25,,,"phthalazine, 1-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, +perrin_supp6777,Cc1cc(O)nc2c1CCCO2,"InChI=1S/C9H11NO2/c1-6-5-8(11)10-9-7(6)3-2-4-12-9/h5H,2-4H2,1H3,(H,10,11)",pKaH1,1.94,20,"C=10-4m, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6777,Cc1cc(O)nc2c1CCCO2,"InChI=1S/C9H11NO2/c1-6-5-8(11)10-9-7(6)3-2-4-12-9/h5H,2-4H2,1H3,(H,10,11)",pKa1,10.17,20,"C=10-4M, I=0.01",O5,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6778,COc1cc(C)c2c(n1)OCCC2,"InChI=1S/C10H13NO2/c1-7-6-9(12-2)11-10-8(7)4-3-5-13-10/h6H,3-5H2,1-2H3",pKaH1,3.04,20,"C=10-4M, I=0.01",O5,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4-dihydro-7-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6779,Cc1cc(=O)n(C)c2c1CCCO2,"InChI=1S/C10H13NO2/c1-7-6-9(12)11(2)10-8(7)4-3-5-13-10/h6H,3-5H2,1-2H3",pKaH1,1.65,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45a,,,"pyrano[2,3-b]pyridine, 3,4,7,8-tetrahydro-5,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6780,O=C1CC(=O)N2CCCCC2=N1,InChI=1S/C8H10N2O2/c11-7-5-8(12)10-4-2-1-3-6(10)9-7/h1-5H2,pKaH1,-0.24,23,,O6,Uncertain,K13,,,"pyrido[1,2-a]pyrimidine-2,4-dione, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp6780,O=C1CC(=O)N2CCCCC2=N1,InChI=1S/C8H10N2O2/c11-7-5-8(12)10-4-2-1-3-6(10)9-7/h1-5H2,pKa1,7.07,23,,O5,Uncertain,K13,,,"pyrido[1,2-a]pyrimidine-2,4-dione, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+1, +perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,2.01,4.3,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,1.97,12.1,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,1.95,20,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1,1.94,29.5,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1(eq),3.89,4.3,"equilibrium pK, cation covalently hydrated, I=0.01",O5,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1(eq),3.66,12.1,"equilibrium pK, cation covalently hydrated, I=0.01",O5,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH1(eq),3.43,29.5,"equilibrium pK, cation covalently hydrated, I=0.01",O5,Approximate,B112,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6782,c1ccc2ncncc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,pKaH2,-4.51,20,in aq. H2SO4 solutions,O6,Uncertain,B70,,,Quinazoline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6783,Nc1ncc2ccccc2n1,"InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11)",pKaH1,4.81,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6784,COc1cccc2nc(N)ncc12,"InChI=1S/C9H9N3O/c1-13-8-4-2-3-7-6(8)5-11-9(10)12-7/h2-5H,1H3,(H2,10,11,12)",pKaH1,4.83,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6785,COc1ccc2nc(N)ncc2c1,"InChI=1S/C9H9N3O/c1-13-7-2-3-8-6(4-7)5-11-9(10)12-8/h2-5H,1H3,(H2,10,11,12)",pKaH1,4.72,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6786,COc1ccc2cnc(N)nc2c1,"InChI=1S/C9H9N3O/c1-13-7-3-2-6-5-11-9(10)12-8(6)4-7/h2-5H,1H3,(H2,10,11,12)",pKaH1,5.01,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6787,COc1cccc2cnc(N)nc12,"InChI=1S/C9H9N3O/c1-13-7-4-2-3-6-5-11-9(10)12-8(6)7/h2-5H,1H3,(H2,10,11,12)",pKaH1,4.58,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2-amino-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6788,Cc1nc(N)nc2ccccc12,"InChI=1S/C9H9N3/c1-6-7-4-2-3-5-8(7)12-9(10)11-6/h2-5H,1H3,(H2,10,11,12)",pKaH1,5.31,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6789,CC(C)(C)c1ncc2ccccc2n1,"InChI=1S/C12H14N2/c1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11/h4-8H,1-3H3",pKaH1,4.12,20,"I=0.01, cation equilibrium pK, covalently hydrated",O5,Approximate,A45,,,"quinazoline, 2-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6790,CC(C)(C)c1ncnc2ccccc12,"InChI=1S/C12H14N2/c1-12(2,3)11-9-6-4-5-7-10(9)13-8-14-11/h4-8H,1-3H3",pKaH1,9.34,20,C=0.005M,E3bg,Approximate,A44,,,"quinazoline, 4-t-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6791,CC(C)(C)C1=Nc2ccccc2C(O)N1,"InChI=1S/C12H16N2O/c1-12(2,3)11-13-9-7-5-4-6-8(9)10(15)14-11/h4-7,10,15H,1-3H3,(H,13,14)",pKaH1,8.38,4,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-t-butylquinazoline",O5,Approximate,A46,,,"quinazoline, 2-t-butyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6792,Cc1nc(C(C)(C)C)nc2ccccc12,"InChI=1S/C13H16N2/c1-9-10-7-5-6-8-11(10)15-12(14-9)13(2,3)4/h5-8H,1-4H3",pKaH1,3.82,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-t-butyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6793,NC(=O)c1ncc2ccccc2n1,"InChI=1S/C9H7N3O/c10-8(13)9-11-5-6-3-1-2-4-7(6)12-9/h1-5H,(H2,10,13)",pKaH1,0.53,20,pK of “anhydrous” species,,,B47,,,"quinazoline, 2-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6794,NC(=O)c1ncnc2ccccc12,"InChI=1S/C9H7N3O/c10-9(13)8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H2,10,13)",pKaH1,0.5,20,"true pK, from rapid reaction measurements",O6,Approximate,B112,,,"quinazoline, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6794,NC(=O)c1ncnc2ccccc12,"InChI=1S/C9H7N3O/c10-9(13)8-6-3-1-2-4-7(6)11-5-12-8/h1-5H,(H2,10,13)",pKaH1(eq),3.35,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6795,NC(=O)C1(O)NC=Nc2ccccc21,"InChI=1S/C9H9N3O2/c10-8(13)9(14)6-3-1-2-4-7(6)11-5-12-9/h1-5,14H,(H2,10,13)(H,11,12)",pKaH1,6.88,20,"I=0.01, rapid-flow - method, neutral molecule reverts quickly to 4-carbamoylquinazoline",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6796,CC1=Nc2ccc(C)cc2C(O)(C(N)=O)N1,"InChI=1S/C11H13N3O2/c1-6-3-4-9-8(5-6)11(16,10(12)15)14-7(2)13-9/h3-5,16H,1-2H3,(H2,12,15)(H,13,14)",pKaH1,7.77,20,"I=0.01, rapid-flow - method, neutral molecule reverts quickly to 4-carbamoyl-2,6-dimethylquinazoline",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6797,CC1=Nc2ccccc2C(O)(C(N)=O)N1,"InChI=1S/C10H11N3O2/c1-6-12-8-5-3-2-4-7(8)10(15,13-6)9(11)14/h2-5,15H,1H3,(H2,11,14)(H,12,13)",pKaH1,7.57,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 4-carbamoyl-2-methylquinazoline -",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6798,Cc1ccc2nc(C)nc(C(N)=O)c2c1,"InChI=1S/C11H11N3O/c1-6-3-4-9-8(5-6)10(11(12)15)14-7(2)13-9/h3-5H,1-2H3,(H2,12,15)",pKaH1,1.79,20,"true pK, from rapid-reaction measurements equilibrium pK, cation covalently hydrated",O6,Approximate,B112,,,"quinazoline, 4-carbamoyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6798,Cc1ccc2nc(C)nc(C(N)=O)c2c1,"InChI=1S/C11H11N3O/c1-6-3-4-9-8(5-6)10(11(12)15)14-7(2)13-9/h3-5H,1-2H3,(H2,12,15)",pKaH1,4.16,20,"true pK, from rapid-reaction measurements equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6799,CC1=Nc2ccc(F)cc2C(O)(C(N)=O)N1,"InChI=1S/C10H10FN3O2/c1-5-13-8-3-2-6(11)4-7(8)10(16,14-5)9(12)15/h2-4,16H,1H3,(H2,12,15)(H,13,14)",pKaH1,7.13,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 4-carbamoyl-6-fluoro-2-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 4-carbamoyl-6-fluoro-3,4-dihydro-4-hydroxy 2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6800,Cc1nc(C(N)=O)c2cc(F)ccc2n1,"InChI=1S/C10H8FN3O/c1-5-13-8-3-2-6(11)4-7(8)9(14-5)10(12)15/h2-4H,1H3,(H2,12,15)",pKaH1,1.03,20,"true pK, from rapid-reaction measurements",O6,Approximate,B112,,,"quinazoline, 4-carbamoyl-6-fluoro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6800,Cc1nc(C(N)=O)c2cc(F)ccc2n1,"InChI=1S/C10H8FN3O/c1-5-13-8-3-2-6(11)4-7(8)9(14-5)10(12)15/h2-4H,1H3,(H2,12,15)",pKaH1(eq),4.13,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-6-fluoro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6801,Cc1nc(C(N)=O)c2ccccc2n1,"InChI=1S/C10H9N3O/c1-6-12-8-5-3-2-4-7(8)9(13-6)10(11)14/h2-5H,1H3,(H2,11,14)",pKaH1,1.57,20,"true pK, from rapid-reaction measurements",O6,Uncertain,B112,,,"quinazoline, 4-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6801,Cc1nc(C(N)=O)c2ccccc2n1,"InChI=1S/C10H9N3O/c1-6-12-8-5-3-2-4-7(8)9(13-6)10(11)14/h2-5H,1H3,(H2,11,14)",pKaH1(eq),4.36,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,B112,,,"quinazoline, 4-carbamoyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6802,O=C(O)c1ncnc2ccccc12,"InChI=1S/C9H6N2O2/c12-9(13)8-6-3-1-2-4-7(6)10-5-11-8/h1-5H,(H,12,13)",pKaH1,3.4,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 4-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6803,O=C(O)C1(O)NC=Nc2ccccc21,"InChI=1S/C9H8N2O3/c12-8(13)9(14)6-3-1-2-4-7(6)10-5-11-9/h1-5,14H,(H,10,11)(H,12,13)",pKaH1,7.82,20,"I=0.01, rapid-flow method, species quickly reverts to 4-carboxyquinazoline",O5,Uncertain,A46,,,"quinazoline, 4-carboxy-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6804,Clc1ncc2ccccc2n1,InChI=1S/C8H5ClN2/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,pKaH1,-1.6,20,,O6,Uncertain,A45,,,"quinazoline, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6805,OC1NC=Nc2cccc(Cl)c21,"InChI=1S/C8H7ClN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)",pKaH1,6.95,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 5-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6806,OC1NC=Nc2ccc(Cl)cc21,"InChI=1S/C8H7ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4,8,12H,(H,10,11)",pKaH1,7.15,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 6-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6807,OC1NC=Nc2cc(Cl)ccc21,"InChI=1S/C8H7ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4,8,12H,(H,10,11)",pKaH1,7,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 7-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6808,OC1NC=Nc2c(Cl)cccc21,"InChI=1S/C8H7ClN2O/c9-6-3-1-2-5-7(6)10-4-11-8(5)12/h1-4,8,12H,(H,10,11)",pKaH1,6.55,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-chloroquinazoline",O5,Approximate,A46,,,"quinazoline, 8-chloro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6809,ClCc1ncc2ccccc2n1,"InChI=1S/C9H7ClN2/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6H,5H2",pKaH1,1.81,20,"Ho scale, aq. HCl solutions",O6,Approximate,A45,,,"quinazoline, 2-chloromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6810,Cc1nc(Cl)nc2ccccc12,"InChI=1S/C9H7ClN2/c1-6-7-4-2-3-5-8(7)12-9(10)11-6/h2-5H,1H3",pKaH1,-0.75,20,,O6,Uncertain,A45,,,"quinazoline, 2-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6811,N#Cc1ncc2ccccc2n1,"InChI=1S/C9H5N3/c10-5-9-11-6-7-3-1-2-4-8(7)12-9/h1-4,6H",pKaH1,-2.56,20,pK of “anhydrous” species,,,B47,,,"quinazoline, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6812b,N1CNC[C@@H]2CCCC[C@@H]12,"InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8+/m0/s1",pKaH1,9.37,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6812b,N1CNC[C@@H]2CCCC[C@@H]12,"InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8+/m0/s1",pKaH2,2.7,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6812a,N1CNC[C@@H]2CCCC[C@H]12,"InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8-/m0/s1",pKaH1,9.31,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6812a,N1CNC[C@@H]2CCCC[C@H]12,"InChI=1S/C8H16N2/c1-2-4-8-7(3-1)5-9-6-10-8/h7-10H,1-6H2/t7-,8-/m0/s1",pKaH2,2.85,20,,E3bg,Approximate,A43,,,"quinazoline, decahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6813,Nc1nc(N)c2ccccc2n1,"InChI=1S/C8H8N4/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H,(H4,9,10,11,12)",pKaH1,7.96,20,,O5,Approximate,R25,,,"quinazoline, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6814,Nc1nc(N)c2c(Cl)ccc(Cl)c2n1,"InChI=1S/C8H6Cl2N4/c9-3-1-2-4(10)6-5(3)7(11)14-8(12)13-6/h1-2H,(H4,11,12,13,14)",pKaH1,6.07,20,,O5,Approximate,R25,,,"quinazoline, 2,4-diamino-5,8-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6815,CCc1cccc2c(N)nc(N)nc12,"InChI=1S/C10H12N4/c1-2-6-4-3-5-7-8(6)13-10(12)14-9(7)11/h3-5H,2H2,1H3,(H4,11,12,13,14)",pKaH1,8.29,20,,O5,Approximate,R25,,,"quinazoline, 2,4-diamino-8-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6816,ClC(Cl)c1ncc2ccccc2n1,"InChI=1S/C9H6Cl2N2/c10-8(11)9-12-5-6-3-1-2-4-7(6)13-9/h1-5,8H",pKaH1,-0.87,20,,O6,Uncertain,A45,,,"quinazoline, 2-dichloromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6817,Cc1nc(C(Cl)Cl)nc2ccccc12,"InChI=1S/C10H8Cl2N2/c1-6-7-4-2-3-5-8(7)14-10(13-6)9(11)12/h2-5,9H,1H3",pKaH1,0.11,20,,O6,Uncertain,A45,,,"quinazoline, 2-dichloromethyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6818,CC1=Nc2ccc(C)cc2C(O)N1,"InChI=1S/C10H12N2O/c1-6-3-4-9-8(5-6)10(13)12-7(2)11-9/h3-5,10,13H,1-2H3,(H,11,12)",pKaH1,8.65,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2,6-dimethylquinazoline-",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6819,CC(C)C1=Nc2ccccc2C(O)N1,"InChI=1S/C11H14N2O/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h3-7,11,14H,1-2H3,(H,12,13)",pKaH1,8.41,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to, 2-isopropylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6820,COc1cccc2c1C(O)NC=N2,"InChI=1S/C9H10N2O2/c1-13-7-4-2-3-6-8(7)9(12)11-5-10-6/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.71,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-methoxyquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6821,COc1ccc2c(c1)C(O)NC=N2,"InChI=1S/C9H10N2O2/c1-13-6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5,9,12H,1H3,(H,10,11)",pKaH1,8.05,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-methoxyquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6822,COc1ccc2c(c1)N=CNC2O,"InChI=1S/C9H10N2O2/c1-13-6-2-3-7-8(4-6)10-5-11-9(7)12/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.35,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methoxyquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6823,COc1cccc2c1N=CNC2O,"InChI=1S/C9H10N2O2/c1-13-7-4-2-3-6-8(7)10-5-11-9(6)12/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.82,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-methoxyquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6824,COc1ccc2c(c1)N=C(C)NC2O,"InChI=1S/C10H12N2O2/c1-6-11-9-5-7(14-2)3-4-8(9)10(13)12-6/h3-5,10,13H,1-2H3,(H,11,12)",pKaH1,8.38,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methoxy-2-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6825,CC1=Nc2ccccc2C(O)N1,"InChI=1S/C9H10N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5,9,12H,1H3,(H,10,11)",pKaH1,8.31,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-methylquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6826,Cc1cccc2c1C(O)NC=N2,"InChI=1S/C9H10N2O/c1-6-3-2-4-7-8(6)9(12)11-5-10-7/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.89,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-methylquinazoline",O5,Uncertain,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6827,Cc1ccc2c(c1)N=CNC2O,"InChI=1S/C9H10N2O/c1-6-2-3-7-8(4-6)10-5-11-9(7)12/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.88,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6828,Cc1cccc2c1N=CNC2O,"InChI=1S/C9H10N2O/c1-6-3-2-4-7-8(6)10-5-11-9(7)12/h2-5,9,12H,1H3,(H,10,11)",pKaH1,7.85,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-methylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6829,O=[N+]([O-])c1cccc2c1C(O)NC=N2,"InChI=1S/C8H7N3O3/c12-8-7-5(9-4-10-8)2-1-3-6(7)11(13)14/h1-4,8,12H,(H,9,10)",pKaH1,6.43,20,"Measurements extrapolated to zero time, rapid-reaction technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6830,O=[N+]([O-])c1ccc2c(c1)C(O)NC=N2,"InChI=1S/C8H7N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-4,8,12H,(H,9,10)",pKaH1,7.02,20,"Measurements extrapolated to zero time, rapid-reaction technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6831,O=[N+]([O-])c1ccc2c(c1)N=CNC2O,"InChI=1S/C8H7N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4,8,12H,(H,9,10)",pKaH1,6.15,20,"Measurements extrapolated to zero time, rapid-reaction technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6832,O=[N+]([O-])c1cccc2c1N=CNC2O,"InChI=1S/C8H7N3O3/c12-8-5-2-1-3-6(11(13)14)7(5)9-4-10-8/h1-4,8,12H,(H,9,10)",pKaH1,6,20,"Measurements extrapolated to zero time, rapid-reaction - technique",O5,Approximate,A40,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6833,OC1NC=Nc2cccc(C(F)(F)F)c21,"InChI=1S/C9H7F3N2O/c10-9(11,12)5-2-1-3-6-7(5)8(15)14-4-13-6/h1-4,8,15H,(H,13,14)",pKaH1,6.9,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6834,OC1NC=Nc2ccc(C(F)(F)F)cc21,"InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-7-6(3-5)8(15)14-4-13-7/h1-4,8,15H,(H,13,14)",pKaH1,6.75,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6835,OC1NC=Nc2cc(C(F)(F)F)ccc21,"InChI=1S/C9H7F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-4-14-8(6)15/h1-4,8,15H,(H,13,14)",pKaH1,6.85,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6836,OC1NC=Nc2c1cccc2C(F)(F)F,"InChI=1S/C9H7F3N2O/c10-9(11,12)6-3-1-2-5-7(6)13-4-14-8(5)15/h1-4,8,15H,(H,13,14)",pKaH1,6,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 8-trifluoromethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6837,CC1=Nc2ccc(C)cc2C(C)(O)N1,"InChI=1S/C11H14N2O/c1-7-4-5-10-9(6-7)11(3,14)13-8(2)12-10/h4-6,14H,1-3H3,(H,12,13)",pKaH1,9.22,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2,4,6-trimethylquinazoline",O5,Approximate,A46,,,"quinazoline, 3,4-dihydro-4-hydroxy-2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6838,COc1cccc2nc(=N)n(C)cc12,"InChI=1S/C10H11N3O/c1-13-6-7-8(12-10(13)11)4-3-5-9(7)14-2/h3-6,11H,1-2H3",pKaH1,10.23,20,Rapid-reaction measurements; neutral molecule unstable,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-5-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6839,COc1ccc2nc(=N)n(C)cc2c1,"InChI=1S/C10H11N3O/c1-13-6-7-5-8(14-2)3-4-9(7)12-10(13)11/h3-6,11H,1-2H3",pKaH1,10.63,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-6-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6840,COc1ccc2cn(C)c(=N)nc2c1,"InChI=1S/C10H11N3O/c1-13-6-7-3-4-8(14-2)5-9(7)12-10(13)11/h3-6,11H,1-2H3",pKaH1,10.51,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-7-methoxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6841,Cn1cnc(=N)c2ccccc21,"InChI=1S/C9H9N3/c1-12-6-11-9(10)7-4-2-3-5-8(7)12/h2-6,10H,1H3",pKaH1,11.15,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 1,4-dihydro-4-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6842,Cn1cc2ccccc2nc1=N,"InChI=1S/C9H9N3/c1-12-6-7-4-2-3-5-8(7)11-9(12)10/h2-6,10H,1H3",pKaH1,10.26,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 2,3-dihydro-2-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6843,CC(C)C1NC=Nc2ccccc21,"InChI=1S/C11H14N2/c1-8(2)11-9-5-3-4-6-10(9)12-7-13-11/h3-8,11H,1-2H3,(H,12,13)",pKaH1,9.16,20,I=0.01,O5,Approximate,A44,,,"quinazoline, 3,4-dihydro-4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6844,Cc1ccc2nc(C)ncc2c1,"InChI=1S/C10H10N2/c1-7-3-4-10-9(5-7)6-11-8(2)12-10/h3-6H,1-2H3",pKaH1,4.41,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6845,Cc1cccc2ncnc(C)c12,"InChI=1S/C10H10N2/c1-7-4-3-5-9-10(7)8(2)11-6-12-9/h3-6H,1-2H3",pKaH1,4.11,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A44,,,"quinazoline, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6846,CN(C)c1ncc2ccccc2n1,"InChI=1S/C10H11N3/c1-13(2)10-11-7-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3",pKaH1,5.2,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6847,Cc1nc(N(C)C)nc2ccccc12,"InChI=1S/C11H13N3/c1-8-9-6-4-5-7-10(9)13-11(12-8)14(2)3/h4-7H,1-3H3",pKaH1,6.08,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-dimethylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6848,CCc1ncc2ccccc2n1,"InChI=1S/C10H10N2/c1-2-10-11-7-8-5-3-4-6-9(8)12-10/h3-7H,2H2,1H3",pKaH1,2.9,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6848,CCc1ncc2ccccc2n1,"InChI=1S/C10H10N2/c1-2-10-11-7-8-5-3-4-6-9(8)12-10/h3-7H,2H2,1H3",pKaH1(eq),4.5,20,"C=0.001M, equilibrium pK, cation covalently hydrated",E3bg,Approximate,A45,,,"quinazoline, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6849,CCc1ncnc2ccccc12,"InChI=1S/C10H10N2/c1-2-9-8-5-3-4-6-10(8)12-7-11-9/h3-7H,2H2,1H3",pKaH1,2.77,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6849,CCc1ncnc2ccccc12,"InChI=1S/C10H10N2/c1-2-9-8-5-3-4-6-10(8)12-7-11-9/h3-7H,2H2,1H3",pKaH1,3.02,20,"equilibrium pK, I=0.01",O5,Approximate,A44,,,"quinazoline, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6850,CCC1NC=Nc2ccccc21,"InChI=1S/C10H12N2/c1-2-9-8-5-3-4-6-10(8)12-7-11-9/h3-7,9H,2H2,1H3,(H,11,12)",pKaH1,9.16,20,I=0.01,O5,Approximate,A44,,,"quinazoline, 4-ethyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6851,CCC1=Nc2ccccc2C(O)N1,"InChI=1S/C10H12N2O/c1-2-9-11-8-6-4-3-5-7(8)10(13)12-9/h3-6,10,13H,2H2,1H3,(H,11,12)",pKaH1,8.41,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 2-ethylquinazoline",O5,Uncertain,A46,,,"quinazoline, 2-ethyl-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6852,CCSc1ccc2cncnc2c1,"InChI=1S/C10H10N2S/c1-2-13-9-4-3-8-6-11-7-12-10(8)5-9/h3-7H,2H2,1H3",pKaH1,3.11,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6853,CCSc1ccc2c(c1)N=CNC2O,"InChI=1S/C10H12N2OS/c1-2-14-7-3-4-8-9(5-7)11-6-12-10(8)13/h3-6,10,13H,2H2,1H3,(H,11,12)",pKaH1,7.47,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-ethylthioquinazoline",O5,Uncertain,A46,,,"quinazoline, 7-ethylthio-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6854,Fc1cccc2ncncc12,InChI=1S/C8H5FN2/c9-7-2-1-3-8-6(7)4-10-5-11-8/h1-5H,pKaH1,3.85,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6855,Fc1ccc2ncncc2c1,InChI=1S/C8H5FN2/c9-7-1-2-8-6(3-7)4-10-5-11-8/h1-5H,pKaH1,3.42,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 6-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6856,Fc1ccc2cncnc2c1,InChI=1S/C8H5FN2/c9-7-2-1-6-4-10-5-11-8(6)3-7/h1-5H,pKaH1,3.1,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6857,OC1NC=Nc2cccc(F)c21,"InChI=1S/C8H7FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4,8,12H,(H,10,11)",pKaH1,6.9,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 5-fluoroquinazoline",O5,Approximate,A46,,,"quinazoline, 5-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6858,OC1NC=Nc2ccc(F)cc21,"InChI=1S/C8H7FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4,8,12H,(H,10,11)",pKaH1,7.23,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 6-fluoroquinazoline",O5,Approximate,A46,,,"quinazoline, 6-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6859,OC1NC=Nc2cc(F)ccc21,"InChI=1S/C8H7FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4,8,12H,(H,10,11)",pKaH1,7.11,20,"I=0.01, rapid-flow method, neutral molecule reverts quickly to 7-fluoroquinazoline",O5,Approximate,A46,,,"quinazoline, 7-fluoro-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6860,CC1=Nc2ccc(F)cc2C(O)N1,"InChI=1S/C9H9FN2O/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4,9,13H,1H3,(H,11,12)",pKaH1,8.06,20,"I=0.01.rapid-flow method, neutral molecule reverts quickly to, 6-fluoro-2-methylquinazoline",O5,Uncertain,A46,,,"quinazoline, 6-fluoro-3,4-dihydro-4-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6861,CC(C)c1ncc2ccccc2n1,"InChI=1S/C11H12N2/c1-8(2)11-12-7-9-5-3-4-6-10(9)13-11/h3-8H,1-2H3",pKaH1,4.27,20,"C=0.0025M, equilibrium pK, cation covalently hydrated",E3bg,Approximate,A45,,,"quinazoline, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6862,CC(C)c1ncnc2ccccc12,"InChI=1S/C11H12N2/c1-8(2)11-9-5-3-4-6-10(9)12-7-13-11/h3-8H,1-2H3",pKaH1,2.76,20,"true pK, from rapid-reaction - measurements",O5,Approximate,B111,,,"quinazoline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6862,CC(C)c1ncnc2ccccc12,"InChI=1S/C11H12N2/c1-8(2)11-9-5-3-4-6-10(9)12-7-13-11/h3-8H,1-2H3",pKaH1,3.01,20,equilibrium pK,O5,Approximate,A44,,,"quinazoline, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6863,COc1ncc2ccccc2n1,"InChI=1S/C9H8N2O/c1-12-9-10-6-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,1.6,20,"Ho scale, aq. HCl solutions",O6,Approximate,A45,,,"quinazoline, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp6864,COc1cccc2ncncc12,"InChI=1S/C9H8N2O/c1-12-9-4-2-3-8-7(9)5-10-6-11-8/h2-6H,1H3",pKaH1,2.32,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6865,COc1ccc2ncncc2c1,"InChI=1S/C9H8N2O/c1-12-8-2-3-9-7(4-8)5-10-6-11-9/h2-6H,1H3",pKaH1,2.1,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 6-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6866,COc1ccc2cncnc2c1,"InChI=1S/C9H8N2O/c1-12-8-3-2-7-5-10-6-11-9(7)4-8/h2-6H,1H3",pKaH1,2.81,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6867,COc1cccc2cncnc12,"InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,1.93,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6867,COc1cccc2cncnc12,"InChI=1S/C9H8N2O/c1-12-8-4-2-3-7-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,3.51,20,"equilibrium pK, cation covalently hydrated",E3bg,Approximate,A46,,,"quinazoline, 8-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6868,COc1nc(C)c2ccccc2n1,"InChI=1S/C10H10N2O/c1-7-8-5-3-4-6-9(8)12-10(11-7)13-2/h3-6H,1-2H3",pKaH1,2.27,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6869,COc1ccc2cncnc2c1C,"InChI=1S/C10H10N2O/c1-7-9(13-2)4-3-8-5-11-6-12-10(7)8/h3-6H,1-2H3",pKaH1,3.78,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-methoxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6870,CNc1ncc2cc(OC)ccc2n1,"InChI=1S/C10H11N3O/c1-11-10-12-6-7-5-8(14-2)3-4-9(7)13-10/h3-6H,1-2H3,(H,11,12,13)",pKaH1,4.93,20,I=0.01,O5,Approximate,B77,,,"quinazoline, 6-methoxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6871,Cc1ncc2ccccc2n1,"InChI=1S/C9H8N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-6H,1H3",pKaH1,2.95,20,"true pK, from rapid-reaction - measurements",O5,Uncertain,B112,,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6871,Cc1ncc2ccccc2n1,"InChI=1S/C9H8N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h2-6H,1H3",pKaH1,4.52,20,"C=0.001M, equilibrium pK, cation covalently hydrated",E3bg,Approximate,A46,,,"quinazoline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6872,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH1,2.75,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6872,Cc1ncnc2ccccc12,"InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3",pKaH1,2.78,20,"I=0.01, equilibrium pK, cation covalently hydrated",O5,Approximate,A44,,,"quinazoline, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6873,Cc1cccc2ncncc12,"InChI=1S/C9H8N2/c1-7-3-2-4-9-8(7)5-10-6-11-9/h2-6H,1H3",pKaH1,2.26,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6874,Cc1ccc2ncncc2c1,"InChI=1S/C9H8N2/c1-7-2-3-9-8(4-7)5-10-6-11-9/h2-6H,1H3",pKaH1,2.13,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"quinazoline, 6-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6875,Cc1ccc2cncnc2c1,"InChI=1S/C9H8N2/c1-7-2-3-8-5-10-6-11-9(8)4-7/h2-6H,1H3",pKaH1,2.49,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6876,Cc1cccc2cncnc12,"InChI=1S/C9H8N2/c1-7-3-2-4-8-5-10-6-11-9(7)8/h2-6H,1H3",pKaH1,2.12,20,"true pK, from rapid-reaction measurements",O5,Uncertain,B111,,,"quinazoline, 8-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6877,CNc1ncc2ccccc2n1,"InChI=1S/C9H9N3/c1-10-9-11-6-7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,10,11,12)",pKaH1,4.97,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6878,CNc1nc(C)c2ccccc2n1,"InChI=1S/C10H11N3/c1-7-8-5-3-4-6-9(8)13-10(11-2)12-7/h3-6H,1-2H3,(H,11,12,13)",pKaH1,5.43,20,I=0.01,O5,Approximate,A45,,,"quinazoline, 4-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6879,CSc1nc(C)c2ccccc2n1,"InChI=1S/C10H10N2S/c1-7-8-5-3-4-6-9(8)12-10(11-7)13-2/h3-6H,1-2H3",pKaH1,1.85,20,I=0.01,O6,Approximate,A45,,,"quinazoline, 4-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6880,Cc1nc(C(F)(F)F)nc2ccccc12,"InChI=1S/C10H7F3N2/c1-6-7-4-2-3-5-8(7)15-9(14-6)10(11,12)13/h2-5H,1H3",pKaH1,-1.75,20,I=0.01,O6,Uncertain,A45,,,"quinazoline, 4-methyl-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6881,c1ncc2c(n1)CCCC2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h5-6H,1-4H2",pKaH1,2.75,20,I=0.01,O5,Approximate,A43,,,"quinazoline, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp6882,FC(F)(F)c1ncc2ccccc2n1,"InChI=1S/C9H5F3N2/c10-9(11,12)8-13-5-6-3-1-2-4-7(6)14-8/h1-5H",pKaH1,-2.23,20,,O6,Uncertain,A45,,,"quinazoline, 2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6883,FC(F)(F)c1cccc2ncncc12,"InChI=1S/C9H5F3N2/c10-9(11,12)7-2-1-3-8-6(7)4-13-5-14-8/h1-5H",pKaH1,3.2,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6884,FC(F)(F)c1ccc2ncncc2c1,"InChI=1S/C9H5F3N2/c10-9(11,12)7-1-2-8-6(3-7)4-13-5-14-8/h1-5H",pKaH1,3.96,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6885,FC(F)(F)c1ccc2cncnc2c1,"InChI=1S/C9H5F3N2/c10-9(11,12)7-2-1-6-4-13-5-14-8(6)3-7/h1-5H",pKaH1,3.9,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 7-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6886,FC(F)(F)c1cccc2cncnc12,"InChI=1S/C9H5F3N2/c10-9(11,12)7-3-1-2-6-4-13-5-14-8(6)7/h1-5H",pKaH1,2.38,20,"I=0.01, , equilibrium pK, cation covalently hydrated",O5,Approximate,A46,,,"quinazoline, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6887,Cc1nc(C)c2c(C)cccc2n1,"InChI=1S/C11H12N2/c1-7-5-4-6-10-11(7)8(2)12-9(3)13-10/h4-6H,1-3H3",pKaH1,4.7,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A44,,,"quinazoline, 2,4,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6888,COc1ccc2nc(N)[n+]([O-])cc2c1,"InChI=1S/C9H9N3O2/c1-14-7-2-3-8-6(4-7)5-12(13)9(10)11-8/h2-5H,1H3,(H2,10,11)",pKaH1,1.23,,,O,Uncertain,B75,,,"quinazoline-3-oxide, 2-amino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6889,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH2,-5.52,20,In aq. H2SO4 solutions,O6,Uncertain,B70,," For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2",Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6889,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH1,2.08,25,"In aq. H2SO4 solutions, C=8.10-5M",O6,Approximate,V8,," For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2",Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6889,c1ccc2nccnc2c1,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,pKaH2,-5.8,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,," For pK values of quinoxaline derivatives in dioxan-water mixtures, see ref. O2",Quinoxaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp6890,CC(=O)Cc1nc2ccccc2n(C)c1=O,"InChI=1S/C12H12N2O2/c1-8(15)7-10-12(16)14(2)11-6-4-3-5-9(11)13-10/h3-6H,7H2,1-2H3",pKaH1,-0.88,20,Ho scale,O6,Uncertain,B25,,,"quinoxaline, 3-acetonyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6891,Cc1nc2cccc(N)c2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-8(11)4-3-5-9(10)12-6/h3-5H,11H2,1-2H3",pKaH1,3.27,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 5-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6891,Cc1nc2cccc(N)c2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-8(11)4-3-5-9(10)12-6/h3-5H,11H2,1-2H3",pKaH2,0.16,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 5-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6892,Cc1nc2ccc(N)cc2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3",pKaH1,3.44,25,"C=1.5x10-4M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6892,Cc1nc2ccc(N)cc2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3",pKaH2,0.02,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6892,Cc1nc2ccc(N)cc2nc1C,"InChI=1S/C10H11N3/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,11H2,1-2H3",pKaH3,-5.1,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6893,Cc1cnc2c(N)cccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-7(10)3-2-4-8(9)12-6/h2-5H,10H2,1H3",pKaH1,2.95,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6893,Cc1cnc2c(N)cccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-7(10)3-2-4-8(9)12-6/h2-5H,10H2,1H3",pKaH2,-0.63,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6894,Cc1cnc2cc(N)ccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,10H2,1H3",pKaH1,2.86,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6894,Cc1cnc2cc(N)ccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,10H2,1H3",pKaH2,-0.41,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6894,Cc1cnc2cc(N)ccc2n1,"InChI=1S/C9H9N3/c1-6-5-11-9-4-7(10)2-3-8(9)12-6/h2-5H,10H2,1H3",pKaH3,-5.75,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 6-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6895,Cc1cnc2ccc(N)cc2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-5H,10H2,1H3",pKaH1,3.3,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6895,Cc1cnc2ccc(N)cc2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-5H,10H2,1H3",pKaH2,-1.15,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6895,Cc1cnc2ccc(N)cc2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-3-2-7(10)4-9(8)12-6/h2-5H,10H2,1H3",pKaH3,-5.17,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6896,Cc1cnc2cccc(N)c2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-5H,10H2,1H3",pKaH1,2.73,25,In aq. H2SO4 solutions,O5,Approximate,V5,,,"quinoxaline, 8-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6896,Cc1cnc2cccc(N)c2n1,"InChI=1S/C9H9N3/c1-6-5-11-8-4-2-3-7(10)9(8)12-6/h2-5H,10H2,1H3",pKaH2,-0.29,25,In aq. H2SO4 solutions,O6,Uncertain,V5,,,"quinoxaline, 8-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6897,Cc1nc2ccc(Br)cc2nc1C,"InChI=1S/C10H9BrN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3",pKaH1,1.22,25,C=4x10-5M in aq. H2SO4 solutions,O6,Approximate,V8,,,"quinoxaline, 6-bromo-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6898,Cc1nc2ccc(C(=O)O)cc2nc1C,"InChI=1S/C11H10N2O2/c1-6-7(2)13-10-5-8(11(14)15)3-4-9(10)12-6/h3-5H,1-2H3,(H,14,15)",pKaH2,-4.3,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 6-carboxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6898,Cc1nc2ccc(C(=O)O)cc2nc1C,"InChI=1S/C11H10N2O2/c1-6-7(2)13-10-5-8(11(14)15)3-4-9(10)12-6/h3-5H,1-2H3,(H,14,15)",pKaH1,1.05,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-carboxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6899,Cc1nc2ccc(Cl)cc2nc1C,"InChI=1S/C10H9ClN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3",pKaH1,1.29,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-chloro-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6900,Cc1nc2ccc(C#N)cc2nc1C,"InChI=1S/C11H9N3/c1-7-8(2)14-11-5-9(6-12)3-4-10(11)13-7/h3-5H,1-2H3",pKaH2,-4.92,25,"H+ functions, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 6-cyano-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6900,Cc1nc2ccc(C#N)cc2nc1C,"InChI=1S/C11H9N3/c1-7-8(2)14-11-5-9(6-12)3-4-10(11)13-7/h3-5H,1-2H3",pKaH1,0.41,25,"C=6x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-cyano-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6901,Cc1nc2ccccc2nc1C,"InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3",pKaH2,-3.84,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6902,COc1ccc2nc(C)c(C)nc2c1,"InChI=1S/C11H12N2O/c1-7-8(2)13-11-6-9(14-3)4-5-10(11)12-7/h4-6H,1-3H3",pKaH1,2.45,25,C=6x10-5M in aq. H2SO4 solutions,O6,Approximate,V8,,,"quinoxaline, 2,3-dimethyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6903,Cc1nc2ccc([N+](=O)[O-])cc2nc1C,"InChI=1S/C10H9N3O2/c1-6-7(2)12-10-5-8(13(14)15)3-4-9(10)11-6/h3-5H,1-2H3",pKaH2,-5.02,25,"H+ function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 2,3-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6903,Cc1nc2ccc([N+](=O)[O-])cc2nc1C,"InChI=1S/C10H9N3O2/c1-6-7(2)12-10-5-8(13(14)15)3-4-9(10)11-6/h3-5H,1-2H3",pKaH1,0.07,25,C=5x10-5M. in aq. H2SO4 solutions,O6,Uncertain,V8,,,"quinoxaline, 2,3-dimethyl-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6904,CCOc1ccc2nc(C)c(C)nc2c1,"InChI=1S/C12H14N2O/c1-4-15-10-5-6-11-12(7-10)14-9(3)8(2)13-11/h5-7H,4H2,1-3H3",pKaH1,2.48,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-ethoxy-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6905,Cc1nc2ccc(F)cc2nc1C,"InChI=1S/C10H9FN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3",pKaH1,1.48,25,C=5x10-5M. in aq. H2SO4 solutions,O6,Approximate,V8,,,"quinoxaline, 6-fluoro-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6906,Cc1nc2ccc(I)cc2nc1C,"InChI=1S/C10H9IN2/c1-6-7(2)13-10-5-8(11)3-4-9(10)12-6/h3-5H,1-2H3",pKaH1,1.34,25,"C=5x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 6-iodo-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6907,CS(=O)c1cnc2ccccc2n1,"InChI=1S/C9H8N2OS/c1-13(12)9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,-1.36,20,"C=2.5x10-5M, Ho scale",O6,Uncertain,B23,,,"quinoxaline, 2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6908,CS(=O)(=O)c1cnc2ccccc2n1,"InChI=1S/C9H8N2O2S/c1-14(12,13)9-6-10-7-4-2-3-5-8(7)11-9/h2-6H,1H3",pKaH1,-1.66,20,"C=2x10-5M, Ho scale",O6,Uncertain,B22,,,"quinoxaline, 2-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6909,Cc1ccc2nc(C)c(C)nc2c1,"InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3",pKaH2,-3.45,25,"H+function, aq. H2SO4 solutions",O6,Uncertain,V7,,,"quinoxaline, 2,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6909,Cc1ccc2nc(C)c(C)nc2c1,"InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3",pKaH1,2.41,25,"C=8x10-5M, in aq. H2SO4 solutions",O6,Approximate,V8,,,"quinoxaline, 2,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp6910,Nc1nc2c(o1)CCCC2,"InChI=1S/C7H10N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)",pKaH1,5.78,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethyleneoxazole, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6911,CN=c1oc2c(n1C)CCCC2,"InChI=1S/C9H14N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3",pKaH1,10.27,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethyleneoxazole, 2,3-dihydro-3-methyl-2-methylimino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6912,CN(C)c1nc2c(o1)CCCC2,"InChI=1S/C9H14N2O/c1-11(2)9-10-7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3",pKaH1,5.9,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethyleneoxazole, 2-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6913,Nc1nc2c(s1)CCCC2,"InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)",pKaH1,6.11,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethylenethiazole, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6914,CN=c1sc2c(n1C)CCCC2,"InChI=1S/C9H14N2S/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3",pKaH1,10,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethylenethiazole, 2,3-dihydro-3-methyl-2-methylimino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6915,CN(C)c1nc2c(s1)CCCC2,"InChI=1S/C9H14N2S/c1-11(2)9-10-7-5-3-4-6-8(7)12-9/h3-6H2,1-2H3",pKaH1,6.17,21,I=0.11,E,Uncertain,N4,,,"4,5-Tetramethylenethiazole, 2-dimethylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp6916,Oc1scc2c1CCCN2,"InChI=1S/C7H9NOS/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2",pKaH1,0.69,20,"C=10-40. Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"thieno[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6916,Oc1scc2c1CCCN2,"InChI=1S/C7H9NOS/c9-7-5-2-1-3-8-6(5)4-10-7/h4,8-9H,1-3H2",pKa1,10.68,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"thieno[3,4-b]pyridine, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp6917,COc1scc2c1CCCN2,"InChI=1S/C8H11NOS/c1-10-8-6-3-2-4-9-7(6)5-11-8/h5,9H,2-4H2,1H3",pKaH1,2.26,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"thieno[3,4-b]pyridine, 1,3-dihydro-5-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6918,CC1CCNC2=CSC(=O)C21,"InChI=1S/C8H11NOS/c1-5-2-3-9-6-4-11-8(10)7(5)6/h4-5,7,9H,2-3H2,1H3",pKaH1,0.26,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"thieno[3,4-b]pyridine, 1,3,3,4-tetrahydro-4-methyl-5-oxo-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp6919,O=S1(=O)C=C2NCCCC2=C1O,"InChI=1S/C7H9NO3S/c9-7-5-2-1-3-8-6(5)4-12(7,10)11/h4,8-9H,1-3H2",pKaH1,-0.4,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6919,O=S1(=O)C=C2NCCCC2=C1O,"InChI=1S/C7H9NO3S/c9-7-5-2-1-3-8-6(5)4-12(7,10)11/h4,8-9H,1-3H2",pKa1,8.99,20,"C=10-4M, I=0.01",O5,Approximate,S45b,,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3-dihydro-5-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp6920,COC1=C2CCCNC2=CS1(=O)=O,"InChI=1S/C8H11NO3S/c1-12-8-6-3-2-4-9-7(6)5-13(8,10)11/h5,9H,2-4H2,1H3",pKaH1,0.09,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Approximate,S45b,,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3-dihydro-5-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6921,CC1CCNC2=CS(=O)(=O)C(=O)C21,"InChI=1S/C8H11NO3S/c1-5-2-3-9-6-4-13(11,12)8(10)7(5)6/h4-5,7,9H,2-3H2,1H3",pKaH1,-0.94,20,"C=10-4M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,S45b,,,"thieno[3,4-b]pyridine, S,S-dioxide, 1,3,4,5-tetrahydro-4-methyl-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp6922,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH1,8.82,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,P6,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6922,C1CN2CCN1CC2,InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2,pKaH2,2.97,25,"I=0.1, ""mixed"" constants",E3bg,Approximate,P6,,,Triethylenediamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6923,COc1ccc2c(c1)C=NOC=N2,"InChI=1S/C9H8N2O2/c1-12-8-2-3-9-7(4-8)5-11-13-6-10-9/h2-6H,1H3",pKaH1,1.44,,,O,Uncertain,B75,,,"3,1,4-Benzoxadiazepine, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6924,C1CCN2CCNC2=NC1,"InChI=1S/C7H13N3/c1-2-5-10-6-4-9-7(10)8-3-1/h1-6H2,(H,8,9)",pKaH1,11.26,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"3H-Imidazo[1,2-a]-1,3-diazepine, 1,2,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6925,C1CN2CCNC2=N1,"InChI=1S/C5H9N3/c1-3-8-4-2-7-5(8)6-1/h1-4H2,(H,6,7)",pKaH1,10.6,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H-Imidazo[1,2-a]imidazole, 2,3,5,6-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6926,O=C1CNC2=NCCN12,"InChI=1S/C5H7N3O/c9-4-3-7-5-6-1-2-8(4)5/h1-3H2,(H,6,7)",pKaH1,6.82,30.5,"C=0.01M, free base",E3bg,Approximate,M5,,,"1H-Imidazo[1,2-a]imidazole, 2,3,5,6-tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6927,O=c1nccc2n1CCN2CCO,"InChI=1S/C8H11N3O2/c12-6-5-10-3-4-11-7(10)1-2-9-8(11)13/h1-2,12H,3-6H2",pKaH1,6.84,not_stated,C=0.001M,E3bg,Uncertain,N3,,,"imidazolidino[1,2-c]pyrimidine, 1-(2-hydroxy)ethyl-5-oxo-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6928,Nc1nccn2cncc12,"InChI=1S/C6H6N4/c7-6-5-3-8-4-10(5)2-1-9-6/h1-4H,(H2,7,9)",pKaH1,6.55,20,C=8x10-5M,O5,Approximate,A21,,,"imidazo[1,5-a]pyrazine, 8-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6929,Nc1nccn2c(S)ncc12,"InChI=1S/C6H6N4S/c7-5-4-3-9-6(11)10(4)2-1-8-5/h1-3H,(H2,7,8)(H,9,11)",pKaH1,5.66,20,"C=10-4M(pk1), 3x10-5M(pk2)",O5,Approximate,A21,,,"imidazo[1,5-a]pyrazine, 8-amino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6929,Nc1nccn2c(S)ncc12,"InChI=1S/C6H6N4S/c7-5-4-3-9-6(11)10(4)2-1-8-5/h1-3H,(H2,7,8)(H,9,11)",pKa1,8.74,20,"C=10-4M(pk1), 3x10-5M(pk2)",O5,Approximate,A21,,,"imidazo[1,5-a]pyrazine, 8-amino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6930,Cn1cnc2ncccc21,"InChI=1S/C7H7N3/c1-10-5-9-7-6(10)3-2-4-8-7/h2-5H,1H3",pKaH1,4.1,,Insufficient details,O5,Uncertain,M19,,,"1H-Imidazo[4,5-b]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6931,Clc1nccc2[nH]cnc12,"InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)",pKaH1,2.2,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6931,Clc1nccc2[nH]cnc12,"InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)",pKa1,9.83,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp6932,Clc1cc2[nH]cnc2cn1,"InChI=1S/C6H4ClN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)",pKaH1,2.7,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6932,Clc1cc2[nH]cnc2cn1,"InChI=1S/C6H4ClN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)",pKa1,10.19,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6933,Oc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3O/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKaH1,1.77,20,"C=8x10-5M, Ho function",O6,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6933,Oc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3O/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKa1,9.48,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp6933,Oc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3O/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKa2,14.36,20,C=8x10-5M,O7,Uncertain,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp6934,Sc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3S/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKaH1,0.81,20,"C=4x10-5M, Ho function",O6,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6934,Sc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3S/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKa1,7.76,20,"C=6x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp6934,Sc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C6H4ClN3S/c7-5-1-3-4(2-8-5)10-6(11)9-3/h1-2H,(H2,9,10,11)",pKa2,13.4,20,C=8x10-5M,O7,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp6935,Cn1cnc2cnc(Cl)cc21,"InChI=1S/C7H6ClN3/c1-11-4-10-5-3-9-7(8)2-6(5)11/h2-4H,1H3",pKaH1,2.46,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6935,Cn1cnc2cnc(Cl)cc21,"InChI=1S/C7H6ClN3/c1-11-4-10-5-3-9-7(8)2-6(5)11/h2-4H,1H3",pKaH2,-1.5,20,"C=4x10-4M, Ho function",O6,Uncertain,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp6936,CSc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C7H6ClN3S/c1-12-7-10-4-2-6(8)9-3-5(4)11-7/h2-3H,1H3,(H,10,11)",pKaH1,2.32,20,"C=4x10-5, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6936,CSc1nc2cnc(Cl)cc2[nH]1,"InChI=1S/C7H6ClN3S/c1-12-7-10-4-2-6(8)9-3-5(4)11-7/h2-3H,1H3,(H,10,11)",pKa1,8.75,20,"C=4x10-5, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 6-chloro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6937,Clc1cc2[nH]c(Cl)nc2cn1,"InChI=1S/C6H3Cl2N3/c7-5-1-3-4(2-9-5)11-6(8)10-3/h1-2H,(H,10,11)",pKaH1,1.35,20,"C=5x10-5M, Ho function",O6,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6937,Clc1cc2[nH]c(Cl)nc2cn1,"InChI=1S/C6H3Cl2N3/c7-5-1-3-4(2-9-5)11-6(8)10-3/h1-2H,(H,10,11)",pKa1,6.85,20,"C=5x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp6938,Oc1nc2cnccc2[nH]1,"InChI=1S/C6H5N3O/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)",pKaH1,6.12,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6938,Oc1nc2cnccc2[nH]1,"InChI=1S/C6H5N3O/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)",pKa1,10.12,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6939,Sc1nc2cnccc2[nH]1,"InChI=1S/C6H5N3S/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)",pKaH1,4.93,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6939,Sc1nc2cnccc2[nH]1,"InChI=1S/C6H5N3S/c10-6-8-4-1-2-7-3-5(4)9-6/h1-3H,(H2,8,9,10)",pKa1,8.63,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6940,Cn1c(S)nc2cnccc21,"InChI=1S/C7H7N3S/c1-10-6-2-3-8-4-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)",pKaH1,5.03,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6940,Cn1c(S)nc2cnccc21,"InChI=1S/C7H7N3S/c1-10-6-2-3-8-4-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)",pKa1,8.81,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-mercapto-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6942,Cn1cnc2cnccc21,"InChI=1S/C7H7N3/c1-10-5-9-6-4-8-3-2-7(6)10/h2-5H,1H3",pKaH1,6.17,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6942,Cn1cnc2cnccc21,"InChI=1S/C7H7N3/c1-10-5-9-6-4-8-3-2-7(6)10/h2-5H,1H3",pKaH1,6.26-6.45,,Insufficient details,O5,Uncertain,M19,,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6943,CSc1nc2cnccc2n1C,"InChI=1S/C8H9N3S/c1-11-7-3-4-9-5-6(7)10-8(11)12-2/h3-5H,1-2H3",pKaH1,6.48,20,"C=3x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6945,CSc1nc2cnccc2[nH]1,"InChI=1S/C7H7N3S/c1-11-7-9-5-2-3-8-4-6(5)10-7/h2-4H,1H3,(H,9,10)",pKaH1,5.98,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6945,CSc1nc2cnccc2[nH]1,"InChI=1S/C7H7N3S/c1-11-7-9-5-2-3-8-4-6(5)10-7/h2-4H,1H3,(H,9,10)",pKa1,9.95,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"1H-Imidazo[4,5-c]pyridine, 2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6946,Cn1cnc2cccnc21,"InChI=1S/C7H7N3/c1-10-5-9-6-3-2-4-8-7(6)10/h2-5H,1H3",pKaH1,3.94,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-b]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6947,OC[C@H]1O[C@@H](n2cnc3cccnc32)[C@H](O)[C@@H]1O,"InChI=1S/C11H13N3O4/c15-4-7-8(16)9(17)11(18-7)14-5-13-6-2-1-3-12-10(6)14/h1-3,5,7-9,11,15-17H,4H2/t7-,8-,9-,11-/m1/s1",pKaH1,2.68,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-b]pyridine, 3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6948,Cn1cnc2cc(Cl)ncc21,"InChI=1S/C7H6ClN3/c1-11-4-10-5-2-7(8)9-3-6(5)11/h2-4H,1H3",pKaH1,2.74,20,"C=8x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 6-chloro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6948,Cn1cnc2cc(Cl)ncc21,"InChI=1S/C7H6ClN3/c1-11-4-10-5-2-7(8)9-3-6(5)11/h2-4H,1H3",pKaH2,-1.74,20,"C=8x10-5M, Ho function",O6,Uncertain,B17,,,"3H-Imidazo[4,5-c]pyridine, 6-chloro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp6949,Cn1c(S)nc2ccncc21,"InChI=1S/C7H7N3S/c1-10-6-4-8-3-2-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)",pKaH1,5.05,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 2-mercapto-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6949,Cn1c(S)nc2ccncc21,"InChI=1S/C7H7N3S/c1-10-6-4-8-3-2-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)",pKa1,8.92,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 2-mercapto-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6950,Cn1cnc2ccncc21,"InChI=1S/C7H7N3/c1-10-5-9-6-2-3-8-4-7(6)10/h2-5H,1H3",pKaH1,5.77,20,"C=6x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6950,Cn1cnc2ccncc21,"InChI=1S/C7H7N3/c1-10-5-9-6-2-3-8-4-7(6)10/h2-5H,1H3",pKaH1,6.1,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6951,CSc1nc2ccncc2n1C,"InChI=1S/C8H9N3S/c1-11-7-5-9-4-3-6(7)10-8(11)12-2/h3-5H,1-2H3",pKaH1,6.28,20,"C=4x10-5M, I=0.01",O5,Approximate,B17,,,"3H-Imidazo[4,5-c]pyridine, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6952,OC[C@H]1O[C@@H](n2cnc3ccncc32)[C@H](O)[C@@H]1O,"InChI=1S/C11H13N3O4/c15-4-8-9(16)10(17)11(18-8)14-5-13-6-1-2-12-3-7(6)14/h1-3,5,8-11,15-17H,4H2/t8-,9-,10-,11-/m1/s1",pKaH1,5.17,,Insufficient details,O5,Uncertain,M19,,,"3H-Imidazo[4,5-c]pyridine, 3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6953,O=C1CNC2=NCCCN12,"InChI=1S/C6H9N3O/c10-5-4-8-6-7-2-1-3-9(5)6/h1-4H2,(H,7,8)",pKaH1,8.15,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6954,O=C1CCN=C2NCCN12,"InChI=1S/C6H9N3O/c10-5-1-2-7-6-8-3-4-9(5)6/h1-4H2,(H,7,8)",pKaH1,8.25,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6955,C1CN=C2NCCN2C1,"InChI=1S/C6H11N3/c1-2-7-6-8-3-5-9(6)4-1/h1-5H2,(H,7,8)",pKaH1,11.22,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"1H,5H-Imidazo[1,2-a]pyrimidine, 2,3,6,7-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6956,CCOC1CNc2c([N+](=O)[O-])c(=O)nc(N)n21,"InChI=1S/C8H11N5O4/c1-2-17-4-3-10-6-5(13(15)16)7(14)11-8(9)12(4)6/h4,10H,2-3H2,1H3,(H2,9,11,14)",pKaH1,2.25,20,,O5,Approximate,Z10,,,"imidazo[1,2-c]pyrimidine, 5-amino-3-ethoxy-1,2,3,7-tetrahydro-8-nitro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6957,CN1CCn2c1ccnc2=O,"InChI=1S/C7H9N3O/c1-9-4-5-10-6(9)2-3-8-7(10)11/h2-3H,4-5H2,1H3",pKaH1,7.01,not_stated,,O5,Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-1-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6958,CN1C=CC2=NCCN2C1=O,"InChI=1S/C7H9N3O/c1-9-4-2-6-8-3-5-10(6)7(9)11/h2,4H,3,5H2,1H3",pKaH1,8.08,not_stated,as hydrochloride,O5,Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-6-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6959,O=c1nccc2n1CCN2,"InChI=1S/C6H7N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-2,7H,3-4H2",pKaH1,6.99,not_stated,,"O5, O7",Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6959,O=c1nccc2n1CCN2,"InChI=1S/C6H7N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-2,7H,3-4H2",pKa1,12.6,not_stated,,"O5, O7",Uncertain,U1,,,"imidazo[1,2-c]pyrimidine, 2,3-dihydro-5-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp6960,CCOC1CN(C)c2c([N+](=O)[O-])c(=O)n(C)c(=N)n21,"InChI=1S/C10H15N5O4/c1-4-19-6-5-12(2)8-7(15(17)18)9(16)13(3)10(11)14(6)8/h6,11H,4-5H2,1-3H3",pKaH1,4.91,20,C=0.001M,E3bg,Approximate,Z10,,,"imidazo[1,2-c]pyrimidine, 3-ethoxy-1,2,3,5,6,7-hexahydro-5-imino-1,6-dimethyl-8-nitro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6961,CC(=O)Cc1nc2cccnc2n(C)c1=O,"InChI=1S/C11H11N3O2/c1-7(15)6-9-11(16)14(2)10-8(13-9)4-3-5-12-10/h3-5H,6H2,1-2H3",pKaH1,0.67,20,Ho scale,O6,Approximate,B25,,,"pyrido[2,3-b]pyrazine, 2-acetonyl-3,4-dihydro-4-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6962,CC(=O)Cc1nc2ncccc2n(C)c1=O,"InChI=1S/C11H11N3O2/c1-7(15)6-8-11(16)14(2)9-4-3-5-12-10(9)13-8/h3-5H,6H2,1-2H3",pKaH1,1.58,20,Ho scale,O6,Approximate,B25,,,"pyrido[2,3-b]pyrazine, 3-acetonyl-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6963,Nc1cc(N)c2cccnc2n1,"InChI=1S/C8H8N4/c9-6-4-7(10)12-8-5(6)2-1-3-11-8/h1-4H,(H4,9,10,11,12)",pKaH1,6.18,20,,O5,Approximate,R25,,,"pyrido[2,3-b]pyrimidine, 2,4-diamino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6964,C1CN=C2NCCCN2C1,"InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)",pKaH1,11.22,30.5,"C=0.01M, free base",E3bg,Uncertain,M5,,,"4H-Pyrimidino[1,2-a]pyrimidine, 2,3,6,7,8,9-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6965,O=c1nccc2n1CCCN2,"InChI=1S/C7H9N3O/c11-7-9-4-2-6-8-3-1-5-10(6)7/h2,4,8H,1,3,5H2",pKaH1,not_stated,7.97,,O5,Uncertain,U1,,,"pyrimidino[1,2-c]pyrimidine, 1,2,3,4-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6965,O=c1nccc2n1CCCN2,"InChI=1S/C7H9N3O/c11-7-9-4-2-6-8-3-1-5-10(6)7/h2,4,8H,1,3,5H2",pKaH2,not_stated,14,,O5,Uncertain,U1,,,"pyrimidino[1,2-c]pyrimidine, 1,2,3,4-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,~14, +perrin_supp6966,Cn1ccc2c(N)ncnc21,"InChI=1S/C7H8N4/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3,(H2,8,9,10)",pKaH1,5.25,not_stated,insufficient details,O,Uncertain,H17,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp6966,Cn1ccc2c(N)ncnc21,"InChI=1S/C7H8N4/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3,(H2,8,9,10)",pKaH1,5.02,not_stated,insufficient details,E,Uncertain,H17,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp6967,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1",pKaH1,5.3,,,,,S63,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6968,Cn1ccc2c(Cl)ncnc21,"InChI=1S/C7H6ClN3/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3",pKaH1,2.06,not_stated,Insufficient details,O,Uncertain,H17,,,"7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-7-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6969,Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12,"InChI=1S/C14H14N4S/c1-8-10(7-9-5-3-2-4-6-9)19-13-11(8)12(15)17-14(16)18-13/h2-6H,7H2,1H3,(H4,15,16,17,18)",pKaH1,4.9,20,,O5,Approximate,R25,,,"thieno[2,3-d]pyrimidine, 2,4-diamino-6-benzyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6970,Nc1nc(N)c2c(-c3ccc(Br)cc3)csc2n1,"InChI=1S/C12H9BrN4S/c13-7-3-1-6(2-4-7)8-5-18-11-9(8)10(14)16-12(15)17-11/h1-5H,(H4,14,15,16,17)",pKaH1,4.47,20,,O5,Approximate,R25,,,"thieno[2,3-d]pyrimidine, 2,4-diamino-5-(p-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6971,Cc1cn2cccnc2n1,"InChI=1S/C7H7N3/c1-6-5-10-4-2-3-8-7(10)9-6/h2-5H,1H3",pKaH1,5.1,20,I=0.01,O5,Approximate,B76,,,"1,3a,7-Triazaindene, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6972,Cc1cc(C)n2cc(C)nc2n1,"InChI=1S/C9H11N3/c1-6-4-8(3)12-5-7(2)11-9(12)10-6/h4-5H,1-3H3",pKaH1,6.07,20,I=0.01,O5,Approximate,B76,,,"1,3a,7-Triazaindene, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6973,c1ncc2[nH]ccc2n1,"InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H",pKaH1,4.24,20,"C=2x10-5M, in acetate and formate buffers",O5,Approximate,A10,,,"1,4,6-Triazaindene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6973,c1ncc2[nH]ccc2n1,"InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H",pKa1,13.16,20,"C=2x10-5M, in aq. KOH oslutions",O7,Uncertain,A10,,,"1,4,6-Triazaindene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,,KOH +perrin_supp6974,c1cnc2cncnc2c1,InChI=1S/C7H5N3/c1-2-6-7(9-3-1)4-8-5-10-6/h1-5H,pKaH1(eq),4.11,20,"equilibrium pK, covalent hydration occurs",O5,Approximate,A40,,,"1,3,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6974,c1cnc2cncnc2c1,InChI=1S/C7H5N3/c1-2-6-7(9-3-1)4-8-5-10-6/h1-5H,pKaH1,1.36,20,"True pK, from rapid-reaction measurements",O6,Approximate,B111,,,"1,3,5-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp6975,OC1NC=Nc2cccnc21,"InChI=1S/C7H7N3O/c11-7-6-5(9-4-10-7)2-1-3-8-6/h1-4,7,11H,(H,9,10)",pKaH1,6.46,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,5-triazanaphthalene",O5,Approximate,A40,,,"1,3,5-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6976,c1cc2cncnc2cn1,InChI=1S/C7H5N3/c1-2-8-4-7-6(1)3-9-5-10-7/h1-5H,pKaH1(eq),4.7,20,"C=10-3M, equilibrium pK, covalent hydration occurs",E3bg,Approximate,A40,,,"1,3,7-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6976,c1cc2cncnc2cn1,InChI=1S/C7H5N3/c1-2-8-4-7-6(1)3-9-5-10-7/h1-5H,pKaH1,1.81,20,"true pK, from rapid-reaction measurements",O6,Approximate,B111,,,"1,3,7-Triazanaphthalene","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6977,OC1NC=Nc2cnccc21,"InChI=1S/C7H7N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4,7,11H,(H,9,10)",pKaH1,6.35,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,7-triazanaphthalene",O5,Approximate,A40,,,"1,3,7-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6978,c1cnc2ncncc2c1,InChI=1S/C7H5N3/c1-2-6-4-8-5-10-7(6)9-3-1/h1-5H,pKaH1,3.85,20,"C=10-3M, equilibrium pK, covalent hydration occurs",E3bg,Approximate,A40,,,"1,3,8-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6978,c1cnc2ncncc2c1,InChI=1S/C7H5N3/c1-2-6-4-8-5-10-7(6)9-3-1/h1-5H,pKaH1,~1.0,20,"True pK, from rapid-reaction measurements",O6,Uncertain,B111,,,"1,3,8-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6979,Nc1nc(N)c2cccnc2n1,"InChI=1S/C7H7N5/c8-5-4-2-1-3-10-6(4)12-7(9)11-5/h1-3H,(H4,8,9,10,11,12)",pKaH1,6.62,20,,O5,Approximate,R25,,,"1,3,8-Triazanaphthalene, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6980,Cc1c(Cc2ccccc2)cnc2nc(N)nc(N)c12,"InChI=1S/C15H15N5/c1-9-11(7-10-5-3-2-4-6-10)8-18-14-12(9)13(16)19-15(17)20-14/h2-6,8H,7H2,1H3,(H4,16,17,18,19,20)",pKaH1,6.98,20,,O5,Approximate,R25,,,"1,3,8-Triazanaphthalene, 2,4-diamino-6-benzyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6981,OC1NC=Nc2ncccc21,"InChI=1S/C7H7N3O/c11-7-5-2-1-3-8-6(5)9-4-10-7/h1-4,7,11H,(H,8,9,10)",pKaH1,6.56,20,"Measurements extrapolated to zero time, neutral molecule reverts quickly to 1,3,8-triazanaphthalene",O5,Approximate,A40,,,"1,3,8-Triazanaphthalene, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6982,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKaH1,2.7,20,pK values of anhydrous species,O5,Approximate,A14,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6982,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKa1,7.91,20,pK values of anhydrous species,O5,Approximate,A14,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6982,Oc1cnc2ncccc2n1,"InChI=1S/C7H5N3O/c11-6-4-9-7-5(10-6)2-1-3-8-7/h1-4H,(H,10,11)",pKaH1,3.93,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A14,,,"1,4,5-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6983,Oc1ccc2nccnc2n1,"InChI=1S/C7H5N3O/c11-6-2-1-5-7(10-6)9-4-3-8-5/h1-4H,(H,9,10,11)",pKaH1,-1.2,20,C=0.005M,O6,Uncertain,A14,,,"1,4,5-Triazanaphthalene, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6983,Oc1ccc2nccnc2n1,"InChI=1S/C7H5N3O/c11-6-2-1-5-7(10-6)9-4-3-8-5/h1-4H,(H,9,10,11)",pKa1,9.52,20,C=0.005M,E3bg,Approximate,A14,,,"1,4,5-Triazanaphthalene, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6984,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1,2.42,20,"true pK, from rapid-reaction measurements",O5,Approximate,B111,,,"1,4,6-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6984,c1cc2nccnc2cn1,InChI=1S/C7H5N3/c1-2-8-5-7-6(1)9-3-4-10-7/h1-5H,pKaH1,2.57,20,"true pK, by rapid-flow measurements",O5,Approximate,A13,,,"1,4,6-Triazanaphthalene-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6985,Nc1cc2nccnc2cn1,"InChI=1S/C7H6N4/c8-7-3-5-6(4-11-7)10-2-1-9-5/h1-4H,(H2,8,11)",pKaH1,3.13,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6986,Clc1cc2nccnc2cn1,InChI=1S/C7H4ClN3/c8-7-3-5-6(4-11-7)10-2-1-9-5/h1-4H,pKaH1,1.22,20,"Ho scale, aq. HCl solutions",O6,Approximate,A13,,,"1,4,6-Triazanaphthalene, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp6987,Cc1nc2cnccc2n(C)c1=O,"InChI=1S/C9H9N3O/c1-6-9(13)12(2)8-3-4-10-5-7(8)11-6/h3-5H,1-2H3",pKaH1,3.95,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 1,2-dihydro-1,3-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6988,Cc1nc2ccncc2n(C)c1=O,"InChI=1S/C9H9N3O/c1-6-9(13)12(2)8-5-10-4-3-7(8)11-6/h3-5H,1-2H3",pKaH1,4.33,20,"equilibrium pK, I=0.01",O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3,4-dihydro-2,4-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6990,Cc1nc2ccncc2nc1C,"InChI=1S/C9H9N3/c1-6-7(2)12-9-5-10-4-3-8(9)11-6/h3-5H,1-2H3",pKaH1,3.28,20,,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6991,Oc1cnc2cnccc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)",pKaH1,3.75,20,,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6991,Oc1cnc2cnccc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-6-3-8-2-1-5(6)10-7/h1-4H,(H,10,11)",pKa1,7.91,20,,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6992,Oc1cnc2ccncc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)",pKaH1,6.78,20,"C=0.001M, equilibrium pK",E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6992,Oc1cnc2ccncc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)",pKaH1,7.2,20,"pK of covalently hydrated species, rapid-titration",E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6992,Oc1cnc2ccncc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)",pKa1,7.33,20,anion formation from anhydrous species,E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6992,Oc1cnc2ccncc2n1,"InChI=1S/C7H5N3O/c11-7-4-9-5-1-2-8-3-6(5)10-7/h1-4H,(H,10,11)",pKa1,7.49,20,equilibrium pK for anion formation,E3bg,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6993,Cc1nc2cnccc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-6-2-3-9-4-7(6)10-5/h2-4H,1H3,(H,11,12)",pKaH1,4.1,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6993,Cc1nc2cnccc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-6-2-3-9-4-7(6)10-5/h2-4H,1H3,(H,11,12)",pKa1,8.68,20,I=0.01,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6994,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKaH1(eq),4.56,20,equilibrium pK values,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6994,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKaH2(eq),8.33,20,equilibrium pK values,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6994,Cc1nc2ccncc2nc1O,"InChI=1S/C8H7N3O/c1-5-8(12)11-7-4-9-3-2-6(7)10-5/h2-4H,1H3,(H,11,12)",pKaH1(hydrate),7.12,20,pK of covalently hydrated species,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6995,Cc1cnc2ccncc2n1,"InChI=1S/C8H7N3/c1-6-4-10-7-2-3-9-5-8(7)11-6/h2-5H,1H3",pKaH1,2.82,20,true pK by rapid-flow measurements,O5,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6995,Cc1cnc2ccncc2n1,"InChI=1S/C8H7N3/c1-6-4-10-7-2-3-9-5-8(7)11-6/h2-5H,1H3",pKaH1,3.81,20,"equilibrium pK, cation covalently hydrated",E3bg,Approximate,A13,,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6995,Cc1cnc2ccncc2n1,"InChI=1S/C8H7N3/c1-6-4-10-7-2-3-9-5-8(7)11-6/h2-5H,1H3",pKaH1,~9.2,20,pk of covalently hydrated species,O5,Uncertain,A13,,,"1,4,6-Triazanaphthalene, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6996,CC(=O)NN1C=C2OC(C)N=C2N(NC(C)=O)C1,"InChI=1S/C10H15N5O3/c1-6(16)12-14-4-9-10(11-8(3)18-9)15(5-14)13-7(2)17/h4,8H,5H2,1-3H3,(H,12,16)(H,13,17)",pKaH1,1.48,20,,O6,Approximate,P35,,,"oxazolo[4,5-d]pyrimidine, 4,6-bisacetamido-2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp6997,CC(=O)Nc1ncc2ncc(O)nc2n1,"InChI=1S/C8H7N5O2/c1-4(14)11-8-10-2-5-7(13-8)12-6(15)3-9-5/h2-3H,1H3,(H2,10,11,12,13,14,15)",pKaH1,1.12,20,,O,Uncertain,P34,,,"pteridine, 2-acetamido-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6997,CC(=O)Nc1ncc2ncc(O)nc2n1,"InChI=1S/C8H7N5O2/c1-4(14)11-8-10-2-5-7(13-8)12-6(15)3-9-5/h2-3H,1H3,(H2,10,11,12,13,14,15)",pKa1,6.79,20,,E3bg,Uncertain,P34,,,"pteridine, 2-acetamido-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6998,CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O,"InChI=1S/C16H15N5O3/c1-9(22)7-11-15(24)21(8-10-5-3-2-4-6-10)12-13(18-11)19-16(17)20-14(12)23/h2-6H,7-8H2,1H3,(H3,17,19,20,23)",pKaH1,1.04,20,Ho scale,O6,Approximate,B25,,,"pteridine, 7-acetonyl-2-amino-5-benzyl-5,6-dihydro-4-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6998,CC(=O)Cc1nc2nc(N)nc(O)c2n(Cc2ccccc2)c1=O,"InChI=1S/C16H15N5O3/c1-9(22)7-11-15(24)21(8-10-5-3-2-4-6-10)12-13(18-11)19-16(17)20-14(12)23/h2-6H,7-8H2,1H3,(H3,17,19,20,23)",pKa1,8.59,20,Ho scale,O5,Approximate,B25,,,"pteridine, 7-acetonyl-2-amino-5-benzyl-5,6-dihydro-4-hydroxy-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp6999,CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1,"InChI=1S/C10H13N5O2/c1-5(16)3-6-4-15(2)8-7(12-6)9(17)14-10(11)13-8/h3-4H2,1-2H3,(H3,11,13,14,17)",pKaH1,-1.35,20,,O6,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp6999,CC(=O)CC1=Nc2c(O)nc(N)nc2N(C)C1,"InChI=1S/C10H13N5O2/c1-5(16)3-6-4-15(2)8-7(12-6)9(17)14-10(11)13-8/h3-4H2,1-2H3,(H3,11,13,14,17)",pKa1,8.36,20,,O5,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7000,CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1,"InChI=1S/C15H15N5O2/c1-9(21)7-10-8-20(11-5-3-2-4-6-11)13-12(17-10)14(22)19-15(16)18-13/h2-6H,7-8H2,1H3,(H3,16,18,19,22)",pKaH1,-0.97,20,Ho scale,O6,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7000,CC(=O)CC1=Nc2c(O)nc(N)nc2N(c2ccccc2)C1,"InChI=1S/C15H15N5O2/c1-9(21)7-10-8-20(11-5-3-2-4-6-11)13-12(17-10)14(22)19-15(16)18-13/h2-6H,7-8H2,1H3,(H3,16,18,19,22)",pKa1,8.47,20,Ho scale,O5,Uncertain,B25,,,"pteridine, 6-acetonyl-2-amino-7,8-dihydro-4-hydroxy-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7001,CC(=O)N1CCNc2nc(N(C)C)nc(N(C)C)c21,"InChI=1S/C12H20N6O/c1-8(19)18-7-6-13-10-9(18)11(16(2)3)15-12(14-10)17(4)5/h6-7H2,1-5H3,(H,13,14,15)",pKaH1,5.84,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5-acetyl-2,4-bisdimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7001a,CC(=O)N1CCNc2nc(N)nc(N)c21,"InChI=1S/C8H12N6O/c1-4(15)14-3-2-11-7-5(14)6(9)12-8(10)13-7/h2-3H2,1H3,(H5,9,10,11,12,13)",pKaH1,5.84,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5-acetyl-2,4-diamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7002,C=CCNc1nc(C)c2nc(C)c(C)nc2n1,"InChI=1S/C12H15N5/c1-5-6-13-12-16-9(4)10-11(17-12)15-8(3)7(2)14-10/h5H,1,6H2,2-4H3,(H,13,15,16,17)",pKaH1,3.77,20,,O5,Approximate,B80,,,"pteridine, 2-allylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7003,Nc1ncc2nccnc2n1,"InChI=1S/C6H5N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",pKaH1,4.35,not_stated,C=2x10-4M,Polarog.,Uncertain,K27,,,"pteridine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7004,Nc1cnc2cncnc2n1,"InChI=1S/C6H5N5/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,(H2,7,8,10,11)",pKaH1,2.21,20,C=0.01M,E3bg,Approximate,B89,,,"pteridine, 7-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7006,Cc1nc2c(N)nc(=O)nc-2n(Cc2ccccc2)c1C,"InChI=1S/C15H15N5O/c1-9-10(2)20(8-11-6-4-3-5-7-11)14-12(17-9)13(16)18-15(21)19-14/h3-7H,8H2,1-2H3,(H2,16,18,21)",pKaH1,5.05,4,,O5,Uncertain,P30,,,"pteridine, 4-amino-8-benzyl-2,8-dihydro-6,7-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7006,Cc1nc2c(N)nc(=O)nc-2n(Cc2ccccc2)c1C,"InChI=1S/C15H15N5O/c1-9-10(2)20(8-11-6-4-3-5-7-11)14-12(17-9)13(16)18-15(21)19-14/h3-7H,8H2,1-2H3,(H2,16,18,21)",pKa1,11.44,4,,O5,Uncertain,P30,,,"pteridine, 4-amino-8-benzyl-2,8-dihydro-6,7-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7007,CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,"InChI=1S/C11H13N5O4/c1-4(2)20-8-5-7(14-11(12)15-8)16(3)9(17)6(13-5)10(18)19/h4H,1-3H3,(H,18,19)(H2,12,14,15)",pKaH1,-0.76,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7007,CC(C)Oc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,"InChI=1S/C11H13N5O4/c1-4(2)20-8-5-7(14-11(12)15-8)16(3)9(17)6(13-5)10(18)19/h4H,1-3H3,(H,18,19)(H2,12,14,15)",pKa1,3.53,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7008,COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,"InChI=1S/C9H9N5O4/c1-14-5-3(6(18-2)13-9(10)12-5)11-4(7(14)15)8(16)17/h1-2H3,(H,16,17)(H2,10,12,13)",pKaH1,-0.4,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7008,COc1nc(N)nc2c1nc(C(=O)O)c(=O)n2C,"InChI=1S/C9H9N5O4/c1-14-5-3(6(18-2)13-9(10)12-5)11-4(7(14)15)8(16)17/h1-2H3,(H,16,17)(H2,10,12,13)",pKa1,3.36,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7009,CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12,"InChI=1S/C10H11N5O4/c1-3(2)19-8-4-6(14-10(11)15-8)13-7(16)5(12-4)9(17)18/h3H,1-2H3,(H,17,18)(H3,11,13,14,15,16)",pKaH1,0.35,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7009,CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12,"InChI=1S/C10H11N5O4/c1-3(2)19-8-4-6(14-10(11)15-8)13-7(16)5(12-4)9(17)18/h3H,1-2H3,(H,17,18)(H3,11,13,14,15,16)",pKa1,3.71,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7009,CC(C)Oc1nc(N)nc2nc(O)c(C(=O)O)nc12,"InChI=1S/C10H11N5O4/c1-3(2)19-8-4-6(14-10(11)15-8)13-7(16)5(12-4)9(17)18/h3H,1-2H3,(H,17,18)(H3,11,13,14,15,16)",pKa2,8.32,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-carboxy-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7010,Nc1ncnc2nc(Cl)cnc12,"InChI=1S/C6H4ClN5/c7-3-1-9-4-5(8)10-2-11-6(4)12-3/h1-2H,(H2,8,10,11,12)",pKaH1,2.7,20,I=0.01,O5,Approximate,B89,,,"pteridine, 4-amino-7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7011,Nc1cnc2c(Cl)ncnc2n1,"InChI=1S/C6H4ClN5/c7-5-4-6(11-2-10-5)12-3(8)1-9-4/h1-2H,(H2,8,10,11,12)",pKaH1,0.81,20,I=0.01,O6,Approximate,B89,,,"pteridine, 7-amino-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7012,Nc1nc(O)c2ncc(Cl)nc2n1,"InChI=1S/C6H4ClN5O/c7-2-1-9-3-4(10-2)11-6(8)12-5(3)13/h1H,(H3,8,10,11,12,13)",pKaH1,1.6,20,,"O5, O6",Uncertain,P33,,,"pteridine, 2-amino-7-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7012,Nc1nc(O)c2ncc(Cl)nc2n1,"InChI=1S/C6H4ClN5O/c7-2-1-9-3-4(10-2)11-6(8)12-5(3)13/h1H,(H3,8,10,11,12,13)",pKa1,7.65,20,,"O5, O6",Uncertain,P33,,,"pteridine, 2-amino-7-chloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7013,CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12,"InChI=1S/C10H10N6O2/c1-4(2)18-9-6-7(15-10(12)16-9)14-8(17)5(3-11)13-6/h4H,1-2H3,(H3,12,14,15,16,17)",pKaH1,-0.17,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-cyano-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7013,CC(C)Oc1nc(N)nc2nc(O)c(C#N)nc12,"InChI=1S/C10H10N6O2/c1-4(2)18-9-6-7(15-10(12)16-9)14-8(17)5(3-11)13-6/h4H,1-2H3,(H3,12,14,15,16,17)",pKa1,5.95,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-cyano-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7014,NC1=Nc2nccnc2CN1,"InChI=1S/C6H7N5/c7-6-10-3-4-5(11-6)9-2-1-8-4/h1-2H,3H2,(H3,7,9,10,11)",pKaH1,7.68,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7015,NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1,"InChI=1S/C10H9N7O2/c11-10-16-5(4-8(18)14-3-15-9(4)19)6-7(17-10)13-2-1-12-6/h1-3,5H,(H3,11,13,16,17)(H2,14,15,18,19)",pKaH1,8.49,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(4,6-dihydroxypyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7016,NC1=Nc2nccnc2C(c2c(O)nc(S)nc2O)N1,"InChI=1S/C10H9N7O2S/c11-9-14-4(5-6(15-9)13-2-1-12-5)3-7(18)16-10(20)17-8(3)19/h1-2,4H,(H3,11,13,14,15)(H3,16,17,18,19,20)",pKaH1,8.31,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(4,6-dihydroxy-2-thiopyrimidin-5-yl)-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7017,CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1,"InChI=1S/C14H17N5O2/c1-14(2)5-7(20)9(8(21)6-14)10-11-12(17-4-3-16-11)19-13(15)18-10/h3-4,9-10H,5-6H2,1-2H3,(H3,15,17,18,19)",pKaH1,8.83,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(4,4-dimethyl-2,6-dioxocyclohexyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7018,Cc1nc2c(N)ncn(C)c-2nc1=O,"InChI=1S/C8H9N5O/c1-4-8(14)12-7-5(11-4)6(9)10-3-13(7)2/h3H,9H2,1-2H3",pKaH1,1.97,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1,6-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7018,Cc1nc2c(N)ncn(C)c-2nc1=O,"InChI=1S/C8H9N5O/c1-4-8(14)12-7-5(11-4)6(9)10-3-13(7)2/h3H,9H2,1-2H3",pKa1,13.82,20,"Ho scale, aq. HCl solutions",O7,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1,6-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl +perrin_supp7019,Cc1nc2c(N)nc(=O)nc-2n(-c2ccccc2)c1C,"InChI=1S/C14H13N5O/c1-8-9(2)19(10-6-4-3-5-7-10)13-11(16-8)12(15)17-14(20)18-13/h3-7H,1-2H3,(H2,15,17,20)",pKaH1,4.89,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2,8-dihydro-6,7-dimethyl-2-oxo-8-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7020,NC1=Nc2nccnc2C(O)N1,"InChI=1S/C6H7N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2,5,12H,(H3,7,9,10,11)",pKaH1,6.46,20,"rapid-reaction measurements, neutral molecule quickly reverts to 2-aminopteridine by loss of a molecule of water",O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7021,CC1=Nc2c(O)nc(N)nc2NC1C,"InChI=1S/C8H11N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h4H,1-2H3,(H4,9,11,12,13,14)",pKaH1,4.16,20,,E3bg,Approximate,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7021,CC1=Nc2c(O)nc(N)nc2NC1C,"InChI=1S/C8H11N5O/c1-3-4(2)11-6-5(10-3)7(14)13-8(9)12-6/h4H,1-2H3,(H4,9,11,12,13,14)",pKa1,11.09,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7022,Cc1nc2c(O)nc(N)nc2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKaH1,-0.2,20,,O6,Uncertain,B25,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7022,Cc1nc2c(O)nc(N)nc2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKa1,8.54,20,,O5,Uncertain,B25,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7023,CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1,"InChI=1S/C14H15N5O/c1-14(2)10(8-6-4-3-5-7-8)16-9-11(19-14)17-13(15)18-12(9)20/h3-7H,1-2H3,(H4,15,17,18,19,20)",pKaH1,2.89,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-7,7-dimethyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7023,CC1(C)Nc2nc(N)nc(O)c2N=C1c1ccccc1,"InChI=1S/C14H15N5O/c1-14(2)10(8-6-4-3-5-7-8)16-9-11(19-14)17-13(15)18-12(9)20/h3-7H,1-2H3,(H4,15,17,18,19,20)",pKa1,11.1,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-7,7-dimethyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7024,Cc1nc2c(OC(C)C)nc(N)nc2n(CCO)c1=O,"InChI=1S/C12H17N5O3/c1-6(2)20-10-8-9(15-12(13)16-10)17(4-5-18)11(19)7(3)14-8/h6,18H,4-5H2,1-3H3,(H2,13,15,16)",pKaH1,0.74,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-8-(2-hydroxyethyl)-4-isopropyloxy-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7025,CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C,"InChI=1S/C10H13N5O3/c1-4(2)18-8-5-6(13-10(11)14-8)15(3)9(17)7(16)12-5/h4H,1-3H3,(H,12,16)(H2,11,13,14)",pKaH1,0.53,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-6-hydroxy-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7025,CC(C)Oc1nc(N)nc2c1nc(O)c(=O)n2C,"InChI=1S/C10H13N5O3/c1-4(2)18-8-5-6(13-10(11)14-8)15(3)9(17)7(16)12-5/h4H,1-3H3,(H,12,16)(H2,11,13,14)",pKa1,8.53,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-6-hydroxy-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7026,CC1=Nc2c(O)nc(N)nc2NC1,"InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)",pKaH1,4.17,20,,E3bg,Approximate,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7026,CC1=Nc2c(O)nc(N)nc2NC1,"InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)",pKa1,10.85,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7027,Cn1c(N)nc2ncc(O)nc2c1=O,"InChI=1S/C7H7N5O2/c1-12-6(14)4-5(11-7(12)8)9-2-3(13)10-4/h2H,1H3,(H,10,13)(H2,8,9,11)",pKaH1,1.6,20,Insufficient details,O,Uncertain,P31,,,"pteridine, 2-amino-3,4-dihydro-6-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7027,Cn1c(N)nc2ncc(O)nc2c1=O,"InChI=1S/C7H7N5O2/c1-12-6(14)4-5(11-7(12)8)9-2-3(13)10-4/h2H,1H3,(H,10,13)(H2,8,9,11)",pKa1,6.7,20,Insufficient details,O,Uncertain,P31,,,"pteridine, 2-amino-3,4-dihydro-6-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7028,CC1=Nc2c(O)nc(N)nc2NC1(C)C,"InChI=1S/C9H13N5O/c1-4-9(2,3)14-6-5(11-4)7(15)13-8(10)12-6/h1-3H3,(H4,10,12,13,14,15)",pKaH1,4.24,20,,E3bg,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7028,CC1=Nc2c(O)nc(N)nc2NC1(C)C,"InChI=1S/C9H13N5O/c1-4-9(2,3)14-6-5(11-4)7(15)13-8(10)12-6/h1-3H3,(H4,10,12,13,14,15)",pKa1,11.05,20,,O,Uncertain,P37,,,"pteridine, 2-amino-7,8-dihydro-4-hydroxy-6,7,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7030,Cc1nc2c(OC(C)C)nc(N)nc2n(C)c1=O,"InChI=1S/C11H15N5O2/c1-5(2)18-9-7-8(14-11(12)15-9)16(4)10(17)6(3)13-7/h5H,1-4H3,(H2,12,14,15)",pKaH1,0.4,20,,O6,Uncertain,B32,,,"pteridine, 2-amino-7,8-dihydro-4-isopropyloxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7031,CC(C)Oc1nc(N)nc2c1ncc(=O)n2C,"InChI=1S/C10H13N5O2/c1-5(2)17-9-7-8(13-10(11)14-9)15(3)6(16)4-12-7/h4-5H,1-3H3,(H2,11,13,14)",pKaH1,0.17,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7033,COc1cnc2nc(N)n(C)c(=O)c2n1,"InChI=1S/C8H9N5O2/c1-13-7(14)5-6(12-8(13)9)10-3-4(11-5)15-2/h3H,1-2H3,(H2,9,10,12)",pKaH1,2.5,20,,O,Uncertain,P31,,,"pteridine, 2-amino-3,4-dihydro-6-methoxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7034,COc1nc(N)nc2c1ncc(=O)n2C,"InChI=1S/C8H9N5O2/c1-13-4(14)3-10-5-6(13)11-8(9)12-7(5)15-2/h3H,1-2H3,(H2,9,11,12)",pKaH1,0.21,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7035,Cn1ccnc2c(=O)nc(N)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)",pKaH1,5.32,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7035,Cn1ccnc2c(=O)nc(N)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-2-9-4-5(12)10-7(8)11-6(4)13/h2-3H,1H3,(H2,8,11,13)",pKa1,12.37,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7036,Cn1c(=O)cnc2cnc(N)nc21,"InChI=1S/C7H7N5O/c1-12-5(13)3-9-4-2-10-7(8)11-6(4)12/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.05,,,O,Uncertain,P34,,,"pteridine, 2-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7037,Cn1c(=O)nc(N)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-6-4(9-2-3-10-6)5(8)11-7(12)13/h2-3H,1H3,(H2,8,11,13)",pKaH1,2.79,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-1,2-dihydro-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7038,Cn1cnc(N)c2ncc(=O)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-10-6(8)5-7(12)11-4(13)2-9-5/h2-3H,8H2,1H3",pKaH1,1.7,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7038,Cn1cnc(N)c2ncc(=O)nc1-2,"InChI=1S/C7H7N5O/c1-12-3-10-6(8)5-7(12)11-4(13)2-9-5/h2-3H,8H2,1H3",pKa1,13.24,20,"Ho scale, aq. HCl solutions",O7,Approximate,B90,,,"pteridine, 4-amino-1,7-dihydro-1-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,HCl +perrin_supp7039,Cn1c(=O)cnc2c(N)ncnc21,"InChI=1S/C7H7N5O/c1-12-4(13)2-9-5-6(8)10-3-11-7(5)12/h2-3H,1H3,(H2,8,10,11)",pKaH1,2.15,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7040,Cn1cnc(=O)c2ncc(N)nc21,"InChI=1S/C7H7N5O/c1-12-3-10-7(13)5-6(12)11-4(8)2-9-5/h2-3H,1H3,(H2,8,11)",pKaH1,2.33,20,I=0.01,O5,Approximate,B89,,,"pteridine, 7-amino-1,4-dihydro-1-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7041,Cn1c(N)cnc2c(=O)ncnc1-2,"InChI=1S/C7H7N5O/c1-12-4(8)2-9-5-6(12)10-3-11-7(5)13/h2-3H,8H2,1H3",pKaH1,6.28,20,I=0.01,O5,Approximate,B89,,,"pteridine, 7-amino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7042,Cn1c2nc(N)nc(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,"InChI=1S/C19H15N5O/c1-24-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)21-15-17(24)22-19(20)23-18(15)25/h2-11H,1H3,(H2,20,23,25)",pKaH1,5.34,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7042,Cn1c2nc(N)nc(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,"InChI=1S/C19H15N5O/c1-24-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)21-15-17(24)22-19(20)23-18(15)25/h2-11H,1H3,(H2,20,23,25)",pKa1,11.76,20,,O5,Uncertain,P29,,,"pteridine, 2-amino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7043,NC1=Nc2nccnc2C(C[N+](=O)[O-])N1,"InChI=1S/C7H8N6O2/c8-7-11-4(3-13(14)15)5-6(12-7)10-2-1-9-5/h1-2,4H,3H2,(H3,8,10,11,12)",pKaH1,7.2,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-nitromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7044,NC1=Nc2nccnc2C(c2c(O)nc(O)nc2O)N1,"InChI=1S/C10H9N7O3/c11-9-14-4(5-6(15-9)13-2-1-12-5)3-7(18)16-10(20)17-8(3)19/h1-2,4H,(H3,11,13,14,15)(H3,16,17,18,19,20)",pKaH1,8.39,20,I=0.01,O5,Approximate,A19,,,"pteridine, 2-amino-3,4-dihydro-4-(2,4,6-trihydroxypyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7045,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKaH1,6.13,20,C=0.001M,E3bg,Approximate,P29,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7045,Cc1nc2c(=O)nc(N)nc-2n(C)c1C,"InChI=1S/C9H11N5O/c1-4-5(2)14(3)7-6(11-4)8(15)13-9(10)12-7/h1-3H3,(H2,10,13,15)",pKa1,11.94,20,C=0.001M,O5,Approximate,P29,,,"pteridine, 2-amino-4,8-dihydro-6,7,8-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7046,Cc1nc2c(N)nc(=O)n(C)c2nc1C,"InChI=1S/C9H11N5O/c1-4-5(2)12-8-6(11-4)7(10)13-9(15)14(8)3/h1-3H3,(H2,10,13,15)",pKaH1,3.38,20,,O5,Approximate,P30,,,"pteridine, 4-amino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7047,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,"InChI=1S/C9H11N5O3/c1-3(2)17-8-4-5(13-9(10)14-8)12-7(16)6(15)11-4/h3H,1-2H3,(H,11,15)(H3,10,12,13,14,16)",pKaH1,0.82,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7047,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,"InChI=1S/C9H11N5O3/c1-3(2)17-8-4-5(13-9(10)14-8)12-7(16)6(15)11-4/h3H,1-2H3,(H,11,15)(H3,10,12,13,14,16)",pKa1,8.46,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7047,CC(C)Oc1nc(N)nc2nc(O)c(O)nc12,"InChI=1S/C9H11N5O3/c1-3(2)17-8-4-5(13-9(10)14-8)12-7(16)6(15)11-4/h3H,1-2H3,(H,11,15)(H3,10,12,13,14,16)",pKa2,12.2,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6,7-dihydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7048,Cc1nc2nc(N)nc(O)c2nc1O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)",pKaH1,2.17,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7048,Cc1nc2nc(N)nc(O)c2nc1O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)",pKa1,7.56,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7048,Cc1nc2nc(N)nc(O)c2nc1O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-3-4(9-2)11-7(8)12-6(3)14/h1H3,(H,10,13)(H3,8,9,11,12,14)",pKa2,9.6,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-4,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7049,CN(C)c1nc(N)nc2nccnc12,"InChI=1S/C8H10N6/c1-14(2)7-5-6(11-4-3-10-5)12-8(9)13-7/h3-4H,1-2H3,(H2,9,11,12,13)",pKaH1,6.06,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2-amino-4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7050,CN(C)c1nc(N)c2nccnc2n1,"InChI=1S/C8H10N6/c1-14(2)8-12-6(9)5-7(13-8)11-4-3-10-5/h3-4H,1-2H3,(H2,9,11,12,13)",pKaH1,5.34,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 4-amino-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7051,CN(C)c1nc(N)nc2ncc(=O)[nH]c12,"InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)",pKaH1,4.9,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2-amino-4-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7051,CN(C)c1nc(N)nc2ncc(=O)[nH]c12,"InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)",pKa1,7.5,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2-amino-4-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7052,CN(C)c1nc(N)nc2[nH]c(=O)cnc12,"InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)",pKaH1,2.69,20,,O,Uncertain,K30,,,"pteridine, 2-amino-4-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7052,CN(C)c1nc(N)nc2[nH]c(=O)cnc12,"InChI=1S/C8H10N6O/c1-14(2)7-5-6(12-8(9)13-7)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)",pKa1,8.45,20,,O,Uncertain,K30,,,"pteridine, 2-amino-4-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7053,CN(C)c1nc(N)c2[nH]c(=O)cnc2n1,"InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)",pKaH1,4.4,20,C=0.001M,E3bg,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7053,CN(C)c1nc(N)c2[nH]c(=O)cnc2n1,"InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)10-3-4(15)11-5/h3H,1-2H3,(H,11,15)(H2,9,10,12,13)",pKa1,7.36,20,C=0.001M,E3bg,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7054,CN(C)c1nc(N)c2ncc(=O)[nH]c2n1,"InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)",pKaH1,2.57,,,O,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7054,CN(C)c1nc(N)c2ncc(=O)[nH]c2n1,"InChI=1S/C8H10N6O/c1-14(2)8-12-6(9)5-7(13-8)11-4(15)3-10-5/h3H,1-2H3,(H3,9,11,12,13,15)",pKa1,8.81,,,O,Uncertain,K30,,,"pteridine, 4-amino-2-dimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7055,CCOc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C8H9N5O2/c1-2-15-4-3-10-6-5(11-4)7(14)13-8(9)12-6/h3H,2H2,1H3,(H3,9,10,12,13,14)",pKaH1,2.52,20,,O,Uncertain,P31,,,"pteridine, 2-amino-6-ethoxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7055,CCOc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C8H9N5O2/c1-2-15-4-3-10-6-5(11-4)7(14)13-8(9)12-6/h3H,2H2,1H3,(H3,9,10,12,13,14)",pKa1,8.23,20,,O,Uncertain,P31,,,"pteridine, 2-amino-6-ethoxy-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7056,CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O,"InChI=1S/C13H17N5O4/c1-5-21-12(20)8-11(19)18(4)9-7(15-8)10(22-6(2)3)17-13(14)16-9/h6H,5H2,1-4H3,(H2,14,16,17)",pKaH1,-0.46,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7,8-dihydro-4-isopropyloxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7057,CCOC(=O)c1nc2c(OC)nc(N)nc2n(C)c1=O,"InChI=1S/C11H13N5O4/c1-4-20-10(18)6-9(17)16(2)7-5(13-6)8(19-3)15-11(12)14-7/h4H2,1-3H3,(H2,12,14,15)",pKaH1,-0.6,20,,O6,Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7,8-dihydro-4-methoxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7058,CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2nc1O,"InChI=1S/C12H15N5O4/c1-4-20-11(19)7-9(18)15-8-6(14-7)10(21-5(2)3)17-12(13)16-8/h5H,4H2,1-3H3,(H3,13,15,16,17,18)",pKaH1,0.35,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7058,CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2nc1O,"InChI=1S/C12H15N5O4/c1-4-20-11(19)7-9(18)15-8-6(14-7)10(21-5(2)3)17-12(13)16-8/h5H,4H2,1-3H3,(H3,13,15,16,17,18)",pKa1,7.8,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-6-ethoxycarbonyl-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7059,CC1N(C)c2c(nc(N)n(C)c2=O)NC1(C)C,"InChI=1S/C11H19N5O/c1-6-11(2,3)14-8-7(15(6)4)9(17)16(5)10(12)13-8/h6,14H,1-5H3,(H2,12,13)",pKaH1,5.75,20,,O,Uncertain,P27,,,"pteridine, 2-amino-3,4,5,6,7,8-hexahydro-3,5,6,7,7-pentamethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7060,Nc1ncc2ncc(O)nc2n1,"InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)",pKaH1,1.5,20,,O,Uncertain,P34,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7060,Nc1ncc2ncc(O)nc2n1,"InChI=1S/C6H5N5O/c7-6-9-1-3-5(11-6)10-4(12)2-8-3/h1-2H,(H3,7,9,10,11,12)",pKa1,7.5,20,,E3bg,Uncertain,P34,,,"pteridine, 2-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7061,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,3.05,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7061,Nc1nc(O)nc2nccnc12,"InChI=1S/C6H5N5O/c7-4-3-5(9-2-1-8-3)11-6(12)10-4/h1-2H,(H3,7,9,10,11,12)",pKa1,10.24,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7062,Nc1ncnc2ncc(O)nc12,"InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)8-1-3(12)11-4/h1-2H,(H,11,12)(H2,7,8,9,10)",pKaH1,3.39,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7063,Nc1ncnc2nc(O)cnc12,"InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)11-3(12)1-8-4/h1-2H,(H3,7,9,10,11,12)",pKaH1,2.27,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7063,Nc1ncnc2nc(O)cnc12,"InChI=1S/C6H5N5O/c7-5-4-6(10-2-9-5)11-3(12)1-8-4/h1-2H,(H3,7,9,10,11,12)",pKa1,7.52,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7064,Nc1cnc2c(O)ncnc2n1,"InChI=1S/C6H5N5O/c7-3-1-8-4-5(11-3)9-2-10-6(4)12/h1-2H,(H3,7,9,10,11,12)",pKaH1,1.23,20,"Ho scale, aq. HCl solutions",O6,Approximate,B89,,,"pteridine, 7-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7064,Nc1cnc2c(O)ncnc2n1,"InChI=1S/C6H5N5O/c7-3-1-8-4-5(11-3)9-2-10-6(4)12/h1-2H,(H3,7,9,10,11,12)",pKa1,8.92,20,I=0.01,O5,Approximate,B89,,,"pteridine, 7-amino-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7065,Cc1nc2nc(O)nc(N)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)",pKaH1,3.41,20,,O5,Approximate,P30,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7065,Cc1nc2nc(O)nc(N)c2nc1C,"InChI=1S/C8H9N5O/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)",pKa1,10.53,20,,O5,Approximate,P30,,,"pteridine, 4-amino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7066,CC(C)Oc1nc(N)nc2nc(O)cnc12,"InChI=1S/C9H11N5O2/c1-4(2)16-8-6-7(13-9(10)14-8)12-5(15)3-11-6/h3-4H,1-2H3,(H3,10,12,13,14,15)",pKaH1,0.74,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7066,CC(C)Oc1nc(N)nc2nc(O)cnc12,"InChI=1S/C9H11N5O2/c1-4(2)16-8-6-7(13-9(10)14-8)12-5(15)3-11-6/h3-4H,1-2H3,(H3,10,12,13,14,15)",pKa1,7.6,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7067,Cc1nc2c(OC(C)C)nc(N)nc2nc1O,"InChI=1S/C10H13N5O2/c1-4(2)17-9-6-7(14-10(11)15-9)13-8(16)5(3)12-6/h4H,1-3H3,(H3,11,13,14,15,16)",pKaH1,1.14,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7067,Cc1nc2c(OC(C)C)nc(N)nc2nc1O,"InChI=1S/C10H13N5O2/c1-4(2)17-9-6-7(14-10(11)15-9)13-8(16)5(3)12-6/h4H,1-3H3,(H3,11,13,14,15,16)",pKa1,7.8,20,,"O5, O6",Uncertain,P32,,,"pteridine, 2-amino-7-hydroxy-4-isopropyloxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7068,COc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C7H7N5O2/c1-14-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)",pKaH1,2.37,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7068,COc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C7H7N5O2/c1-14-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)",pKa1,8.15,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7069,Cc1nc2c(N)ncnc2nc1O,"InChI=1S/C7H7N5O/c1-3-7(13)12-6-4(11-3)5(8)9-2-10-6/h2H,1H3,(H3,8,9,10,12,13)",pKaH1,2.8,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7069,Cc1nc2c(N)ncnc2nc1O,"InChI=1S/C7H7N5O/c1-3-7(13)12-6-4(11-3)5(8)9-2-10-6/h2H,1H3,(H3,8,9,10,12,13)",pKa1,8.13,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7070,CSc1nc(N)c2ncc(O)nc2n1,"InChI=1S/C7H7N5OS/c1-14-7-11-5(8)4-6(12-7)10-3(13)2-9-4/h2H,1H3,(H3,8,10,11,12,13)",pKaH1,1.56,20,,O6,Uncertain,S43,,,"pteridine, 4-amino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7071,CCCOc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C9H11N5O2/c1-2-3-16-5-4-11-7-6(12-5)8(15)14-9(10)13-7/h4H,2-3H2,1H3,(H3,10,11,13,14,15)",pKaH1,2.37,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-n-propyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7071,CCCOc1cnc2nc(N)nc(O)c2n1,"InChI=1S/C9H11N5O2/c1-2-3-16-5-4-11-7-6(12-5)8(15)14-9(10)13-7/h4H,2-3H2,1H3,(H3,10,11,13,14,15)",pKa1,8.1,20,,O,Uncertain,P31,,,"pteridine, 2-amino-4-hydroxy-6-n-propyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7072,COc1nc(N)c2nccnc2n1,"InChI=1S/C7H7N5O/c1-13-7-11-5(8)4-6(12-7)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,3.25,20,,O5,Uncertain,P30,,,"pteridine, 4-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7073,COc1cnc2c(N)ncnc2n1,"InChI=1S/C7H7N5O/c1-13-4-2-9-5-6(8)10-3-11-7(5)12-4/h2-3H,1H3,(H2,8,10,11,12)",pKaH1,2,20,,O5,Uncertain,S43,,,"pteridine, 4-amino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7074,COc1nc(N)c2nc(C)c(C)nc2n1,"InChI=1S/C9H11N5O/c1-4-5(2)12-8-6(11-4)7(10)13-9(14-8)15-3/h1-3H3,(H2,10,12,13,14)",pKaH1,3.56,20,,O5,Approximate,P30,,,"pteridine, 4-amino-2-methoxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7075,CNc1ncnc2nc(N)cnc12,"InChI=1S/C7H8N6/c1-9-6-5-7(12-3-11-6)13-4(8)2-10-5/h2-3H,1H3,(H3,8,9,11,12,13)",pKaH1,5.08,20,C=0.01M,E3bg,Approximate,B89,,,"pteridine, 7-amino-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7076,Cc1nc2c(=O)[nH]c(N)nc2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKaH1,-0.2,20,"C=2x10-5M, in aq. HCl solutions",O6,Uncertain,B20,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7076,Cc1nc2c(=O)[nH]c(N)nc2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKa1,8.54,20,C=2x10-5M. I=0.01,O5,Uncertain,B20,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7077,Cn1c(N)nc2c(c1=O)N=C(O)C(C)(C)N2,"InChI=1S/C9H13N5O2/c1-9(2)7(16)11-4-5(13-9)12-8(10)14(3)6(4)15/h13H,1-3H3,(H2,10,12)(H,11,16)",pKaH1,1.34,20,,O,Uncertain,P27,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6-hydroxy-3,7,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7077,Cn1c(N)nc2c(c1=O)N=C(O)C(C)(C)N2,"InChI=1S/C9H13N5O2/c1-9(2)7(16)11-4-5(13-9)12-8(10)14(3)6(4)15/h13H,1-3H3,(H2,10,12)(H,11,16)",pKa1,13.51,20,,O,Uncertain,P27,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-6-hydroxy-3,7,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7078,CC1=Nc2c(nc(N)n(C)c2=O)NC1(C)C,"InChI=1S/C10H15N5O/c1-5-10(2,3)14-7-6(12-5)8(16)15(4)9(11)13-7/h14H,1-4H3,(H2,11,13)",pKaH1,4.13,20,,E3bg,Uncertain,P37,,,"pteridine, 2-amino-3,4,7,8-tetrahydro-3,6,7,7-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7079,Cc1nc2nc(N)n(C)c(=O)c2n(C)c1=O,"InChI=1S/C9H11N5O2/c1-4-7(15)13(2)5-6(11-4)12-9(10)14(3)8(5)16/h1-3H3,(H2,10,12)",pKaH1,2,20,Insufficient details,,Uncertain,P25,,,"pteridine, 2-amino-3,4,5,6-tetrahydro-3,5,7-trimethyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7080,Oc1nc(Nc2ccccc2)c2nccnc2n1,"InChI=1S/C12H9N5O/c18-12-16-10-9(13-6-7-14-10)11(17-12)15-8-4-2-1-3-5-8/h1-7H,(H2,14,15,16,17,18)",pKaH1,1.76,20,,"O5, O6",Uncertain,P30,,,"pteridine, 4-anilino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7080,Oc1nc(Nc2ccccc2)c2nccnc2n1,"InChI=1S/C12H9N5O/c18-12-16-10-9(13-6-7-14-10)11(17-12)15-8-4-2-1-3-5-8/h1-7H,(H2,14,15,16,17,18)",pKa1,11.49,20,,"O5, O6",Uncertain,P30,,,"pteridine, 4-anilino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7081,CN(C)c1nc2c(c(N(C)C)n1)N(C(=O)c1ccccc1)CCN2,"InChI=1S/C17H22N6O/c1-21(2)15-13-14(19-17(20-15)22(3)4)18-10-11-23(13)16(24)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,18,19,20)",pKaH1,5.66,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5-benzoyl-2,4-bisdimethylamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7082,Oc1nc(NCc2ccccc2)c2nccnc2n1,"InChI=1S/C13H11N5O/c19-13-17-11-10(14-6-7-15-11)12(18-13)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,15,16,17,18,19)",pKaH1,2.04,20,,"O6, O7",Uncertain,P30,,,"pteridine, 4-benzylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7082,Oc1nc(NCc2ccccc2)c2nccnc2n1,"InChI=1S/C13H11N5O/c19-13-17-11-10(14-6-7-15-11)12(18-13)16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,15,16,17,18,19)",pKa1,12.41,20,,"O6, O7",Uncertain,P30,,,"pteridine, 4-benzylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7083,CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C,"InChI=1S/C15H16N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7,10H,8H2,1-2H3,(H2,17,18,20,21)",pKaH1,0.25,20,,O6,Uncertain,P28,,,"pteridine, 8-benzyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7083,CC1=Nc2c(O)nc(O)nc2N(Cc2ccccc2)C1C,"InChI=1S/C15H16N4O2/c1-9-10(2)19(8-11-6-4-3-5-7-11)13-12(16-9)14(20)18-15(21)17-13/h3-7,10H,8H2,1-2H3,(H2,17,18,20,21)",pKa1,9.04,20,,E3bg,Approximate,P28,,,"pteridine, 8-benzyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7084,O=c1cnc2cncnc2n1Cc1ccccc1,"InChI=1S/C13H10N4O/c18-12-7-15-11-6-14-9-16-13(11)17(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2",pKaH1,0.79,20,,O6,Approximate,B83,,,"pteridine, 8-benzyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7085,CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2,"InChI=1S/C17H22N4O/c1-4-20-11-15-16(19-17(20)22)21(13(3)12(2)18-15)10-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H,19,22)",pKaH1,0.15,20,,O6,Approximate,P28,,,"pteridine, 8-benzyl-3-ethyl-3,4,7,8-tetrahydro-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7085,CCN1CC2=C(N=C1O)N(Cc1ccccc1)C(C)C(C)=N2,"InChI=1S/C17H22N4O/c1-4-20-11-15-16(19-17(20)22)21(13(3)12(2)18-15)10-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H,19,22)",pKa1,0.95,20,,O5,Approximate,P28,,,"pteridine, 8-benzyl-3-ethyl-3,4,7,8-tetrahydro-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7086,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2Cc1ccccc1,"InChI=1S/C26H22N4O2/c1-29-25(31)22-24(28-26(29)32)30(17-18-11-5-2-6-12-18)23(20-15-9-4-10-16-20)21(27-22)19-13-7-3-8-14-19/h2-16,23H,17H2,1H3,(H,28,32)",pKaH1,-0.57,20,,O6,Uncertain,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7086,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2Cc1ccccc1,"InChI=1S/C26H22N4O2/c1-29-25(31)22-24(28-26(29)32)30(17-18-11-5-2-6-12-18)23(20-15-9-4-10-16-20)21(27-22)19-13-7-3-8-14-19/h2-16,23H,17H2,1H3,(H,28,32)",pKa1,10.1,20,,O5,Uncertain,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7087,Cn1c(O)nc2c(c1=O)N=CCN2Cc1ccccc1,"InChI=1S/C14H14N4O2/c1-17-13(19)11-12(16-14(17)20)18(8-7-15-11)9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,20)",pKaH1,-0.69,20,,O6,Uncertain,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7087,Cn1c(O)nc2c(c1=O)N=CCN2Cc1ccccc1,"InChI=1S/C14H14N4O2/c1-17-13(19)11-12(16-14(17)20)18(8-7-15-11)9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,20)",pKa1,9.95,20,,O5,Approximate,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7088,CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C,"InChI=1S/C16H18N4O2/c1-10-11(2)20(9-12-7-5-4-6-8-12)14-13(17-10)15(21)19(3)16(22)18-14/h4-8,11H,9H2,1-3H3,(H,18,22)",pKaH1,0.1,20,,O6,Approximate,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7088,CC1=Nc2c(nc(O)n(C)c2=O)N(Cc2ccccc2)C1C,"InChI=1S/C16H18N4O2/c1-10-11(2)20(9-12-7-5-4-6-8-12)14-13(17-10)15(21)19(3)16(22)18-14/h4-8,11H,9H2,1-3H3,(H,18,22)",pKa1,9.37,20,,O5,Approximate,P28,,,"pteridine, 8-benzyl-3,4,7,8-tetrahydro-2-hydroxy-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7089,CC(=O)Nc1nc(NC(C)=O)c2nccnc2n1,"InChI=1S/C10H10N6O2/c1-5(17)13-9-7-8(12-4-3-11-7)15-10(16-9)14-6(2)18/h3-4H,1-2H3,(H2,12,13,14,15,16,17,18)",pKaH1,2.02,20,,O,Uncertain,K29,,,"pteridine, 2,4-bisacetamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7090,CC(=O)Nc1nc(NC(C)=O)c2c(n1)N(C(C)=O)CCN2C(C)=O,"InChI=1S/C14H18N6O4/c1-7(21)15-12-11-13(18-14(17-12)16-8(2)22)20(10(4)24)6-5-19(11)9(3)23/h5-6H2,1-4H3,(H2,15,16,17,18,21,22)",pKaH1,2.12,20,,O8,Uncertain,K29,,,"pteridine, 2,4-bisacetamido-5,8-diacetyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7091,CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1,"InChI=1S/C10H14N6O/c1-15(2)9-7-8(11-5-6(17)12-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,17)",pKaH1,5.1,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-bisdimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7091,CN(C)c1nc(N(C)C)c2[nH]c(=O)cnc2n1,"InChI=1S/C10H14N6O/c1-15(2)9-7-8(11-5-6(17)12-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,17)",pKa1,8.02,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-bisdimethylamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7092,CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1,"InChI=1S/C10H14N6O/c1-15(2)9-7-8(12-6(17)5-11-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,13,14,17)",pKaH1,2.78,20,,O,Uncertain,K30,,,"pteridine, 2,4-bisdimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7092,CN(C)c1nc(N(C)C)c2ncc(=O)[nH]c2n1,"InChI=1S/C10H14N6O/c1-15(2)9-7-8(12-6(17)5-11-7)13-10(14-9)16(3)4/h5H,1-4H3,(H,12,13,14,17)",pKa1,9.37,20,,O,Uncertain,K30,,,"pteridine, 2,4-bisdimethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7093,CN(C)c1nc2c(c(N(C)C)n1)NC(=O)CN2,"InChI=1S/C10H16N6O/c1-15(2)9-7-8(11-5-6(17)12-7)13-10(14-9)16(3)4/h5H2,1-4H3,(H,12,17)(H,11,13,14)",pKaH1,5.16,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-bisdimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7094,CNc1nc(NC)c2nccnc2n1,"InChI=1S/C8H10N6/c1-9-6-5-7(12-4-3-11-5)14-8(10-2)13-6/h3-4H,1-2H3,(H2,9,10,12,13,14)",pKaH1,6.15,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-bismethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7095,CCCCNc1ncc2nccnc2n1,"InChI=1S/C10H13N5/c1-2-3-4-13-10-14-7-8-9(15-10)12-6-5-11-8/h5-7H,2-4H2,1H3,(H,12,13,14,15)",pKaH1,3.97,20,C=0.001M,E3bg,Approximate,B80,,,"pteridine, 2-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7096,CCC(C)Nc1ncc2nccnc2n1,"InChI=1S/C10H13N5/c1-3-7(2)14-10-13-6-8-9(15-10)12-5-4-11-8/h4-7H,3H2,1-2H3,(H,12,13,14,15)",pKaH1,3.75,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-sec-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7097,CC(C)(C)Nc1ncc2nccnc2n1,"InChI=1S/C10H13N5/c1-10(2,3)15-9-13-6-7-8(14-9)12-5-4-11-7/h4-6H,1-3H3,(H,12,13,14,15)",pKaH1,3.33,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-t-butylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7098,CCC(C)Nc1nc(C)c2nc(C)c(C)nc2n1,"InChI=1S/C13H19N5/c1-6-7(2)14-13-17-10(5)11-12(18-13)16-9(4)8(3)15-11/h7H,6H2,1-5H3,(H,14,16,17,18)",pKaH1,3.25,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-sec-butylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7099,Clc1cnc2ncncc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,pKaH1,3.67,20,"equilibrium pK, cation covalently hydrated",O5,Uncertain,A16,,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7099,Clc1cnc2ncncc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H,pK(covalently hydrated),4.17,20,pK value of covalently hydrated species,O5,Uncertain,A16,,,"pteridine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, +perrin_supp7100,Clc1cnc2cncnc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,pKaH1,3.21,20,"equilibrium pK, cation covalently hydrated",O5,Approximate,A16,,,"pteridine, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7100,Clc1cnc2cncnc2n1,InChI=1S/C6H3ClN4/c7-5-2-9-4-1-8-3-10-6(4)11-5/h1-3H,pK(covalently hydrated),3.74,20,pK value of covalently hydrated species,O5,Uncertain,A16,,,"pteridine, 7-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, +perrin_supp7101,Cc1nc2cnc(N(C)C)nc2n(C2CCCCC2)c1=O,"InChI=1S/C15H21N5O/c1-10-14(21)20(11-7-5-4-6-8-11)13-12(17-10)9-16-15(18-13)19(2)3/h9,11H,4-8H2,1-3H3",pKaH1,2.77,20,,O,Uncertain,P26,,,"pteridine, 8-cyclohexyl-2-dimethylamino-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7102,CC(=O)N1CCN(C(C)=O)c2c(N(C)C)nc(N(C)C)nc21,"InChI=1S/C14H22N6O2/c1-9(21)19-7-8-20(10(2)22)13-11(19)12(17(3)4)15-14(16-13)18(5)6/h7-8H2,1-6H3",pKaH1,3.74,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 5,8-diacetyl-2,4-bidismethylamino-5,6,7,8-tetrahydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7103,Nc1nc2cncnc2nc1N,"InChI=1S/C6H6N6/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,(H2,7,11)(H2,8,9,10,12)",pKaH1,3.49,20,I=0.01,O5,Approximate,A17,,,"pteridine, 6,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7103,Nc1nc2cncnc2nc1N,"InChI=1S/C6H6N6/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,(H2,7,11)(H2,8,9,10,12)",pKaH2,-0.35,20,Ho scale,O6,Uncertain,A17,,,"pteridine, 6,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7104,Nc1nc(N)c2c(n1)NCCN2C(=O)c1ccccc1,"InChI=1S/C13H14N6O/c14-10-9-11(18-13(15)17-10)16-6-7-19(9)12(20)8-4-2-1-3-5-8/h1-5H,6-7H2,(H5,14,15,16,17,18)",pKaH1,5.91,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5-benzoyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,"InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)",pKaH1,1.94,20,I=0.1,O5,Approximate,B74,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,"InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)",pKa1,5.17,20,I=0.1,O5,Approximate,B74,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,"InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)",pKaH1,1.4,not_stated,I=0.1,O,Uncertain,D13,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7105,Nc1nc(N)c2nc(C(=O)O)cnc2n1,"InChI=1S/C7H6N6O2/c8-4-3-5(13-7(9)12-4)10-1-2(11-3)6(14)15/h1H,(H,14,15)(H4,8,9,10,12,13)",pKa1,5,not_stated,I=0.1,O,Uncertain,D13,,,"pteridine, 2,4-diamino-6-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7106,Nc1nc(N)c2c(n1)NCCN2C(=O)CCl,"InChI=1S/C8H11ClN6O/c9-3-4(16)15-2-1-12-7-5(15)6(10)13-8(11)14-7/h1-3H2,(H5,10,11,12,13,14)",pKaH1,5.7,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5-chloroacetyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7107,CC(C)Oc1nc(N)nc2nc(N)c(C#N)nc12,"InChI=1S/C10H11N7O/c1-4(2)18-9-6-8(16-10(13)17-9)15-7(12)5(3-11)14-6/h4H,1-2H3,(H4,12,13,15,16,17)",pKaH1,4.1,20,,O5,Uncertain,P32,,,"pteridine, 2,7-diamino-6-cyano-4-isopropyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7108,COC1=Nc2c(N)nc(N)nc2NC1,"InChI=1S/C7H10N6O/c1-14-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H2,1H3,(H5,8,9,10,12,13)",pKaH1,6.14,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-diamino-7,8-dihydro-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7109,Nc1nc(N)c2[nH]c(=O)cnc2n1,"InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12)",pKaH1,4.49,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7109,Nc1nc(N)c2[nH]c(=O)cnc2n1,"InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H,(H,10,13)(H4,7,8,9,11,12)",pKa1,7.1,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-5,6-dihydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7110,Nc1nc(N)c2ncc(=O)[nH]c2n1,"InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)10-2(13)1-9-3/h1H,(H5,7,8,10,11,12,13)",pKaH1,2.74,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7110,Nc1nc(N)c2ncc(=O)[nH]c2n1,"InChI=1S/C6H6N6O/c7-4-3-5(12-6(8)11-4)10-2(13)1-9-3/h1H,(H5,7,8,10,11,12,13)",pKa1,7.89,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7111,Nc1nc(N)c2c(n1)NCCN2C=O,"InChI=1S/C7H10N6O/c8-5-4-6(12-7(9)11-5)10-1-2-13(4)3-14/h3H,1-2H2,(H5,8,9,10,11,12)",pKaH1,5.76,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5-formyl-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7112,COc1cnc2nc(N)nc(N)c2n1,"InChI=1S/C7H8N6O/c1-14-3-2-10-6-4(11-3)5(8)12-7(9)13-6/h2H,1H3,(H4,8,9,10,12,13)",pKaH1,5.51,20,,O,Uncertain,K30,,,"pteridine, 2,4-diamino-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7113,Nc1nc(N)c2c(n1)NCCN2,"InChI=1S/C6H10N6/c7-4-3-5(10-2-1-9-3)12-6(8)11-4/h9H,1-2H2,(H5,7,8,10,11,12)",pKaH1,6.71,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7114,Nc1nc(N)c2c(n1)NCC(=O)N2,"InChI=1S/C6H8N6O/c7-4-3-5(12-6(8)11-4)9-1-2(13)10-3/h1H2,(H,10,13)(H5,7,8,9,11,12)",pKaH1,5.34,20,C=0.001M,E3bg,Approximate,K30,,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7115,COc1cc(C(=O)N2CCNc3nc(N)nc(N)c32)cc(OC)c1OC,"InChI=1S/C16H20N6O4/c1-24-9-6-8(7-10(25-2)12(9)26-3)15(23)22-5-4-19-14-11(22)13(17)20-16(18)21-14/h6-7H,4-5H2,1-3H3,(H5,17,18,19,20,21)",pKaH1,5.77,20,C=0.001M,E3bg,Approximate,K29,,,"pteridine, 2,4-diamino-5,6,7,8-tetrahydro-5-(3,4,5-trimethoxy)benzoyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7116,Clc1nc2cncnc2nc1Cl,InChI=1S/C6H2Cl2N4/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,pKaH1,3.22,20,"equilibrium pK, cation covalently hydrated",O5,Uncertain,A16,,,"pteridine, 6,7-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7116,Clc1nc2cncnc2nc1Cl,InChI=1S/C6H2Cl2N4/c7-4-5(8)12-6-3(11-4)1-9-2-10-6/h1-2H,pK(covalently hydrated),3.67,20,pk value of covalently hydrated species,O5,Uncertain,A16,,,"pteridine, 6,7-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, +perrin_supp7117,CCOc1nc(C(=O)O)nc2c1NC(OCC)C(OCC)N2,"InChI=1S/C13H20N4O5/c1-4-20-10-7-8(15-9(17-10)13(18)19)16-12(22-6-3)11(14-7)21-5-2/h11-12,14H,4-6H2,1-3H3,(H,18,19)(H,15,16,17)",pKaH1,3.6,20,C=0.002M,E3bg,Approximate,C20,,,"pteridine, 6,7-diethoxy-4-ethoxycarboxy-5,6,7,8-tetrahydro-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7118,CCN(CC)c1ncc2nccnc2n1,"InChI=1S/C10H13N5/c1-3-15(4-2)10-13-7-8-9(14-10)12-6-5-11-8/h5-7H,3-4H2,1-2H3",pKaH1,3.13,20,,O5,Approximate,B80,,,"pteridine, 2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7119,C1=Nc2nccnc2CN1,"InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-2,4H,3H2,(H,7,9,10)",pKaH1,6.36,20,C=5x10-5M,O5,Approximate,A21,,,"pteridine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7120,Cc1nc2c(O)nc(=O)n(C)c2nc1O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)11-8(15)12(5)2/h1-2H3,(H,10,13)(H,11,14,15)",pKaH1,-1.3,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 3.74, 10.63",O6,Uncertain,P49,,,"pteridine, 1,2-dihydro-4,7-dihydroxy-1,6-dimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7121,Cc1nc2c(=O)n(C)c(O)nc2nc1O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)12(2)8(15)11-5/h1-2H3,(H2,10,11,13,15)",pKaH1,-1.4,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.21, 10.45",O6,Uncertain,P49,,,"pteridine, 3,4-dihydro-2,7-dihydroxy-3,6-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7122,Cc1nc2c(O)nc(O)nc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h1-2H3,(H2,10,11,13,15)",pKaH1,-1.65,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.32, 13.18",O6,Uncertain,P49,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7123,CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C,"InChI=1S/C13H20N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h6-8,10,18-21H,3-4H2,1-2H3,(H2,15,16,22,23)",pKaH1,0.56,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-8-ribityl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7123,CC1=Nc2c(O)nc(O)nc2N(CC(O)C(O)C(O)CO)C1C,"InChI=1S/C13H20N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h6-8,10,18-21H,3-4H2,1-2H3,(H2,15,16,22,23)",pKa1,8.29,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-8-ribityl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7124,OCCN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C8H10N4O3/c13-4-3-12-2-1-9-5-6(12)10-8(15)11-7(5)14/h1,13H,2-4H2,(H2,10,11,14,15)",pKaH1,-0.5,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7124,OCCN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C8H10N4O3/c13-4-3-12-2-1-9-5-6(12)10-8(15)11-7(5)14/h1,13H,2-4H2,(H2,10,11,14,15)",pKa1,9.7,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7125,CC1=Nc2c(O)nc(O)nc2N(CCO)C1C,"InChI=1S/C10H14N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h6,15H,3-4H2,1-2H3,(H2,12,13,16,17)",pKaH1,0.5,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7125,CC1=Nc2c(O)nc(O)nc2N(CCO)C1C,"InChI=1S/C10H14N4O3/c1-5-6(2)14(3-4-15)8-7(11-5)9(16)13-10(17)12-8/h6,15H,3-4H2,1-2H3,(H2,12,13,16,17)",pKa1,9.35,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7126,OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C20H18N4O3/c25-12-11-24-17(14-9-5-2-6-10-14)15(13-7-3-1-4-8-13)21-16-18(24)22-20(27)23-19(16)26/h1-10,17,25H,11-12H2,(H2,22,23,26,27)",pKaH1,-0.13,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7126,OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C20H18N4O3/c25-12-11-24-17(14-9-5-2-6-10-14)15(13-7-3-1-4-8-13)21-16-18(24)22-20(27)23-19(16)26/h1-10,17,25H,11-12H2,(H2,22,23,26,27)",pKa1,7.89,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-(2-hydroxyethyl)-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7127,CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C,"InChI=1S/C13H20N4O2/c1-6(2)8-10(7(3)4)17(5)11-9(14-8)12(18)16-13(19)15-11/h6-7,10H,1-5H3,(H2,15,16,18,19)",pKaH1,0.72,20,,O6,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-diisopropyl-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7127,CC(C)C1=Nc2c(O)nc(O)nc2N(C)C1C(C)C,"InChI=1S/C13H20N4O2/c1-6(2)8-10(7(3)4)17(5)11-9(14-8)12(18)16-13(19)15-11/h6-7,10H,1-5H3,(H2,15,16,18,19)",pKa1,8.98,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7-diisopropyl-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7129,CN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C7H8N4O2/c1-11-3-2-8-4-5(11)9-7(13)10-6(4)12/h2H,3H2,1H3,(H2,9,10,12,13)",pKaH1,-0.1,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7129,CN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C7H8N4O2/c1-11-3-2-8-4-5(11)9-7(13)10-6(4)12/h2H,3H2,1H3,(H2,9,10,12,13)",pKa1,9.89,20,,E3bg,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7130,CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C19H16N4O2/c1-23-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)20-15-17(23)21-19(25)22-18(15)24/h2-11,16H,1H3,(H2,21,22,24,25)",pKaH1,0.36,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7130,CN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C19H16N4O2/c1-23-16(13-10-6-3-7-11-13)14(12-8-4-2-5-9-12)20-15-17(23)21-19(25)22-18(15)24/h2-11,16H,1H3,(H2,21,22,24,25)",pKa1,9.69,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7131,Cn1c(=O)nc(O)c2ncc(O)nc21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)8-2-3(12)9-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKaH1,-2.4,4,"Ho scale , aq. H2SO4 solutions, Acidic pK values at 3.33, 10.50",O6,Uncertain,P49,,,"pteridine, 1,2-dihydro-4,7-dihydroxy-1-methyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7132,Cn1c(O)nc2nc(O)cnc2c1=O,"InChI=1S/C7H6N4O3/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2H,1H3,(H2,9,10,12,14)",pKaH1,-2.8,20,"Ho scale , aq. H2SO4 solutions, Acidic pK values at, 3.68, 10.20",O6,Uncertain,P49,,,"pteridine, 3,4-dihydro-2,7-dihydroxy-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7133,Cn1c(=O)cnc2c(O)nc(O)nc21,"InChI=1S/C7H6N4O3/c1-11-3(12)2-8-4-5(11)9-7(14)10-6(4)13/h2H,1H3,(H2,9,10,13,14)",pKaH1,-3,20,"Ho scale , aq. H2SO4 solutions, Acidic pK values at 3.62, 12.98",O6,Uncertain,P49,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7134,CC1=Nc2c(O)nc(O)nc2N(C)C1C,"InChI=1S/C9H12N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h5H,1-3H3,(H2,11,12,14,15)",pKaH1,0.85,20,,O6,Uncertain,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7134,CC1=Nc2c(O)nc(O)nc2N(C)C1C,"InChI=1S/C9H12N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h5H,1-3H3,(H2,11,12,14,15)",pKa1,9.9,20,,O5,Approximate,P28,,,"pteridine, 7,8-dihydro-2,4-dihydroxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7135,OC1=Nc2ncncc2NC1,"InChI=1S/C6H6N4O/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1,3,8H,2H2,(H,7,9,10,11)",pKaH1,3.31,20,I=0.01,O5,Approximate,A18,,,"pteridine, 5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7136,CC1=Nc2nc(C)c(C)nc2C(C)(O)N1,"InChI=1S/C10H14N4O/c1-5-6(2)12-9-8(11-5)10(4,15)14-7(3)13-9/h15H,1-4H3,(H,12,13,14)",pKaH1,6.71,20,"rapid-reaction measurements of pKa of “hydrated 2,4,6,7-tetramethylpteridine""",O5,Approximate,A26,,,"pteridine, 3,4-dihydro-4-hydroxy-2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7137,Cc1nc2c(OC(C)C)nc(=N)nc-2n(C)c1C,"InChI=1S/C12H17N5O/c1-6(2)18-11-9-10(15-12(13)16-11)17(5)8(4)7(3)14-9/h6,13H,1-5H3",pKaH1,7.81,20,,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-isopropyloxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7138,COc1nc(=N)nc2n(C)c(C)c(C)nc1-2,"InChI=1S/C10H13N5O/c1-5-6(2)15(3)8-7(12-5)9(16-4)14-10(11)13-8/h11H,1-4H3",pKaH1(cat-ringN),7.33,20,equilibrium between cation and ring-opened neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7138,COc1nc(=N)nc2n(C)c(C)c(C)nc1-2,"InChI=1S/C10H13N5O/c1-5-6(2)15(3)8-7(12-5)9(16-4)14-10(11)13-8/h11H,1-4H3",pKaH1(ringcat-ringN),3.83,20,equilibrium between ring-opened cation and ring-opened neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7138,COc1nc(=N)nc2n(C)c(C)c(C)nc1-2,"InChI=1S/C10H13N5O/c1-5-6(2)15(3)8-7(12-5)9(16-4)14-10(11)13-8/h11H,1-4H3",pKaH1(cat-N),9.97,20,equilibrium between cation and anhydrous neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,8-dihydro-2-imino-4-methoxy-6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7139,Cn1cncc2ncc(=N)nc1-2,"InChI=1S/C7H7N5/c1-12-4-9-2-5-7(12)11-6(8)3-10-5/h2-4,8H,1H3",pKaH1,8.28,20,I=0.01,O5,Approximate,B89,,,"pteridine, 1,7-dihydro-7-imino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7140,Cn1cnc2nc(=N)cnc-2c1,"InChI=1S/C7H7N5/c1-12-3-5-7(10-4-12)11-6(8)2-9-5/h2-4,8H,1H3",pKaH1,6.77,20,I=0.01,O5,Approximate,B89,,,"pteridine, 3,7-dihydro-7-imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7141,CC1=Nc2nccnc2CN1,"InChI=1S/C7H8N4/c1-5-10-4-6-7(11-5)9-3-2-8-6/h2-3H,4H2,1H3,(H,9,10,11)",pKaH1,7.26,20,"C=5x10-5M, I=0.01",O5,Approximate,A21,,,"pteridine, 3,4-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7142,Cc1cnc2c(n1)CNC=N2,"InChI=1S/C7H8N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2,4H,3H2,1H3,(H,8,9,10)",pKaH1,6.66,20,"C=5x10-5M, I=0.01",O5,Approximate,A21,,,"pteridine, 3,4-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7143,CSC1=Nc2nccnc2CN1,"InChI=1S/C7H8N4S/c1-12-7-10-4-5-6(11-7)9-3-2-8-5/h2-3H,4H2,1H3,(H,9,10,11)",pKaH1,4.96,20,I=0.01,O5,Approximate,A20,,,"pteridine, 3,4-dihydro-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7144,Oc1nc2cncnc2nc1O,"InChI=1S/C6H4N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKaH1,0.9,20,"Ho scale, aq. HCl solutions",O6,Approximate,A17,,,"pteridine, 6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7145,CNc1nc(O)c2nc(C)c(O)nc2n1,"InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)",pKaH1,2.15,not_stated,From change of fluorescence spectrum with pH,O,Uncertain,K28,,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7145,CNc1nc(O)c2nc(C)c(O)nc2n1,"InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)",pKa1,7.75,not_stated,From change of fluorescence spectrum with pH,O,Uncertain,K28,,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7145,CNc1nc(O)c2nc(C)c(O)nc2n1,"InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13-8(9-2)12-5/h1-2H3,(H3,9,11,12,13,14,15)",pKa2,9.94,not_stated,From change of fluorescence spectrum with pH,O,Uncertain,K28,,,"pteridine, 4,7-dihydroxy-6-methyl-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7146,Sc1nc2cncnc2nc1S,"InChI=1S/C6H4N4S2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKaH1,0.74,20,,"O5, O6",Approximate,A17,,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7146,Sc1nc2cncnc2nc1S,"InChI=1S/C6H4N4S2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,5.21,20,,"O5, O6",Approximate,A17,,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7146,Sc1nc2cncnc2nc1S,"InChI=1S/C6H4N4S2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,8.14,20,,"O5, O6",Approximate,A17,,,"pteridine, 6,7-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7147,Cc1nc2cnc(N(C)C)nc2n(C)c1=O,"InChI=1S/C10H13N5O/c1-6-9(16)15(4)8-7(12-6)5-11-10(13-8)14(2)3/h5H,1-4H3",pKaH1,2.62,20,,O,Uncertain,P26,,,"pteridine, 2-dimethylamino-7,8-dihydro-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7148,Cc1nc2c(N(C)C)ncnc2n(C)c1=O,"InChI=1S/C10H13N5O/c1-6-10(16)15(4)9-7(13-6)8(14(2)3)11-5-12-9/h5H,1-4H3",pKaH1,2.42,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7,8-dihydro-6,8-dimethyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7149,Cc1nc2c(=O)nc(N(C)C)nc-2n(CCO)c1C,"InChI=1S/C12H17N5O2/c1-7-8(2)17(5-6-18)10-9(13-7)11(19)15-12(14-10)16(3)4/h18H,5-6H2,1-4H3",pKaH1,5.8,20,,O5,Approximate,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7149,Cc1nc2c(=O)nc(N(C)C)nc-2n(CCO)c1C,"InChI=1S/C12H17N5O2/c1-7-8(2)17(5-6-18)10-9(13-7)11(19)15-12(14-10)16(3)4/h18H,5-6H2,1-4H3",pKa1,12.59,20,,O6,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-6,7-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7150,CN(C)c1nc2n(CCO)ccnc-2c(=O)n1,"InChI=1S/C10H13N5O2/c1-14(2)10-12-8-7(9(17)13-10)11-3-4-15(8)5-6-16/h3-4,16H,5-6H2,1-2H3",pKaH1,5.17,20,C=0.001M,E3bg,Approximate,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7150,CN(C)c1nc2n(CCO)ccnc-2c(=O)n1,"InChI=1S/C10H13N5O2/c1-14(2)10-12-8-7(9(17)13-10)11-3-4-15(8)5-6-16/h3-4,16H,5-6H2,1-2H3",pKa1,12.89,20,C=0.001M,O7,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7151,CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C22H21N5O2/c1-26(2)22-24-20-18(21(29)25-22)23-17(15-9-5-3-6-10-15)19(27(20)13-14-28)16-11-7-4-8-12-16/h3-12,28H,13-14H2,1-2H3",pKaH1,4.91,20,,O5,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7151,CN(C)c1nc2n(CCO)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C22H21N5O2/c1-26(2)22-24-20-18(21(29)25-22)23-17(15-9-5-3-6-10-15)19(27(20)13-14-28)16-11-7-4-8-12-16/h3-12,28H,13-14H2,1-2H3",pKa1,11.66,20,,O5,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-(2-hydroxyethyl)-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7152,CN(C)c1nc2n(C)ccnc-2c(=O)n1,"InChI=1S/C9H11N5O/c1-13(2)9-11-7-6(8(15)12-9)10-4-5-14(7)3/h4-5H,1-3H3",pKaH1,5.09,20,C=0.001 M,E3bg,Approximate,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7152,CN(C)c1nc2n(C)ccnc-2c(=O)n1,"InChI=1S/C9H11N5O/c1-13(2)9-11-7-6(8(15)12-9)10-4-5-14(7)3/h4-5H,1-3H3",pKa1,13.32,20,C=0.001 M,O7,Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7153,CN(C)c1ncnc2c1ncc(=O)n2C,"InChI=1S/C9H11N5O/c1-13(2)8-7-9(12-5-11-8)14(3)6(15)4-10-7/h4-5H,1-3H3",pKaH1,2.1,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7,8-dihydro-8-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7154,CN(C)c1nc2n(C)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C21H19N5O/c1-25(2)21-23-19-17(20(27)24-21)22-16(14-10-6-4-7-11-14)18(26(19)3)15-12-8-5-9-13-15/h4-13H,1-3H3",pKaH1,5.2,20,,"O5, O7",Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7154,CN(C)c1nc2n(C)c(-c3ccccc3)c(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C21H19N5O/c1-25(2)21-23-19-17(20(27)24-21)22-16(14-10-6-4-7-11-14)18(26(19)3)15-12-8-5-9-13-15/h4-13H,1-3H3",pKa1,13.01,20,,"O5, O7",Uncertain,P29,,,"pteridine, 2-dimethylamino-4,8-dihydro-8-methyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7155,Cc1nc2c(N(C)C)ncnc2n(-c2ccccn2)c1=O,"InChI=1S/C14H14N6O/c1-9-14(21)20(10-6-4-5-7-15-10)13-11(18-9)12(19(2)3)16-8-17-13/h4-8H,1-3H3",pKaH1,2.04,20,,O6,Uncertain,B107,,,"pteridine, 4-dimethylamino-7,8-dihydro-6-methyl-7-oxo-8-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7156,Cc1nc2c(N(C)C)nc(=O)n(C)c2nc1C,InChI=1S/C11H15N5O/c1-6-7(2)13-10-8(12-6)9(15(3)4)14-11(17)16(10)5/h1-5H3,pKaH1,3.28,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-1,2-dihydro-1,6,7-trimethyl-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7157,CCn1c(=O)cnc2cnc(N(C)C)nc21,"InChI=1S/C10H13N5O/c1-4-15-8(16)6-11-7-5-12-10(14(2)3)13-9(7)15/h5-6H,4H2,1-3H3",pKaH1,2.14,20,No details,O,Uncertain,P34,,,"pteridine, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7157,CCn1c(=O)cnc2cnc(N(C)C)nc21,"InChI=1S/C10H13N5O/c1-4-15-8(16)6-11-7-5-12-10(14(2)3)13-9(7)15/h5-6H,4H2,1-3H3",pKaH1,2.3,20,No details,,Uncertain,P36,,,"pteridine, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7158,CN(C)c1ncc2ncc(O)nc2n1,"InChI=1S/C8H9N5O/c1-13(2)8-10-3-5-7(12-8)11-6(14)4-9-5/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.02,20,,O,Uncertain,P34,,,"pteridine, 2-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7158,CN(C)c1ncc2ncc(O)nc2n1,"InChI=1S/C8H9N5O/c1-13(2)8-10-3-5-7(12-8)11-6(14)4-9-5/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,7.97,20,,E3bg,Uncertain,P34,,,"pteridine, 2-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7159,CN(C)c1nc(O)nc2nccnc12,"InChI=1S/C8H9N5O/c1-13(2)7-5-6(10-4-3-9-5)11-8(14)12-7/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.72,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7159,CN(C)c1nc(O)nc2nccnc12,"InChI=1S/C8H9N5O/c1-13(2)7-5-6(10-4-3-9-5)11-8(14)12-7/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,10.43,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7160,CN(C)c1ncnc2ncc(O)nc12,"InChI=1S/C8H9N5O/c1-13(2)8-6-7(10-4-11-8)9-3-5(14)12-6/h3-4H,1-2H3,(H,12,14)",pKaH1,3.85,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7161,CN(C)c1ncnc2nc(O)cnc12,"InChI=1S/C8H9N5O/c1-13(2)8-6-7(10-4-11-8)12-5(14)3-9-6/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.18,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7161,CN(C)c1ncnc2nc(O)cnc12,"InChI=1S/C8H9N5O/c1-13(2)8-6-7(10-4-11-8)12-5(14)3-9-6/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,7.5,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7162,Cc1nc2nc(O)nc(N(C)C)c2nc1C,"InChI=1S/C10H13N5O/c1-5-6(2)12-8-7(11-5)9(15(3)4)14-10(16)13-8/h1-4H3,(H,12,13,14,16)",pKaH1,3.26,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7162,Cc1nc2nc(O)nc(N(C)C)c2nc1C,"InChI=1S/C10H13N5O/c1-5-6(2)12-8-7(11-5)9(15(3)4)14-10(16)13-8/h1-4H3,(H,12,13,14,16)",pKa1,10.58,20,,O5,Uncertain,P30,,,"pteridine, 4-dimethylamino-2-hydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7163,CSc1nc(N(C)C)c2ncc(O)nc2n1,"InChI=1S/C9H11N5OS/c1-14(2)8-6-7(11-5(15)4-10-6)12-9(13-8)16-3/h4H,1-3H3,(H,11,12,13,15)",pKaH1,2.24,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7163,CSc1nc(N(C)C)c2ncc(O)nc2n1,"InChI=1S/C9H11N5OS/c1-14(2)8-6-7(11-5(15)4-10-6)12-9(13-8)16-3/h4H,1-3H3,(H,11,12,13,15)",pKa1,7.78,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-hydroxy-2-methylmercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7164,COc1cnc2c(N(C)C)ncnc2n1,"InChI=1S/C9H11N5O/c1-14(2)9-7-8(11-5-12-9)13-6(15-3)4-10-7/h4-5H,1-3H3",pKaH1,2,20,,O5,Uncertain,S43,,,"pteridine, 4-dimethylamino-7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7165,CC1(C)CC(=O)C(C2Nc3cncnc3N=C2O)C(=O)C1,"InChI=1S/C14H16N4O3/c1-14(2)3-8(19)10(9(20)4-14)11-13(21)18-12-7(17-11)5-15-6-16-12/h5-6,10-11,17H,3-4H2,1-2H3,(H,15,16,18,21)",pKaH1,3.3,20,I=0.01,O5,Approximate,A18,,,"pteridine, 6-(4,4-dimethyl-2,6-dioxocyclohexyl)-5,6-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7166,Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1=O,"InChI=1S/C15H21N5O6/c1-6-13(25)20(12-7(17-6)4-16-15(18-12)19(2)3)14-11(24)10(23)9(22)8(5-21)26-14/h4,8-11,14,21-24H,5H2,1-3H3/t8-,9+,10+,11-,14-/m1/s1",pKaH1,2.14,20,,O,Uncertain,P26,,,"pteridine, 2-dimethylamino-8-(β-D-galactopyranosyl)-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7167,Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O,"InChI=1S/C15H21N5O6/c1-6-13(25)20(12-7(17-6)4-16-15(18-12)19(2)3)14-11(24)10(23)9(22)8(5-21)26-14/h4,8-11,14,21-24H,5H2,1-3H3/t8-,9-,10+,11-,14-/m1/s1",pKaH1,1.99,20,,O,Uncertain,P26,,,"pteridine, 2-dimethylamino-8-(β-D-glucopyranosyl)-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7168,CCOC(=O)c1ncc2nccnc2n1,"InChI=1S/C9H8N4O2/c1-2-15-9(14)8-12-5-6-7(13-8)11-4-3-10-6/h3-5H,2H2,1H3",pKaH1,2.73,20,C=3x10-5M. equilibrium pK involving covalently hydrated species,E3bg,Approximate,A21,,,"pteridine, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7169,CCOC(=O)N1CN=Cc2nccnc21,"InChI=1S/C9H10N4O2/c1-2-15-9(14)13-6-10-5-7-8(13)12-4-3-11-7/h3-5H,2,6H2,1H3",pKaH1,3.62,20,I=0.01,O5,Approximate,C20,,,"pteridine, 1-ethoxycarbonyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7170,CCOC(=O)c1ncnc2ncc(C)nc12,"InChI=1S/C10H10N4O2/c1-3-16-10(15)8-7-9(13-5-12-8)11-4-6(2)14-7/h4-5H,3H2,1-2H3",pKaH1,3.69,20,I=0.016 1,O5,Approximate,C20,,,"pteridine, 4-ethoxycarbonyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7171,CCOC(=O)c1ncnc2nc(C)cnc12,"InChI=1S/C10H10N4O2/c1-3-16-10(15)8-7-9(13-5-12-8)14-6(2)4-11-7/h4-5H,3H2,1-2H3",pKaH1,3.69,20,"C=0.04M, equilibrium pK",E3bg,Approximate,C20,,,"pteridine, 4-ethoxycarbonyl-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7172,CCOC(=O)C(C(C)=O)C1C=Nc2ncncc2N1,"InChI=1S/C12H14N4O3/c1-3-19-12(18)10(7(2)17)8-5-14-11-9(16-8)4-13-6-15-11/h4-6,8,10,16H,3H2,1-2H3",pKaH1,3.11,20,I=0.01,O5,Approximate,A18,,,"pteridine, 6-(1-ethoxycarbonyl-2-oxopropyl)-5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7173,CCOC(=O)C1NCc2nccnc2N1,"InChI=1S/C9H12N4O2/c1-2-15-9(14)8-12-5-6-7(13-8)11-4-3-10-6/h3-4,8,12H,2,5H2,1H3,(H,11,13)",pKaH1,3.31,20,C=0.001M,E3bg,Approximate,A21,,,"pteridine, 2-ethoxycarbonyl-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7174,CCOC(=O)c1ncc2c(n1)NC(O)C(O)N2,"InChI=1S/C9H12N4O4/c1-2-17-9(16)6-10-3-4-5(12-6)13-8(15)7(14)11-4/h3,7-8,11,14-15H,2H2,1H3,(H,10,12,13)",pKaH1,3.73,20,Insufficient details,O,Uncertain,C20a,,,"pteridine, 2-ethoxycarbonyl-5,6,7,8-tetrahydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7175,CCN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C8H10N4O2/c1-2-12-4-3-9-5-6(12)10-8(14)11-7(5)13/h3H,2,4H2,1H3,(H2,10,11,13,14)",pKaH1,-0.1,20,,O6,Uncertain,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7175,CCN1CC=Nc2c(O)nc(O)nc21,"InChI=1S/C8H10N4O2/c1-2-12-4-3-9-5-6(12)10-8(14)11-7(5)13/h3H,2,4H2,1H3,(H2,10,11,13,14)",pKa1,10.15,20,,E3bg,Approximate,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7176,CCN1c2nc(O)nc(O)c2N=C(C)C1C,"InChI=1S/C10H14N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h6H,4H2,1-3H3,(H2,12,13,15,16)",pKaH1,0.9,20,,O6,Uncertain,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7176,CCN1c2nc(O)nc(O)c2N=C(C)C1C,"InChI=1S/C10H14N4O2/c1-4-14-6(3)5(2)11-7-8(14)12-10(16)13-9(7)15/h6H,4H2,1-3H3,(H2,12,13,15,16)",pKa1,10.12,20,,E3bg,Approximate,P28,,,"pteridine, 8-ethyl-7,8-dihydro-2,4-dihydroxy-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7177,CCNc1nc(C)c2ncc(=O)n(CC)c2n1,"InChI=1S/C11H15N5O/c1-4-12-11-14-7(3)9-10(15-11)16(5-2)8(17)6-13-9/h6H,4-5H2,1-3H3,(H,12,14,15)",pKaH1,2.97,,No details,,Uncertain,P36,,,"pteridine, 8-ethyl-2-ethylamino-7,8-dihydro-4-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7178,CCNc1ncc2ncc(=O)n(CC)c2n1,"InChI=1S/C10H13N5O/c1-3-11-10-13-5-7-9(14-10)15(4-2)8(16)6-12-7/h5-6H,3-4H2,1-2H3,(H,11,13,14)",pKaH1,2.5,,No details,,Uncertain,P36,,,"pteridine, 8-ethyl-2-ethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7179,CCNc1ncc2c(n1)N(CC)C(=O)CN2,"InChI=1S/C10H15N5O/c1-3-11-10-13-5-7-9(14-10)15(4-2)8(16)6-12-7/h5,12H,3-4,6H2,1-2H3,(H,11,13,14)",pKaH1,5.13,,No details,,Uncertain,P36,,,"pteridine, 8-ethyl-2-ethylamino-5,6,7,8-tetrahydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7180,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O,"InChI=1S/C9H10N4O4/c1-4-8(16)13(2-3-14)6-5(10-4)7(15)12-9(17)11-6/h14H,2-3H2,1H3,(H2,11,12,15,17)",pKaH1,-1.94,20,"C=1.8x10-5M, in aq. HCl and H2SO4 solutions",O6,Uncertain,B20,,,"pteridine, 1,2,3,4,7,8-hexahydro-8-(2-hydroxyethyl)-6-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl and H2SO4 +perrin_supp7181,Cc1nc2c(=O)n(C)c(=O)n(C)c2n(C)c1=O,InChI=1S/C10H12N4O3/c1-5-8(15)12(2)7-6(11-5)9(16)14(4)10(17)13(7)3/h1-4H3,pKaH1,-1.5,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4,7,8-hexahydro-1,3,6,8-tetramethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7182,Cn1c(=O)c2ncc(=O)n(C)c2n(C)c1=O,"InChI=1S/C9H10N4O3/c1-11-5(14)4-10-6-7(11)12(2)9(16)13(3)8(6)15/h4H,1-3H3",pKaH1,-2.8,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4,7,8-hexahydro-1,3,8-trimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7183,Cc1nc2nc(O)nc(NCCO)c2nc1C,"InChI=1S/C10H13N5O2/c1-5-6(2)13-9-7(12-5)8(11-3-4-16)14-10(17)15-9/h16H,3-4H2,1-2H3,(H2,11,13,14,15,17)",pKaH1,2.71,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-(2-hydroxyethylamino)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7183,Cc1nc2nc(O)nc(NCCO)c2nc1C,"InChI=1S/C10H13N5O2/c1-5-6(2)13-9-7(12-5)8(11-3-4-16)14-10(17)15-9/h16H,3-4H2,1-2H3,(H2,11,13,14,15,17)",pKa1,11.19,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-(2-hydroxyethylamino)-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7184,Oc1nc2cncnc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKaH1,0.98,20,,"O5, O6",Approximate,A17,,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7184,Oc1nc2cncnc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,6,20,,"O5, O6",Approximate,A17,,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7184,Oc1nc2cncnc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,9.75,20,,"O5, O6",Approximate,A17,,,"pteridine, 6-hydroxy-7-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7185,Oc1nc2ncncc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)",pKaH1,0.76,20,,"O5, O6",Approximate,A17,,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7185,Oc1nc2ncncc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)",pKa1,5.64,20,,"O5, O6",Approximate,A17,,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7185,Oc1nc2ncncc2nc1S,"InChI=1S/C6H4N4OS/c11-5-6(12)9-3-1-7-2-8-4(3)10-5/h1-2H,(H,9,12)(H,7,8,10,11)",pKa2,9.42,20,,"O5, O6",Approximate,A17,,,"pteridine, 7-hydroxy-6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7186,Cc1nc2cncnc2nc1O,"InChI=1S/C7H6N4O/c1-4-7(12)11-6-5(10-4)2-8-3-9-6/h2-3H,1H3,(H,8,9,11,12)",pKaH1,1.2,20,"Ho scale, aq. HCl solutions",O6,Approximate,A22,,,"pteridine, 7-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7187,CNc1nc(O)nc2nccnc12,"InChI=1S/C7H7N5O/c1-8-5-4-6(10-3-2-9-4)12-7(13)11-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,2.62,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7187,CNc1nc(O)nc2nccnc12,"InChI=1S/C7H7N5O/c1-8-5-4-6(10-3-2-9-4)12-7(13)11-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,11.79,20,,O5,Uncertain,P30,,,"pteridine, 2-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7188,CNc1ncnc2ncc(O)nc12,"InChI=1S/C7H7N5O/c1-8-6-5-7(11-3-10-6)9-2-4(13)12-5/h2-3H,1H3,(H,12,13)(H,8,9,10,11)",pKaH1,3.46,20,,O5,Uncertain,S43,,,"pteridine, 6-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7189,CNc1ncc2ncc(O)nc2n1,"InChI=1S/C7H7N5O/c1-8-7-10-2-4-6(12-7)11-5(13)3-9-4/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,2.08,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 7-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7189,CNc1ncc2ncc(O)nc2n1,"InChI=1S/C7H7N5O/c1-8-7-10-2-4-6(12-7)11-5(13)3-9-4/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,7.64,20,I=0.01,O5,Approximate,B90,,,"pteridine, 7-hydroxy-2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7190,CNc1ncnc2nc(O)cnc12,"InChI=1S/C7H7N5O/c1-8-6-5-7(11-3-10-6)12-4(13)2-9-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,2.22,20,,O5,Uncertain,S43,,,"pteridine, 7-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7190,CNc1ncnc2nc(O)cnc12,"InChI=1S/C7H7N5O/c1-8-6-5-7(11-3-10-6)12-4(13)2-9-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,7.54,20,,O5,Uncertain,S43,,,"pteridine, 7-hydroxy-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7191,Cc1nc2nc(NCC(C)C)nc(C)c2nc1C,"InChI=1S/C13H19N5/c1-7(2)6-14-13-17-10(5)11-12(18-13)16-9(4)8(3)15-11/h7H,6H2,1-5H3,(H,14,16,17,18)",pKaH1,3.08,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-isobutylamino-4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7192,Sc1cnc2ncncc2n1,"InChI=1S/C6H4N4S/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKaH1,3.01,20,I=0.01,O5,Approximate,A17,,,"pteridine, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7192,Sc1cnc2ncncc2n1,"InChI=1S/C6H4N4S/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa1,5.83,20,equilibrium pK for anion formation,O5,Approximate,A17,,,"pteridine, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7193,Cc1cnc2ncncc2n1,"InChI=1S/C7H6N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2-4H,1H3",pKaH1,3.89,20,"I=0.001M, equilibrium pK involving covalently hydrated species",E3bg,Approximate,A21,,,"pteridine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7193,Cc1cnc2ncncc2n1,"InChI=1S/C7H6N4/c1-5-2-9-7-6(11-5)3-8-4-10-7/h2-4H,1H3",pK(covalently hydrated),4.98,20,"pK of covalently hydrated species, determined by rapid-reaction technique",E3bg,Approximate,A21,,,"pteridine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, +perrin_supp7194,CNc1cnc2cncnc2n1,"InChI=1S/C7H7N5/c1-8-6-3-10-5-2-9-4-11-7(5)12-6/h2-4H,1H3,(H,8,9,11,12)",pKaH1,2.51,20,,O5,Approximate,B89,,,"pteridine, 7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7195,CSc1cnc2ncncc2n1,"InChI=1S/C7H6N4S/c1-12-6-3-9-7-5(11-6)2-8-4-10-7/h2-4H,1H3",pKaH1,3.22,20,I=0.01,O5,Approximate,A17,,,"pteridine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7196,CCCNc1ncc2nccnc2n1,"InChI=1S/C9H11N5/c1-2-3-12-9-13-6-7-8(14-9)11-5-4-10-7/h4-6H,2-3H2,1H3,(H,11,12,13,14)",pKaH1,3.73,20,I=0.01,O5,Approximate,B80,,,"pteridine, 2-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7198,CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,"InChI=1S/C23H29N5O10/c1-10-21(33)28(20-15(25-10)8-24-23(26-20)27(6)7)22-19(37-14(5)32)18(36-13(4)31)17(35-12(3)30)16(38-22)9-34-11(2)29/h8,16-19,22H,9H2,1-7H3/t16-,17-,18+,19-,22-/m1/s1",pKaH1,1.68,20,,O,Uncertain,P26,,,"pteridine, 8-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-2-dimethylamino-7,8-dihydro-6-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7199,CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,"InChI=1S/C20H23N5O10/c1-7(26)13(30)14-18(31,8(2)27)20(33,10(4)29)19(32,9(3)28)16(35-14)34-12-6-22-11-5-23-17(21)25-15(11)24-12/h5-6,13-14,16,30-33H,1-4H3,(H2,21,23,24,25)/t13?,14-,16-,18-,19+,20+/m1/s1",pKaH1,2.56,20,,O,Uncertain,P34,,,"pteridine, 7-(2,3,4,6-tetraacetyl-β-D-glucopyranosyloxy)-2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7200,CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,"InChI=1S/C22H27N5O10/c1-9(28)15(32)16-20(33,10(2)29)22(35,12(4)31)21(34,11(3)30)18(37-16)36-14-8-23-13-7-24-19(27(5)6)26-17(13)25-14/h7-8,15-16,18,32-35H,1-6H3/t15?,16-,18-,20-,21+,22+/m1/s1",pKaH1,1.81,20,,O,Uncertain,P34,,,"pteridine, 7-(2,3,4,6-tetraacetyl-β-D-glucopyranosyloxy)-2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7201,c1cnc2c(n1)CNCN2,"InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-2,7H,3-4H2,(H,9,10)",pKaH1,5.62,20,C=0.001 M,E3bg,Approximate,A21,,,"pteridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7201,c1cnc2c(n1)CNCN2,"InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-2,7H,3-4H2,(H,9,10)",pKaH2,0.1,20,"C=5x10-5M, Ho scale, aq. HCl solutions",O6,Approximate,A21,,,"pteridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7202,OC1Nc2cncnc2NC1O,"InChI=1S/C6H8N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2,5-6,9,11-12H,(H,7,8,10)",pKaH1,5.12,20,neutral molecule reverts to pteridine on standing,O5,Uncertain,A26,,,"pteridine, 5,6,7,8-tetrahydro-6,7-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7203,CNc1ncnc2c1n(C)c(=O)c(=O)n2C,"InChI=1S/C9H11N5O2/c1-10-6-5-7(12-4-11-6)14(3)9(16)8(15)13(5)2/h4H,1-3H3,(H,10,11,12)",pKaH1,1.53,20,"Ho scale, aq. HCl solutions",O6,Approximate,B90,,,"pteridine, 5,6,7,8-tetrahydro-5,8-dimethyl-4-methylamino-6,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7204,Cn1c(=O)c2ncc(O)nc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(9-3-4(13)10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKaH1,-2.1,20,"Ho scale, aq. H2SO4 solutions. Acidic pk value at 3.41. pk values of tautomeric forms are also given",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7205,Cn1c(O)nc2c(ncc(=O)n2C)c1=O,"InChI=1S/C8H8N4O3/c1-11-4(13)3-9-5-6(11)10-8(15)12(2)7(5)14/h3H,1-2H3,(H,10,15)",pKaH1,-3,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 3.66",O6,Uncertain,P49,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7206,CN1c2nc(O)n(C)c(=O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C20H18N4O2/c1-23-17(14-11-7-4-8-12-14)15(13-9-5-3-6-10-13)21-16-18(23)22-20(26)24(2)19(16)25/h3-12,17H,1-2H3,(H,22,26)",pKaH1,0.2,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7206,CN1c2nc(O)n(C)c(=O)c2N=C(c2ccccc2)C1c1ccccc1,"InChI=1S/C20H18N4O2/c1-23-17(14-11-7-4-8-12-14)15(13-9-5-3-6-10-13)21-16-18(23)22-20(26)24(2)19(16)25/h3-12,17H,1-2H3,(H,22,26)",pKa1,10.3,20,,O5,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,8-dimethyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7207,CN1CC=Nc2c1ncn(C)c2=O,"InChI=1S/C8H10N4O/c1-11-4-3-9-6-7(11)10-5-12(2)8(6)13/h3,5H,4H2,1-2H3",pKaH1,0.06,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7207,CN1CC=Nc2c1ncn(C)c2=O,"InChI=1S/C8H10N4O/c1-11-4-3-9-6-7(11)10-5-12(2)8(6)13/h3,5H,4H2,1-2H3",pKa1,10.41,20,,E3bg,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7208,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO,"InChI=1S/C21H20N4O3/c1-24-20(27)17-19(23-21(24)28)25(12-13-26)18(15-10-6-3-7-11-15)16(22-17)14-8-4-2-5-9-14/h2-11,18,26H,12-13H2,1H3,(H,23,28)",pKaH1,-0.2,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7208,Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO,"InChI=1S/C21H20N4O3/c1-24-20(27)17-19(23-21(24)28)25(12-13-26)18(15-10-6-3-7-11-15)16(22-17)14-8-4-2-5-9-14/h2-11,18,26H,12-13H2,1H3,(H,23,28)",pKa1,8.5,20,,O5,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-6,7-diphenyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7209,Cn1c(O)nc2c(c1=O)N=CCN2CCO,"InChI=1S/C9H12N4O3/c1-12-8(15)6-7(11-9(12)16)13(4-5-14)3-2-10-6/h2,14H,3-5H2,1H3,(H,11,16)",pKaH1,-0.4,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7209,Cn1c(O)nc2c(c1=O)N=CCN2CCO,"InChI=1S/C9H12N4O3/c1-12-8(15)6-7(11-9(12)16)13(4-5-14)3-2-10-6/h2,14H,3-5H2,1H3,(H,11,16)",pKa1,10.35,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7210,CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C,"InChI=1S/C11H16N4O3/c1-6-7(2)15(4-5-16)9-8(12-6)10(17)14(3)11(18)13-9/h7,16H,4-5H2,1-3H3,(H,13,18)",pKaH1,0.36,20,,O6,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7210,CC1=Nc2c(nc(O)n(C)c2=O)N(CCO)C1C,"InChI=1S/C11H16N4O3/c1-6-7(2)15(4-5-16)9-8(12-6)10(17)14(3)11(18)13-9/h7,16H,4-5H2,1-3H3,(H,13,18)",pKa1,9.93,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(2-hydroxyethyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7211,CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C,"InChI=1S/C12H18N4O3/c1-7-8(2)16(5-4-6-17)10-9(13-7)11(18)15(3)12(19)14-10/h8,17H,4-6H2,1-3H3,(H,14,19)",pKaH1,0.41,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(3-hydroxypropyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7211,CC1=Nc2c(nc(O)n(C)c2=O)N(CCCO)C1C,"InChI=1S/C12H18N4O3/c1-7-8(2)16(5-4-6-17)10-9(13-7)11(18)15(3)12(19)14-10/h8,17H,4-6H2,1-3H3,(H,14,19)",pKa1,10.12,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-8-(3-hydroxypropyl)-3,6,7-trimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7212,CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C,"InChI=1S/C10H14N4O2/c1-5-6(2)13(3)8-7(11-5)9(15)14(4)10(16)12-8/h6H,1-4H3,(H,12,16)",pKaH1,0.82,20,,O6,Uncertain,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7212,CC1=Nc2c(nc(O)n(C)c2=O)N(C)C1C,"InChI=1S/C10H14N4O2/c1-5-6(2)13(3)8-7(11-5)9(15)14(4)10(16)12-8/h6H,1-4H3,(H,12,16)",pKa1,10.34,20,,O5,Approximate,P28,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7213,Cc1nc2c(=O)n(C)c(=O)n(C)c2nc1O,"InChI=1S/C9H10N4O3/c1-4-7(14)11-6-5(10-4)8(15)13(3)9(16)12(6)2/h1-3H3,(H,11,14)",pKaH1,-1.1,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 3.83. pK values of tautomeric forms are also given",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-hydroxy-1,3,6-trimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7214,Cc1nc2c(=O)n(C)c(O)nc2n(C)c1=O,"InChI=1S/C9H10N4O3/c1-4-7(14)12(2)6-5(10-4)8(15)13(3)9(16)11-6/h1-3H3,(H,11,16)",pKaH1,-1.5,20,"Ho scale, aq. H2SO4 solutions. Acidic pK value at 4.25",O6,Uncertain,P49,,,"pteridine, 3,4,7,8-tetrahydro-2-hydroxy-3,6,8-trimethyl-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7215,Cn1ccnc2c(=O)n(C)c(=N)nc1-2,"InChI=1S/C8H9N5O/c1-12-4-3-10-5-6(12)11-8(9)13(2)7(5)14/h3-4,9H,1-2H3",pKaH1(cat-hydrated),7.92,20,equilibrium between cation and hydrated neutral molecule,O5,Approximate,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7215,Cn1ccnc2c(=O)n(C)c(=N)nc1-2,"InChI=1S/C8H9N5O/c1-12-4-3-10-5-6(12)11-8(9)13(2)7(5)14/h3-4,9H,1-2H3",pKaH2,12.17,20,equilibrium between cation and hydrated neutral molecule,O7,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7215,Cn1ccnc2c(=O)n(C)c(=N)nc1-2,"InChI=1S/C8H9N5O/c1-12-4-3-10-5-6(12)11-8(9)13(2)7(5)14/h3-4,9H,1-2H3",pKaH(cat-anydrous),8.71,20,equilibrium between cation and anhydrous neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7216,Cn1c2nc(=N)n(C)c(=O)c-2nc(-c2ccccc2)c1-c1ccccc1,"InChI=1S/C20H17N5O/c1-24-17(14-11-7-4-8-12-14)15(13-9-5-3-6-10-13)22-16-18(24)23-20(21)25(2)19(16)26/h3-12,21H,1-2H3",pKaH1,8.64,20,,O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,8-dimethyl-4-oxo-6,7-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,"InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3",pKaH1(cat-hydrated),8.25,20,equilibrium between cation and hydrated neutral molecule,O5,Approximate,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,"InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3",pKaH2,13.72,20,equilibrium between cation and hydrated neutral molecule,O7,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,"InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3",pKaH(cat-anhydrous),10.04,20,equilibrium between cation and anhydrous neutral molecule,O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7217,Cc1nc2c(=O)n(C)c(=N)nc-2n(C)c1C,"InChI=1S/C10H13N5O/c1-5-6(2)14(3)8-7(12-5)9(16)15(4)10(11)13-8/h11H,1-4H3",pKaH(ringcat-ringN),4.6,20,"equilibrium between ring-opened cation +and ring-opened neutral molecule",O5,Uncertain,P29,,,"pteridine, 2,3,4,8-tetrahydro-2-imino-3,6,7,8-tetramethyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7218,COc1cnc2c(=O)n(C)c(=O)n(C)c2n1,"InChI=1S/C9H10N4O3/c1-12-7-6(8(14)13(2)9(12)15)10-4-5(11-7)16-3/h4H,1-3H3",pKaH1,-2.1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7219,COc1nc2c(nc1C)c(=O)n(C)c(=O)n2C,InChI=1S/C10H12N4O3/c1-5-8(17-4)12-7-6(11-5)9(15)14(3)10(16)13(7)2/h1-4H3,pKaH1,-1,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,P49,,,"pteridine, 1,2,3,4-tetrahydro-7-methoxy-1,3,6-trimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7220,Cc1nc(C)c2nc(C)c(C)nc2n1,InChI=1S/C10H12N4/c1-5-6(2)13-10-9(12-5)7(3)11-8(4)14-10/h1-4H3,pKaH1(eq),2.6,20,"equilibrium pK value, I=0.01",O5,Approximate,A26,,,"pteridine, 2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7220,Cc1nc(C)c2nc(C)c(C)nc2n1,InChI=1S/C10H12N4/c1-5-6(2)13-10-9(12-5)7(3)11-8(4)14-10/h1-4H3,pK(hydrate),6.66,20,"pK of hydrated species, I=0.01",O5,Uncertain,A26,,,"pteridine, 2,4,6,7-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, +perrin_supp7221,Oc1cnc2c(O)nc(O)nc2n1,"InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)",pKaH1,-2.9,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 3.47, 9.85",O6,Uncertain,P49,,,"pteridine, 2,4,7-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7222,Cc1nc2c(O)nc(O)nc2nc1O,"InChI=1S/C7H6N4O3/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)",pKaH1,-1.65,20,"Ho scale, aq. H2SO4 solutions. Acidic pK values at 4.10, 10.20",O6,Uncertain,P49,,,"pteridine, 2,4,7-trihydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7223,Cc1ncc2nc(C)c(C)nc2n1,"InChI=1S/C9H10N4/c1-5-6(2)12-9-8(11-5)4-10-7(3)13-9/h4H,1-3H3",pKaH1,3.76,20,"Equilibrium value, I=0.01",O5,Approximate,A26,,,"pteridine, 2,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7224,Cc1nc2ncnc(C)c2nc1C,"InChI=1S/C9H10N4/c1-5-6(2)13-9-8(12-5)7(3)10-4-11-9/h4H,1-3H3",pKaH1,1.74,20,"Equilibrium value, Ho scale, aq. HCl solutions",O6,Approximate,A26,,,"pteridine, 4,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7225,CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C,"InChI=1S/C9H11N5O2/c1-4-10-6-7(11-4)13-9(12-5(2)15)14(3)8(6)16/h1-3H3,(H,10,11)(H,12,13,15)",pKaH1,2.35,20,,O5,Approximate,P35,,,"purine, 2-acetamido-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7225,CC(=O)Nc1nc2nc(C)[nH]c2c(=O)n1C,"InChI=1S/C9H11N5O2/c1-4-10-6-7(11-4)13-9(12-5(2)15)14(3)8(6)16/h1-3H3,(H,10,11)(H,12,13,15)",pKa1,9.2,20,,O5,Approximate,P35,,,"purine, 2-acetamido-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7226,CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C,"InChI=1S/C9H11N5O2/c1-4-10-7-6(14(4)3)8(16)13-9(12-7)11-5(2)15/h1-3H3,(H2,11,12,13,15,16)",pKaH1,3.11,8,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7226,CC(=O)Nc1nc(O)c2c(n1)nc(C)n2C,"InChI=1S/C9H11N5O2/c1-4-10-7-6(14(4)3)8(16)13-9(12-7)11-5(2)15/h1-3H3,(H2,11,12,13,15,16)",pKa1,8.62,8,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7227,CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1,"InChI=1S/C9H11N5O2/c1-4-10-6-7(14(4)3)12-9(11-5(2)15)13-8(6)16/h1-3H3,(H2,11,12,13,15,16)",pKaH1,3.17,20,,O5,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7227,CC(=O)Nc1nc(O)c2nc(C)n(C)c2n1,"InChI=1S/C9H11N5O2/c1-4-10-6-7(14(4)3)12-9(11-5(2)15)13-8(6)16/h1-3H3,(H2,11,12,13,15,16)",pKa1,8.93,20,,O5,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7228,CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1,"InChI=1S/C8H9N5O2/c1-3-9-5-6(10-3)12-8(11-4(2)14)13-7(5)15/h1-2H3,(H3,9,10,11,12,13,14,15)",pKaH1,3.12,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7228,CC(=O)Nc1nc(O)c2[nH]c(C)nc2n1,"InChI=1S/C8H9N5O2/c1-3-9-5-6(10-3)12-8(11-4(2)14)13-7(5)15/h1-2H3,(H3,9,10,11,12,13,14,15)",pKa1,8.62,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-acetamido-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7229,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.18,20,Extrapolated to I=0,O5,Approximate,C21,,,"purine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7231,Cc1nc2nc(N)n(C)c(=O)c2[nH]1,"InChI=1S/C7H9N5O/c1-3-9-4-5(10-3)11-7(8)12(2)6(4)13/h1-2H3,(H2,8,11)(H,9,10)",pKaH1,4.07,20,,O5,Approximate,P35,,,"purine, 2-amino-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7231,Cc1nc2nc(N)n(C)c(=O)c2[nH]1,"InChI=1S/C7H9N5O/c1-3-9-4-5(10-3)11-7(8)12(2)6(4)13/h1-2H3,(H2,8,11)(H,9,10)",pKa1,11.22,20,,O5,Uncertain,P35,,,"purine, 2-amino-1,6-dihydro-1,8-dimethyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7232,Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O,"InChI=1S/C7H6F3N5O/c1-15-4(16)2-3(14-6(15)11)13-5(12-2)7(8,9)10/h1H3,(H2,11,14)(H,12,13)",pKaH1,1.45,20,C=0.001M,O6,Approximate,P35,,,"purine, 2-amino-1,6-dihydro-1-methyl-6-oxo-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7232,Cn1c(N)nc2nc(C(F)(F)F)[nH]c2c1=O,"InChI=1S/C7H6F3N5O/c1-15-4(16)2-3(14-6(15)11)13-5(12-2)7(8,9)10/h1H3,(H2,11,14)(H,12,13)",pKa1,6.87,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-amino-1,6-dihydro-1-methyl-6-oxo-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7233,CC1=NC2NC(N)=NC(=O)C2=N1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)",pKaH2,-1.12,20,"C=2x10-5M, Ho scale",O6,Uncertain,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7233,CC1=NC2NC(N)=NC(=O)C2=N1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)",pKaH1,4.1,20,"C=2x10-5M, I=0.01, acetate and formate buffers",O5,Approximate,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7233,CC1=NC2NC(N)=NC(=O)C2=N1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)",pKa1,9.7,20,"C=3x10-5M, I=0.01 for proton loss",O5,Approximate,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7233,CC1=NC2NC(N)=NC(=O)C2=N1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h4H,1H3,(H3,7,10,11,12)",pKa2,13.18,20,C=3x10-5M; in aq. KOH solutions,O7,Uncertain,B20,,,"purine, 2-amino-3,4-dihydro-8-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,,KOH +perrin_supp7234,CCn1cnc2ncnc-2c1N,"InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3",pKaH1,6.9,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7234,CCn1cnc2ncnc-2c1N,"InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3",pKa1,11.4,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7235,CCn1cnc(N)c2ncnc1-2,"InChI=1S/C7H9N5/c1-2-12-4-11-6(8)5-7(12)10-3-9-5/h3-4H,2,8H2,1H3",pKaH1,6.5,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7236,CCn1cnc2ncnc(N)c21,"InChI=1S/C7H9N5/c1-2-12-4-11-7-5(12)6(8)9-3-10-7/h3-4H,2H2,1H3,(H2,8,9,10)",pKaH1,3.7,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-7-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7236,CCn1cnc2ncnc(N)c21,"InChI=1S/C7H9N5/c1-2-12-4-11-7-5(12)6(8)9-3-10-7/h3-4H,2H2,1H3,(H2,8,9,10)",pKa1,9.5,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-7-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7237,CCn1cnc2c(N)ncnc21,"InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)",pKaH1,4.1,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-9-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7239,CN1C(O)=c2c(ncn2C)=NC1N,"InChI=1S/C7H11N5O/c1-11-3-9-5-4(11)6(13)12(2)7(8)10-5/h3,7,13H,8H2,1-2H3",pKaH1,3.4,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7241,Cc1nc2nc(N)nc(O)c2n1C,"InChI=1S/C7H9N5O/c1-3-9-5-4(12(3)2)6(13)11-7(8)10-5/h1-2H3,(H3,8,10,11,13)",pKaH1,4.4,,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7241,Cc1nc2nc(N)nc(O)c2n1C,"InChI=1S/C7H9N5O/c1-3-9-5-4(12(3)2)6(13)11-7(8)10-5/h1-2H3,(H3,8,10,11,13)",pKa1,9.9,,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-7,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7242,Cc1nc2c(O)nc(N)nc2n1C,"InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)",pKaH1,4.11,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7242,Cc1nc2c(O)nc(N)nc2n1C,"InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)",pKa1,9.95,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7242,Cc1nc2c(O)nc(N)nc2n1C,"InChI=1S/C7H9N5O/c1-3-9-4-5(12(3)2)10-7(8)11-6(4)13/h1-2H3,(H3,8,10,11,13)",pKaH2,-1.82,20,,O6,Uncertain,B25,,,"purine, 2-amino-6-hydroxy-8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7243,Cn1c(N)nc2ncnc-2c1O,"InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2,12H,1H3,(H2,7,8,9,10)",pKaH1,3.13,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7243,Cn1c(N)nc2ncnc-2c1O,"InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2,12H,1H3,(H2,7,8,9,10)",pKa1,10.54,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7244,Cn1cnc2nc(N)nc(O)c21,"InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)",pKaH1,3.5,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7244,Cn1cnc2nc(N)nc(O)c21,"InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)",pKa1,9.95,20,,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7245,Cc1nc2nc(N)nc(O)c2[nH]1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)",pKaH1,4.03,20,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7245,Cc1nc2nc(N)nc(O)c2[nH]1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)",pKa1,9.7,20,,O5,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7245,Cc1nc2nc(N)nc(O)c2[nH]1,"InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)",pKa2,13,20,,O7,Uncertain,P35,,,"purine, 2-amino-6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKaH2,-1.12,20,Ho scale,O6,Uncertain,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKaH1,4.1,20,Ho scale,O5,Approximate,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKa1,9.7,20,Ho scale,O5,Approximate,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKa2,13.18,20,Ho scale,O7,Uncertain,B25,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKaH1,2.83,20,Ho scale,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7246,Cn1cnc2c(O)nc(N)nc21,"InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)",pKa1,9.8,20,Ho scale,O5,Uncertain,P24,,,"purine, 2-amino-6-hydroxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7247,Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21,"InChI=1S/C7H6F3N5O/c1-15-2-3(12-5(15)7(8,9)10)13-6(11)14-4(2)16/h1H3,(H3,11,13,14,16)",pKaH1,2.08,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-7-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7247,Cn1c(C(F)(F)F)nc2nc(N)nc(O)c21,"InChI=1S/C7H6F3N5O/c1-15-2-3(12-5(15)7(8,9)10)13-6(11)14-4(2)16/h1H3,(H3,11,13,14,16)",pKa1,8.8,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-7-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7248,Cn1c(C(F)(F)F)nc2c(O)nc(N)nc21,"InChI=1S/C7H6F3N5O/c1-15-3-2(4(16)14-6(11)13-3)12-5(15)7(8,9)10/h1H3,(H3,11,13,14,16)",pKaH1,0.86,20,,O6,Approximate,P35,,,"purine, 2-amino-6-hydroxy-9-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7248,Cn1c(C(F)(F)F)nc2c(O)nc(N)nc21,"InChI=1S/C7H6F3N5O/c1-15-3-2(4(16)14-6(11)13-3)12-5(15)7(8,9)10/h1H3,(H3,11,13,14,16)",pKa1,9.16,20,,O5,Approximate,P35,,,"purine, 2-amino-6-hydroxy-9-methyl-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp7249,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5O/c7-6(8,9)4-11-1-2(12-4)13-5(10)14-3(1)15/h(H4,10,11,12,13,14,15)",pKaH1,1.23,20,,O6,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7249,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5O/c7-6(8,9)4-11-1-2(12-4)13-5(10)14-3(1)15/h(H4,10,11,12,13,14,15)",pKa1,6.52,20,C=0.001M,E3bg,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp7249,Nc1nc(O)c2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5O/c7-6(8,9)4-11-1-2(12-4)13-5(10)14-3(1)15/h(H4,10,11,12,13,14,15)",pKa2,11.5,20,C=0.001M,O7,Approximate,P35,,,"purine, 2-amino-6-hydroxy-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,20 (assumed), +perrin_supp7250,Cn1cnc2ncnc-2c1N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3",pKaH1,7.2,not_stated,No details,O5,Uncertain,P3,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7250,Cn1cnc2ncnc-2c1N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3",pKa1,11,not_stated,No details,O5,Uncertain,P3,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7250,Cn1cnc2ncnc-2c1N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3",pKaH1,7.2,,No details,O,Uncertain,L14,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7250,Cn1cnc2ncnc-2c1N,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3",pKa1,11,,No details,O,Uncertain,L14,,,"purine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7251,Cn1cnc(N)c2ncnc1-2,"InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3",pKaH1,6.1,not_stated,No details,O5,Uncertain,P3,,,"purine, 6-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7251,Cn1cnc(N)c2ncnc1-2,"InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3",pKaH1,5.7,,No details,O,Uncertain,P4,,,"purine, 6-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7252,Cn1cnc2ncnc(N)c21,"InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)",pKaH1,4.2,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7253,Cn1cnc2c(N)ncnc21,"InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)",pKaH1,3.9,not_stated,,O5,Uncertain,P3,,,"purine, 6-amino-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7254,CS(=O)(=O)c1nc2nc(N)ncc2[nH]1,"InChI=1S/C6H7N5O2S/c1-14(12,13)6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)",pKaH1,2.08,20,"Ho scale, aq. HCl solutions",O6,Approximate,A6,,,"purine, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7254,CS(=O)(=O)c1nc2nc(N)ncc2[nH]1,"InChI=1S/C6H7N5O2S/c1-14(12,13)6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)",pKa1,5.66,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7255,CSc1nc2nc(N)ncc2[nH]1,"InChI=1S/C6H7N5S/c1-12-6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)",pKaH1,4.35,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7255,CSc1nc2nc(N)ncc2[nH]1,"InChI=1S/C6H7N5S/c1-12-6-9-3-2-8-5(7)10-4(3)11-6/h2H,1H3,(H3,7,8,9,10,11)",pKa1,8.53,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7256,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc1-2,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-5)15(3-14-8)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6-,7-,10-/m1/s1",pKaH1,5.5,,No details,,Uncertain,L15,,,"purine, 6-amino-3-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7257,Nc1ncnc2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c12,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10?/m1/s1",pKaH1,3.9,,No details,O,Uncertain,L14,,,"purine, 6-amino-7-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7259,Nc1ncc2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5/c7-6(8,9)4-12-2-1-11-5(10)14-3(2)13-4/h1H,(H3,10,11,12,13,14)",pKaH1,2.54,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7259,Nc1ncc2[nH]c(C(F)(F)F)nc2n1,"InChI=1S/C6H4F3N5/c7-6(8,9)4-12-2-1-11-5(10)14-3(2)13-4/h1H,(H3,10,11,12,13,14)",pKa1,6.19,20,I=0.01,O5,Approximate,A6,,,"purine, 2-amino-8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7260,CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1,"InChI=1S/C13H14N4O2/c1-9-15-13(19)11(7-14-12(18)16-13)17(9)8-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,14,16,18)",pKaH1,0.91,20,,O6,Approximate,B23,,,"purine, 7-benzyl-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7260,CC1=NC2(O)NC(O)=NC=C2N1Cc1ccccc1,"InChI=1S/C13H14N4O2/c1-9-15-13(19)11(7-14-12(18)16-13)17(9)8-10-5-3-2-4-6-10/h2-7,19H,8H2,1H3,(H2,14,16,18)",pKa1,8.49,20,,O5,Uncertain,B23,,,"purine, 7-benzyl-2,4-dihydroxy-8-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7261,Sc1nc2cncnc2n1Cc1ccccc1,"InChI=1S/C12H10N4S/c17-12-15-10-6-13-8-14-11(10)16(12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,17)",pKaH1,1.69,20,"Ho scale, aq. HCl solutions",O6,Approximate,B83,,,"purine, 9-benzyl-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7261,Sc1nc2cncnc2n1Cc1ccccc1,"InChI=1S/C12H10N4S/c17-12-15-10-6-13-8-14-11(10)16(12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,17)",pKa1,7.16,20,I=0.01,O5,Approximate,B83,,,"purine, 9-benzyl-8-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7262,CSc1nc2cncnc2n1Cc1ccccc1,"InChI=1S/C13H12N4S/c1-18-13-16-11-7-14-9-15-12(11)17(13)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3",pKaH1,2.79,20,I=0.01,O5,Approximate,B83,,,"purine, 9-benzyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7263,CSc1ncc2[nH]c(SC)nc2n1,"InChI=1S/C7H8N4S2/c1-12-6-8-3-4-5(10-6)11-7(9-4)13-2/h3H,1-2H3,(H,8,9,10,11)",pKaH1,2.16,,Ho scale and I=0.01 buffer,"O5, O6",Approximate,A6,,,"purine, 2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7263,CSc1ncc2[nH]c(SC)nc2n1,"InChI=1S/C7H8N4S2/c1-12-6-8-3-4-5(10-6)11-7(9-4)13-2/h3H,1-2H3,(H,8,9,10,11)",pKa1,7.78,,Ho scale and I=0.01 buffer,"O5, O6",Approximate,A6,,,"purine, 2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7264,CCCCNc1nc(C)c2c(ncn2C)n1,"InChI=1S/C11H17N5/c1-4-5-6-12-11-14-8(2)9-10(15-11)13-7-16(9)3/h7H,4-6H2,1-3H3,(H,12,14,15)",pKaH1,4.78,20,I=0.01,O5,Approximate,B80,,,"purine, 2-butylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7265,CCCCNc1nc(C)nc2c1ncn2C,"InChI=1S/C11H17N5/c1-4-5-6-12-10-9-11(15-8(2)14-10)16(3)7-13-9/h7H,4-6H2,1-3H3,(H,12,14,15)",pKaH1,4.96,20,I=0.01,O5,Approximate,B83,,,"purine, 6-butylamino-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7266,CCCCNc1nc2cnc(C)nc2n1C,"InChI=1S/C11H17N5/c1-4-5-6-12-11-15-9-7-13-8(2)14-10(9)16(11)3/h7H,4-6H2,1-3H3,(H,12,15)",pKaH1,5.4,20,I=0.01,O5,Approximate,B83,,,"purine, 8-butylamino-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7267,Clc1ncc2[nH]cnc2n1,"InChI=1S/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)",pKaH1,0.69,20,"C=10-4m, Ho scale",O6,Approximate,B24,,,"purine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7267,Clc1ncc2[nH]cnc2n1,"InChI=1S/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)",pKa1,8.21,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 2-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7268,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKaH1,0.45,20,"C=10-4m, Ho scale",O6,Approximate,B24,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7268,Clc1ncnc2nc[nH]c12,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",pKa1,7.88,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 6-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7269,Clc1nc2ncncc2[nH]1,"InChI=1S/C5H3ClN4/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,7,8,9,10)",pKaH1,1.77,20,"C=10-4M, Ho scale",O6,Approximate,B24,,,"purine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7269,Clc1nc2ncncc2[nH]1,"InChI=1S/C5H3ClN4/c6-5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,7,8,9,10)",pKa1,6.02,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7270,Cc1nc(Cl)nc2c1ncn2C,"InChI=1S/C7H7ClN4/c1-4-5-6(11-7(8)10-4)12(2)3-9-5/h3H,1-2H3",pKaH1,0.79,20,"Ho scale, aq. HCl solutions",O6,Approximate,B80,,,"purine, 2-chloro-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7271,Cn1cnc2cnc(Cl)nc21,"InChI=1S/C6H5ClN4/c1-11-3-9-4-2-8-6(7)10-5(4)11/h2-3H,1H3",pKaH1,0.65,20,C=2x10-4M Ho scale,O6,Approximate,B24,,,"purine, 2-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7272,Cn1cnc2c(Cl)ncnc21,"InChI=1S/C6H5ClN4/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3",pKaH1,0.2,20,"C=10-4M, Ho scale",O6,Approximate,B24,,,"purine, 6-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7273,Cn1c(Cl)nc2cncnc21,"InChI=1S/C6H5ClN4/c1-11-5-4(10-6(11)7)2-8-3-9-5/h2-3H,1H3",pKaH1,2,20,"C=10-4M, Ho scale, at zero time",O6,Approximate,B24,,,"purine, 8-chloro-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7274,Clc1nc(Cl)c2[nH]cnc2n1,"InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)",pKaH1,-1.16,20,"C=10-4M, Ho scale",O6,Uncertain,B24,,,"purine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7274,Clc1nc(Cl)c2[nH]cnc2n1,"InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)",pKa1,7.06,20,"C=10-4M, I=0.01",O5,Approximate,B24,,,"purine, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7275,N=c1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2ncn1CCO,"InChI=1S/C12H17N5O5/c13-10-7-11(15-4-16(10)1-2-18)17(5-14-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12-13,18-21H,1-3H2/t6-,8-,9-,12-/m1/s1",pKaH1,8.3,,No details,,Uncertain,W20,,,"purine, 1,6-dihydro-1-(2-hydroxyethyl)-6-imino-9-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7276,Cn1cnc(=S)c2[nH]cnc21,"InChI=1S/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)",pKaH1,1.69,not stated,,"O5, O6",Uncertain,E18,,,"purine, 3,6-dihydro-3-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7276,Cn1cnc(=S)c2[nH]cnc21,"InChI=1S/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)",pKa1,7.51,not stated,,"O5, O6",Uncertain,E18,,,"purine, 3,6-dihydro-3-methyl-6-thio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7277,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKaH1,-0.29,40.1,,,Uncertain,W23,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7277,Oc1nc(O)c2[nH]cnc2n1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,9.93,40.1,,,Uncertain,W23,,,"purine, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7279,Cn1cnc2nc(O)nc(O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKaH1,-0.57,40.1,,SOL,Uncertain,W23,,,"purine, 2,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7279,Cn1cnc2nc(O)nc(O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa1,10.4,40.1,,SOL,Uncertain,W23,,,"purine, 2,6-dihydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7280,Cc1nc(S)nc2c1nc(S)n2C,"InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)",pKaH1,-1.45,20,"C=6x10-6M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7280,Cc1nc(S)nc2c1nc(S)n2C,"InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)",pKa1,6.12,20,"C=5x10-6M, I=0.01",O5,Approximate,J11,,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7280,Cc1nc(S)nc2c1nc(S)n2C,"InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)",pKa2,9.81,20,"C=5x10-6M, I=0.01",O5,Approximate,J11,,,"purine, 2,8-dimercapto-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7281,Cc1ncnc2c1ncn2C,"InChI=1S/C7H8N4/c1-5-6-7(9-3-8-5)11(2)4-10-6/h3-4H,1-2H3",pKaH1,3.16,20,I=0.01,O5,Approximate,B83,,,"purine, 6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7282,Cc1nc(N(C)C)nc2c1ncn2C,"InChI=1S/C9H13N5/c1-6-7-8(14(4)5-10-7)12-9(11-6)13(2)3/h5H,1-4H3",pKaH1,4.73,20,"C=2.5x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-dimethylamino-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7282,Cc1nc(N(C)C)nc2c1ncn2C,"InChI=1S/C9H13N5/c1-6-7-8(14(4)5-10-7)12-9(11-6)13(2)3/h5H,1-4H3",pKaH2,-0.23,20,"C=2x10-5M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2-dimethylamino-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7283,CN(C)c1ncn(C)c2ncnc1-2,"InChI=1S/C8H11N5/c1-12(2)7-6-8(10-4-9-6)13(3)5-11-7/h4-5H,1-3H3",pKaH1,5.8,,No details,O,Uncertain,P4,,,"purine, 6-dimethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7285,CSc1nc(C)c2nc(SC)n(C)c2n1,InChI=1S/C9H12N4S2/c1-5-6-7(12-8(10-5)14-3)13(2)9(11-6)15-4/h1-4H3,pKaH1,2.92,20,C=2x10-5M. I=0.01,O5,Approximate,J11,,,"purine, 6,9-dimethyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7286,Cc1nc(S(C)=O)nc2c1ncn2C,"InChI=1S/C8H10N4OS/c1-5-6-7(12(2)4-9-6)11-8(10-5)14(3)13/h4H,1-3H3",pKaH1,0.54,20,"C=6x10-5M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 6,9-dimethyl-2-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7287,CSc1nc(C)nc2c1ncn2C,"InChI=1S/C8H10N4S/c1-5-10-7-6(8(11-5)13-3)9-4-12(7)2/h4H,1-3H3",pKaH1,2.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,B83,,,"purine, 2,9-dimethyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7288,CSc1nc2cnc(C)nc2n1C,"InChI=1S/C8H10N4S/c1-5-9-4-6-7(10-5)12(2)8(11-6)13-3/h4H,1-3H3",pKaH1,3.78,20,I=0.01,O5,Approximate,B83,,,"purine, 2,9-dimethyl-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7289,CSc1nc(C)c2c(ncn2C)n1,"InChI=1S/C8H10N4S/c1-5-6-7(9-4-12(6)2)11-8(10-5)13-3/h4H,1-3H3",pKaH1,2.24,20,I=0.01,O5,Approximate,B83,,,"purine, 6,7-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7290,CSc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)",pKaH1,3.01,20,I=0.01,O5,Approximate,J11,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7292,CSc1nc(C)c2ncn(C)c2n1,"InChI=1S/C8H10N4S/c1-5-6-7(12(2)4-9-6)11-8(10-5)13-3/h4H,1-3H3",pKaH1,2.6,20,I=0.01,O5,Approximate,B83,,,"purine, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7293,CCOc1ncc2[nH]cnc2n1,"InChI=1S/C7H8N4O/c1-2-12-7-8-3-5-6(11-7)10-4-9-5/h3-4H,2H2,1H3,(H,8,9,10,11)",pKaH1,2.46,20,"C=10-4M, I=0.01",O5,Approximate,B19,,,"purine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7293,CCOc1ncc2[nH]cnc2n1,"InChI=1S/C7H8N4O/c1-2-12-7-8-3-5-6(11-7)10-4-9-5/h3-4H,2H2,1H3,(H,8,9,10,11)",pKa1,9.47,20,"C=10-4M, I=0.01",O5,Approximate,B19,,,"purine, 2-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7294,CCOc1ncnc2nc[nH]c12,"InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)",pKaH1,2.13,20,"C=10-4M, I=0.01","O5, O6",Approximate,B19,,,"purine, 6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7294,CCOc1ncnc2nc[nH]c12,"InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)",pKa1,9.52,20,"C=10-4M, I=0.01","O5, O6",Approximate,B19,,,"purine, 6-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7295,CCOc1ncc2ncn(C)c2n1,"InChI=1S/C8H10N4O/c1-3-13-8-9-4-6-7(11-8)12(2)5-10-6/h4-5H,3H2,1-2H3",pKaH1,2.53,20,"C=10-4M, I=0.01",O5,Approximate,B19,,,"purine, 2-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7296,CCOc1ncnc2c1ncn2C,"InChI=1S/C8H10N4O/c1-3-13-8-6-7(9-4-10-8)12(2)5-11-6/h4-5H,3H2,1-2H3",pKaH1,1.9,20,"C=10-4M. in aq. HCl solutions, Ho scale",O6,Approximate,B19,,,"purine, 6-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7297,CCOc1nc2cncnc2n1C,"InChI=1S/C8H10N4O/c1-3-13-8-11-6-4-9-5-10-7(6)12(8)2/h4-5H,3H2,1-2H3",pKaH1,3.45,20,"C=5x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 8-ethoxy-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7298,CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1,"InChI=1S/C10H13N5O2/c1-3-5-11-7-8(12-5)14-10(15-9(7)17)13-6(16)4-2/h3-4H2,1-2H3,(H3,11,12,13,14,15,16,17)",pKaH1,3.4,20,,O5,Uncertain,P35,,,"purine, 8-ethyl-6-hydroxy-2-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7298,CCC(=O)Nc1nc(O)c2[nH]c(CC)nc2n1,"InChI=1S/C10H13N5O2/c1-3-5-11-7-8(12-5)14-10(15-9(7)17)13-6(16)4-2/h3-4H2,1-2H3,(H3,11,12,13,14,15,16,17)",pKa1,9.3,20,,O5,Uncertain,P35,,,"purine, 8-ethyl-6-hydroxy-2-propionamido-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7299,CCSc1nc(C)c2ncn(C)c2n1,"InChI=1S/C9H12N4S/c1-4-14-9-11-6(2)7-8(12-9)13(3)5-10-7/h5H,4H2,1-3H3",pKaH1,2.64,20,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-ethylthio-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7300,CCCCCCNc1nc(C)c2c(ncn2C)n1,"InChI=1S/C13H21N5/c1-4-5-6-7-8-14-13-16-10(2)11-12(17-13)15-9-18(11)3/h9H,4-8H2,1-3H3,(H,14,16,17)",pKaH1,4.77,20,I=0.01,O5,Approximate,B80,,,"purine, 2-hexylamino-6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7301,CSc1nc(C)c2nc(O)n(C)c2n1,"InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)",pKaH1,2.62,20,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 8-hydroxy-6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7301,CSc1nc(C)c2nc(O)n(C)c2n1,"InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)",pKa1,9.41,20,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 8-hydroxy-6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7302,OCCNc1ncnc2nc[nH]c12,"InChI=1S/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)",pKaH1,3.7,,No details,,Uncertain,W20,,,"purine, 6-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7302,OCCNc1ncnc2nc[nH]c12,"InChI=1S/C7H9N5O/c13-2-1-8-6-5-7(10-3-9-5)12-4-11-6/h3-4,13H,1-2H2,(H2,8,9,10,11,12)",pKa1,10.1,,No details,,Uncertain,W20,,,"purine, 6-(2-hydroxyethylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7303,OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C12H17N5O5/c18-2-1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,18-21H,1-3H2,(H,13,14,15)/t6-,8-,9-,12-/m1/s1",pKaH1,3.1,,No details,,Uncertain,W20,,,"purine, 6-(2-hydroxyethylamino)-9-β-D-ribofuranosyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7304,Cc1nc(O)nc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKaH1,2.24,20,I=0.01,O5,Approximate,A6,,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7304,Cc1nc(O)nc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKa1,8.9,20,C=0.01M,E3bg,Approximate,A6,,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7304,Cc1nc(O)nc2nc[nH]c12,"InChI=1S/C6H6N4O/c1-3-4-5(8-2-7-4)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKa2,12.46,20,C=0.01M,O7,Approximate,A6,,,"purine, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7305,Cn1cnc(O)c2ncnc1-2,"InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3,11H,1H3",pKaH1,2.61,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7305,Cn1cnc(O)c2ncnc1-2,"InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3,11H,1H3",pKa1,8.34,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7306,Cn1cnc2ncnc(O)c21,"InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)",pKaH1,2.12,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7306,Cn1cnc2ncnc(O)c21,"InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)",pKa1,9,not_stated,,O5,Uncertain,E18,,,"purine, 6-hydroxy-7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7307,CNc1nc(O)c2[nH]cnc2n1,"InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)",pKaH1,3.3,not_stated,Insufficient details,O,Uncertain,S28,,,"purine, 6-hydroxy-2-methylamino-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7307,CNc1nc(O)c2[nH]cnc2n1,"InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)",pKa1,8.9,not_stated,Insufficient details,O,Uncertain,S28,,,"purine, 6-hydroxy-2-methylamino-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7307,CNc1nc(O)c2[nH]cnc2n1,"InChI=1S/C6H7N5O/c1-7-6-10-4-3(5(12)11-6)8-2-9-4/h2H,1H3,(H3,7,8,9,10,11,12)",pKa2,12.8,not_stated,Insufficient details,O,Uncertain,S28,,,"purine, 6-hydroxy-2-methylamino-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7308,CC(=CCc1ncnc2nc[nH]c12)CO,"InChI=1S/C10H12N4O/c1-7(4-15)2-3-8-9-10(13-5-11-8)14-6-12-9/h2,5-6,15H,3-4H2,1H3,(H,11,12,13,14)",pKaH1,4.4,,"trans-isomer, no experimental details",,Uncertain,L16,,,"purine, 6-(4-hydroxy-3-methylbut-2-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7308,CC(=CCc1ncnc2nc[nH]c12)CO,"InChI=1S/C10H12N4O/c1-7(4-15)2-3-8-9-10(13-5-11-8)14-6-12-9/h2,5-6,15H,3-4H2,1H3,(H,11,12,13,14)",pKa1,9.8,,"trans-isomer, no experimental details",,Uncertain,L16,,,"purine, 6-(4-hydroxy-3-methylbut-2-enyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7309,CSc1nc2nc(O)ncc2[nH]1,"InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)",pKaH1,2.25,20,I=0.01,O5,Approximate,A6,,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7309,CSc1nc2nc(O)ncc2[nH]1,"InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)",pKa1,7.25,20,I=0.01,O5,Approximate,A6,,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7309,CSc1nc2nc(O)ncc2[nH]1,"InChI=1S/C6H6N4OS/c1-12-6-8-3-2-7-5(11)9-4(3)10-6/h2H,1H3,(H2,7,8,9,10,11)",pKa2,12.38,20,I=0.01,O7,Uncertain,A6,,,"purine, 2-hydroxy-8-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7310,Cc1nc2nc(S)nc(C)c2[nH]1,"InChI=1S/C7H8N4S/c1-3-5-6(10-4(2)9-5)11-7(12)8-3/h1-2H3,(H2,8,9,10,11,12)",pKaH1,1.74,20,"C=10-5M, , in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7310,Cc1nc2nc(S)nc(C)c2[nH]1,"InChI=1S/C7H8N4S/c1-3-5-6(10-4(2)9-5)11-7(12)8-3/h1-2H3,(H2,8,9,10,11,12)",pKa1,7.99,20,"C=10-5M, I=0.01",O5,Uncertain,J11,,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7310,Cc1nc2nc(S)nc(C)c2[nH]1,"InChI=1S/C7H8N4S/c1-3-5-6(10-4(2)9-5)11-7(12)8-3/h1-2H3,(H2,8,9,10,11,12)",pKa2,11.65,20,"C=10-5M, I=0.01",O5,Uncertain,J11,,,"purine, 2-mercapto-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7311,Cc1ncc2nc(S)n(C)c2n1,"InChI=1S/C7H8N4S/c1-4-8-3-5-6(9-4)11(2)7(12)10-5/h3H,1-2H3,(H,10,12)",pKaH1,2.82,20,I=0.01,O5,Approximate,B83,,,"purine, 8-mercapto-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7311,Cc1ncc2nc(S)n(C)c2n1,"InChI=1S/C7H8N4S/c1-4-8-3-5-6(9-4)11(2)7(12)10-5/h3H,1-2H3,(H,10,12)",pKa1,7.66,20,I=0.01,O5,Approximate,B83,,,"purine, 8-mercapto-2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7312,Cc1nc2nc(S)ncc2[nH]1,"InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKaH1,1.15,20,"C=2x10-5M, , in aq. HCl solutions, Ho scale",O6,Approximate,J11,,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7312,Cc1nc2nc(S)ncc2[nH]1,"InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKa1,7.57,20,"C=10-5M, I=0.015",O5,Approximate,J11,,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7312,Cc1nc2nc(S)ncc2[nH]1,"InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)",pKa2,11.23,20,"C=10-5M, I=0.015",O5,Approximate,J11,,,"purine, 2-mercapto-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7313,Cn1cnc2c(S)ncnc21,"InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKaH1,1.42,not_stated,,"O5, O6",Uncertain,E18,,,"purine, 6-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7313,Cn1cnc2c(S)ncnc21,"InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKa1,7.96,not_stated,,"O5, O6",Uncertain,E18,,,"purine, 6-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7314,Cc1nc(S)nc2c1nc(C)n2C,"InChI=1S/C8H10N4S/c1-4-6-7(11-8(13)9-4)12(3)5(2)10-6/h1-3H3,(H,9,11,13)",pKaH2,-2.57,20,"C=9x10-6M, in aq. H2SO4 solutions Ho scale",O6,Uncertain,J11,,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7314,Cc1nc(S)nc2c1nc(C)n2C,"InChI=1S/C8H10N4S/c1-4-6-7(11-8(13)9-4)12(3)5(2)10-6/h1-3H3,(H,9,11,13)",pKaH1,0.93,20,"C=9x10-6M, in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7314,Cc1nc(S)nc2c1nc(C)n2C,"InChI=1S/C8H10N4S/c1-4-6-7(11-8(13)9-4)12(3)5(2)10-6/h1-3H3,(H,9,11,13)",pKa1,8.42,20,"C=2.5x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-mercapto-6,8,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7315,COc1nc(C)c2ncn(C)c2n1,"InChI=1S/C8H10N4O/c1-5-6-7(12(2)4-9-6)11-8(10-5)13-3/h4H,1-3H3",pKaH1,3.05,1,"C=2x10-5M, I=0.01",O5,Approximate,J11,,,"purine, 2-methoxy-6,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7316,CNc1ncc2[nH]cnc2n1,"InChI=1S/C6H7N5/c1-7-6-8-2-4-5(11-6)10-3-9-4/h2-3H,1H3,(H2,7,8,9,10,11)",pKaH1,3.99,20,C=0.005M,E3bg,Approximate,B90,,,"purine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7316,CNc1ncc2[nH]cnc2n1,"InChI=1S/C6H7N5/c1-7-6-8-2-4-5(11-6)10-3-9-4/h2-3H,1H3,(H2,7,8,9,10,11)",pKa1,10.37,20,I=0.01,O5,Approximate,B90,,,"purine, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7317,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKaH2,-1.36,20,"C=4x10-6M, , in aq. HCl solutions, Ho scale",O6,Uncertain,J11,,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7317,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKaH1,2.74,20,"C=10-5M, I=0.01",O5,Approximate,J11,,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7317,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKa1,7.9,20,"C=8x10-6M, I=0.01",O5,Uncertain,J11,,,"purine, 6-methyl-2,8-bismethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7318,CNc1ncnc2c1ncn2C,"InChI=1S/C7H9N5/c1-8-6-5-7(10-3-9-6)12(2)4-11-5/h3-4H,1-2H3,(H,8,9,10)",pKaH1,4.07,20,I=0.01,O5,Approximate,B90,,,"purine, 9-methyl-6-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7319,CNc1nc(SC)nc2c1ncn2C,"InChI=1S/C8H11N5S/c1-9-6-5-7(13(2)4-10-5)12-8(11-6)14-3/h4H,1-3H3,(H,9,11,12)",pKaH1,2.97,20,I=0.01,O5,Approximate,B90,,,"purine, 9-methyl-6-methylamino-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7320,Cn1cnc2cnc(N3CCCCC3)nc21,"InChI=1S/C11H15N5/c1-15-8-13-9-7-12-11(14-10(9)15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH1,4.1,20,"C=4x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 9-methyl-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7320,Cn1cnc2cnc(N3CCCCC3)nc21,"InChI=1S/C11H15N5/c1-15-8-13-9-7-12-11(14-10(9)15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH2,-0.38,20,"C=5x10-5M, Ho scale",O6,Uncertain,B19,,,"purine, 9-methyl-2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7321,Cn1cnc2c(N3CCCCC3)ncnc21,"InChI=1S/C11H15N5/c1-15-8-14-9-10(15)12-7-13-11(9)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH1,4.12,20,"C=4x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 9-methyl-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7321,Cn1cnc2c(N3CCCCC3)ncnc21,"InChI=1S/C11H15N5/c1-15-8-14-9-10(15)12-7-13-11(9)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH2,-1.54,20,"C=4x10M, in aq. H2SO4 solutions, Ho scale",O6,Uncertain,B19,,,"purine, 9-methyl-6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7322,Cn1c(N2CCCCC2)nc2cncnc21,"InChI=1S/C11H15N5/c1-15-10-9(7-12-8-13-10)14-11(15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH1,4.06,20,"C=4x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 9-methyl-8-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7322,Cn1c(N2CCCCC2)nc2cncnc21,"InChI=1S/C11H15N5/c1-15-10-9(7-12-8-13-10)14-11(15)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3",pKaH2,0.39,20,"C=4x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,B19,,,"purine, 9-methyl-8-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7323,CS(=O)(=O)c1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O2S/c1-13(11,12)6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,0.42,20,C=0.01M,O6,Approximate,A6,,,"purine, 8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7323,CS(=O)(=O)c1nc2ncncc2[nH]1,"InChI=1S/C6H6N4O2S/c1-13(11,12)6-9-4-2-7-3-8-5(4)10-6/h2-3H,1H3,(H,7,8,9,10)",pKa1,4.9,20,C=0.01M,E3bg,Approximate,A6,,,"purine, 8-methylsulphonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7324,CSc1ncnc2nc[nH]c12,"InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)",pKaH1,1.63,20,"C=6x10-5M, in aq. HCl solutions, Ho scale",O6,Approximate,A9,,,"purine, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HCl +perrin_supp7325,Cn1cnc2cnc([N+](C)(C)C)nc21,"InChI=1S/C9H14N5/c1-13-6-11-7-5-10-9(12-8(7)13)14(2,3)4/h5-6H,1-4H3/q+1",pKaH1,0.39,20,"C=3x10-5M, as chloride Ho scale",O6,Approximate,B27,,,"purine, 9-methyl-2-trimethylammonium-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7326,c1nc2nc(N3CCCCC3)ncc2[nH]1,"InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-11-6-8-9(14-10)13-7-12-8/h6-7H,1-5H2,(H,11,12,13,14)",pKaH1,3.97,20,"C=5x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7326,c1nc2nc(N3CCCCC3)ncc2[nH]1,"InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-11-6-8-9(14-10)13-7-12-8/h6-7H,1-5H2,(H,11,12,13,14)",pKa1,10.24,20,"C=5x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 2-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7327,c1nc(N2CCCCC2)c2[nH]cnc2n1,"InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)",pKaH1,4.33,20,"C=8x10-5M, I=0.01",O5,Approximate,B19,,,"purine, 6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7327,c1nc(N2CCCCC2)c2[nH]cnc2n1,"InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)",pKa1,10.04,20,"C=4x10-4M, I=0.01",O5,Approximate,B19,,,"purine, 6-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7328,Clc1nc(Cl)c2[nH]c(Cl)nc2n1,"InChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)",pKaH1,-3.1,20,"C=5x10-5M, Ho scale, aq. H2SO4 solutions",O6,Uncertain,B24,,,"purine, 2,6,8-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7328,Clc1nc(Cl)c2[nH]c(Cl)nc2n1,"InChI=1S/C5HCl3N4/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H,9,10,11,12)",pKa1,3.96,20,"C=5x10-5M, I=0.01",O5,Approximate,B24,,,"purine, 2,6,8-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7329,c1cnc2[nH]ncc2n1,"InChI=1S/C5H4N4/c1-2-7-5-4(6-1)3-8-9-5/h1-3H,(H,7,8,9)",pKaH1,-0.64,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"Pyrazolo[3,4-b]pyrazine",['manual_inconsistent'],1,,perrin_supp,,AH,,HCl +perrin_supp7330,Cc1nc2cn[nH]c2nc1C,"InChI=1S/C7H8N4/c1-4-5(2)10-7-6(9-4)3-8-11-7/h3H,1-2H3,(H,8,10,11)",pKaH1,0.73,20,"Ho scale, aq. HCl solutions",O6,Approximate,B51,,,"pyrazolo[3,4-b]pyrazine, 5,6-dimethyl-",['manual_inconsistent'],1,,perrin_supp,,AH,,HCl +perrin_supp7331,Cn1ncc2nccnc21,"InChI=1S/C6H6N4/c1-10-6-5(4-9-10)7-2-3-8-6/h2-4H,1H3",pKaH1,-0.45,20,"Ho scale, aq. HCl solutions",O6,Uncertain,B51,,,"pyrazolo[3,4-b]pyrazine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7332,Cc1nc2cnn(C)c2nc1C,"InChI=1S/C8H10N4/c1-5-6(2)11-8-7(10-5)4-9-12(8)3/h4H,1-3H3",pKaH1,0.94,20,"Ho scale, aq. HCl solutions",O6,Approximate,B51,,,"pyrazolo[3,4-b]pyrazine, 1,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7333,Nc1nc(N)c2ncsc2n1,"InChI=1S/C5H5N5S/c6-3-2-4(11-1-8-2)10-5(7)9-3/h1H,(H4,6,7,9,10)",pKaH1,3.89,20,,O5,Approximate,R25,,,"thiazolo[5,4-d]pyrimidine, 5,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7334,CNc1nc(C)nc2scnc12,"InChI=1S/C7H8N4S/c1-4-10-6(8-2)5-7(11-4)12-3-9-5/h3H,1-2H3,(H,8,10,11)",pKaH1,3.66,20,I=0.01,O5,Approximate,B83,,,"thiazolo[5,4-d]pyrimidine, 5-methyl-7-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7335,c1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKaH1,2.05,20,Equilibrium cation covalently hydrated,O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7335,c1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",pKa1,4.89,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7336,Nc1ncc2nn[nH]c2n1,"InChI=1S/C4H4N6/c5-4-6-1-2-3(7-4)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKaH1,2.45,20,"Equilibrium value, cation covalently hydrated",O5,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7336,Nc1ncc2nn[nH]c2n1,"InChI=1S/C4H4N6/c5-4-6-1-2-3(7-4)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKa1,6.51,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7336,Nc1ncc2nn[nH]c2n1,"InChI=1S/C4H4N6/c5-4-6-1-2-3(7-4)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKaH1,1.32,20,true pK by rapid-reaction technique,O6,Uncertain,B110,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7337,Nc1ncnc2[nH]nnc12,"InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKaH1,2.65,20,C=10-4M,O5,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7337,Nc1ncnc2[nH]nnc12,"InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",pKa1,6.29,20,C=0.003M,E3bg,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7338,Nc1nc(O)c2nn[nH]c2n1,"InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)",pKaH1,1.04,20,"Ho scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7338,Nc1nc(O)c2nn[nH]c2n1,"InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)",pKa1,6.59,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7339,Cc1nc(N)nc2[nH]nnc12,"InChI=1S/C5H6N6/c1-2-3-4(10-11-9-3)8-5(6)7-2/h1H3,(H3,6,7,8,9,10,11)",pKaH1,1.97,20,"Ho scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7339,Cc1nc(N)nc2[nH]nnc12,"InChI=1S/C5H6N6/c1-2-3-4(10-11-9-3)8-5(6)7-2/h1H3,(H3,6,7,8,9,10,11)",pKa1,6.63,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-amino-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7340,Cn1nnc2c(N)ncnc21,"InChI=1S/C5H6N6/c1-11-5-3(9-10-11)4(6)7-2-8-5/h2H,1H3,(H2,6,7,8)",pKaH1,2.75,20,C=8x10-5M. in HCl and I=0.01 chloroacetate buffers,"O5, O6",Approximate,A8,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-1'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7341,Cn1nc2ncnc(N)c2n1,"InChI=1S/C5H6N6/c1-11-9-3-4(6)7-2-8-5(3)10-11/h2H,1H3,(H2,6,7,8,10)",pKaH1,3.49,20,I=0.01,O5,Approximate,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7342,Cn1nnc2ncnc(N)c21,"InChI=1S/C5H6N6/c1-11-3-4(6)7-2-8-5(3)9-10-11/h2H,1H3,(H2,6,7,8)",pKaH1,2.4,20,I=0.01,O5,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-3'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7343,Nc1ncnc2c1nnn2Cc1ccccc1,"InChI=1S/C11H10N6/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14)",pKaH1,-0.05,20,Ho scale,O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-amino-1'-benzyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7344,C1=Nc2nn(Cc3ccccc3)nc2CN1,"InChI=1S/C11H11N5/c1-2-4-9(5-3-1)7-16-14-10-6-12-8-13-11(10)15-16/h1-5,8H,6-7H2,(H,12,13,15)",pKaH1,5.62,20,"C=4x10-5M, I=0.01",O5,Approximate,T13,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2'-benzyl-1,6-dihydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7345,Nc1nc(N)c2nn[nH]c2n1,"InChI=1S/C4H5N7/c5-2-1-3(10-11-9-1)8-4(6)7-2/h(H5,5,6,7,8,9,10,11)",pKaH1,3.68,,,O5,Approximate,R25,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2,6-diamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7345,Nc1nc(N)c2nn[nH]c2n1,"InChI=1S/C4H5N7/c5-2-1-3(10-11-9-1)8-4(6)7-2/h(H5,5,6,7,8,9,10,11)",pKa1,7.58,,,O5,Approximate,R25,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2,6-diamino-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7346,C1=Nc2[nH]nnc2CN1,"InChI=1S/C4H5N5/c1-3-4(6-2-5-1)8-9-7-3/h2H,1H2,(H2,5,6,7,8,9)",pKaH1,5.6,,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7346,C1=Nc2[nH]nnc2CN1,"InChI=1S/C4H5N5/c1-3-4(6-2-5-1)8-9-7-3/h2H,1H2,(H2,5,6,7,8,9)",pKa1,8.97,,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7349,CC1=Nc2[nH]nnc2CN1,"InChI=1S/C5H7N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H2,1H3,(H2,6,7,8,9,10)",pKaH1,6.16,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7349,CC1=Nc2[nH]nnc2CN1,"InChI=1S/C5H7N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H2,1H3,(H2,6,7,8,9,10)",pKa1,9.47,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,6-dihydro-2-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7350,Cc1ncnc2c1nnn2C,"InChI=1S/C6H7N5/c1-4-5-6(8-3-7-4)11(2)10-9-5/h3H,1-2H3",pKaH1,0.71,20,"Ho scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1',6-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7352,Cn1nnc2c(NN)ncnc21,"InChI=1S/C5H7N7/c1-12-5-3(10-11-12)4(9-6)7-2-8-5/h2H,6H2,1H3,(H,7,8,9)",pKaH1,3.34,20,"C=4x10-5M. I=0.01, chloroacetate and succinate buffers",O5,Approximate,A8,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydrazino-1'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7353,Cn1nc2ncnc(NN)c2n1,"InChI=1S/C5H7N7/c1-12-10-3-4(9-6)7-2-8-5(3)11-12/h2H,6H2,1H3,(H,7,8,9,11)",pKaH1,4.1,20,"C=10-5M, I=0.01",O5,Approximate,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydrazino-2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7354,Oc1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKaH1,-1.61,20,Ho scale,O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7354,Oc1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa1,6.56,20,I=0.01,O5,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7354,Oc1ncc2nn[nH]c2n1,"InChI=1S/C4H3N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa2,10.21,20,I=0.01,O5,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7355,Oc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKaH1,-1.6,20,C=0.003M,O6,Uncertain,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7355,Oc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa1,5.19,20,C=0.003M,E3bg,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7355,Oc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa2,10.83,20,C=0.003M,E3bg,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7356,Cc1nc(O)nc2[nH]nnc12,"InChI=1S/C5H5N5O/c1-2-3-4(9-10-8-3)7-5(11)6-2/h1H3,(H2,6,7,8,9,10,11)",pKaH1,0.51,20,"C=10-4M, H scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7356,Cc1nc(O)nc2[nH]nnc12,"InChI=1S/C5H5N5O/c1-2-3-4(9-10-8-3)7-5(11)6-2/h1H3,(H2,6,7,8,9,10,11)",pKa1,5.41,20,C=10-4M I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7356,Cc1nc(O)nc2[nH]nnc12,"InChI=1S/C5H5N5O/c1-2-3-4(9-10-8-3)7-5(11)6-2/h1H3,(H2,6,7,8,9,10,11)",pKa2,10.79,20,"C=10-4M, I=0.01",O5,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-hydroxy-6-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7357,Cn1nc2ncnc(O)c2n1,"InChI=1S/C5H5N5O/c1-10-8-3-4(9-10)6-2-7-5(3)11/h2H,1H3,(H,6,7,9,11)",pKaH1,-0.6,20,C=0.003M,O6,Uncertain,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7357,Cn1nc2ncnc(O)c2n1,"InChI=1S/C5H5N5O/c1-10-8-3-4(9-10)6-2-7-5(3)11/h2H,1H3,(H,6,7,9,11)",pKa1,8.83,20,C=0.003M,E3bg,Approximate,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-hydroxy-2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7358,Sc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5S/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKaH1,-1.66,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-mercapto-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp7358,Sc1ncnc2[nH]nnc12,"InChI=1S/C4H3N5S/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)",pKa1,7.16,20,I=0.01,O5,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-mercapto-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7359,Cn1nnc2cncnc21,"InChI=1S/C5H5N5/c1-10-5-4(8-9-10)2-6-3-7-5/h2-3H,1H3",pKaH1,0.32,20,"Ho scale, aq. HCl solutions",O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7360,Cc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKaH1(eq),2.95,20,"I=0.01, equilibrium pK values, cation covalently hydrated",O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7360,Cc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKa1,5.33,20,"I=0.01, equilibrium pK values, cation covalently hydrated",O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7360,Cc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5/c1-3-6-2-4-5(7-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKaH1,1.08,20,"true pK value, by rapid-reaction technique",O6,Uncertain,B110,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7361,Cn1nc2cncnc2n1,"InChI=1S/C5H5N5/c1-10-8-4-2-6-3-7-5(4)9-10/h2-3H,1H3",pKaH1,3.13,20,"C=10-4M, I=0.01",O5,Approximate,A7,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7362,Cn1nnc2ncncc21,"InChI=1S/C5H5N5/c1-10-4-2-6-3-7-5(4)8-9-10/h2-3H,1H3",pKaH1,1.92,20,"equilibrium pK, cation covalently hydrated",O6,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 3'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7362,Cn1nnc2ncncc21,"InChI=1S/C5H5N5/c1-10-4-2-6-3-7-5(4)8-9-10/h2-3H,1H3",pKaH1,4,20,"I=0.01 pK of hydrated species, rapid-reaction measurements",O5,Approximate,A23,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 3'-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7363,Cc1ncnc2[nH]nnc12,"InChI=1S/C5H5N5/c1-3-4-5(7-2-6-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKaH1,0.74,20,"Ho scale, aq. HCl solutions",O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7363,Cc1ncnc2[nH]nnc12,"InChI=1S/C5H5N5/c1-3-4-5(7-2-6-3)9-10-8-4/h2H,1H3,(H,6,7,8,9,10)",pKa1,5.12,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7364,CNc1ncnc2nn(C)nc12,"InChI=1S/C6H8N6/c1-7-5-4-6(9-3-8-5)11-12(2)10-4/h3H,1-2H3,(H,7,8,9,11)",pKaH1,3.72,20,"C=10-4M, spectrophotometric titration",O5,Approximate,A11,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2'-methyl-6-methylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7365,CNc1ncnc2nnn(C)c12,"InChI=1S/C6H8N6/c1-7-5-4-6(9-3-8-5)10-11-12(4)2/h3H,1-2H3,(H,7,8,9)",pKaH1,2.74,20,"C=6x10-5M, spectrophotometric titration",O5,Approximate,A11,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 3'-methyl-6-methylamino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7367,CSc1ncnc2c1nnn2C,"InChI=1S/C6H7N5S/c1-11-5-4(9-10-11)6(12-2)8-3-7-5/h3H,1-2H3",pKaH1,-0.78,20,"C=4.10-5M Ho scale, aq. HCl solutions",O6,Uncertain,A9,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1'-methyl-6-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7368,CSc1nc(C)c2nn[nH]c2n1,"InChI=1S/C6H7N5S/c1-3-4-5(10-11-9-4)8-6(7-3)12-2/h1-2H3,(H,7,8,9,10,11)",pKaH1,0.05,20,"Ho scale, aq. HCl solutions",O6,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7368,CSc1nc(C)c2nn[nH]c2n1,"InChI=1S/C6H7N5S/c1-3-4-5(10-11-9-4)8-6(7-3)12-2/h1-2H3,(H,7,8,9,10,11)",pKa1,5.45,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 6-methyl-2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7369,CSc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5S/c1-11-5-6-2-3-4(7-5)9-10-8-3/h2H,1H3,(H,6,7,8,9,10)",pKaH1,-0.19,20,"Ho scale, aq. HCl solutions",O6,Uncertain,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7369,CSc1ncc2nn[nH]c2n1,"InChI=1S/C5H5N5S/c1-11-5-6-2-3-4(7-5)9-10-8-3/h2H,1H3,(H,6,7,8,9,10)",pKa1,5.23,20,I=0.01,O5,Approximate,A5,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 2-methylthio-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7370,O=C1NCC2N=NNC2N1,"InChI=1S/C4H7N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h2-3H,1H2,(H,7,8)(H2,5,6,10)",pKaH1,-1.36,20,C=5x10M. in aq. HCl solutions Ho scale,O6,Uncertain,P15,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,2,3,6-tetrahydro-2-oxo-",['manual_no_smiles'],1,,perrin_supp,,AH,,HCl +perrin_supp7370,O=C1NCC2N=NNC2N1,"InChI=1S/C4H7N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h2-3H,1H2,(H,7,8)(H2,5,6,10)",pKa1,8.03,20,"C=4x10-5M, I=0.01",O5,Uncertain,P15,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,2,3,6-tetrahydro-2-oxo-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7370,O=C1NCC2N=NNC2N1,"InChI=1S/C4H7N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h2-3H,1H2,(H,7,8)(H2,5,6,10)",pKa2,14.48,20,"C=3x10-5M, in aq. KOH solutions",O7,Uncertain,P15,,,"1,2,3-Triazolo(5',4'-4,5)pyrimidine, 1,2,3,6-tetrahydro-2-oxo-",['manual_no_smiles'],1,,perrin_supp,,A,,KOH +perrin_supp7371,Nc1c2ccccc2nc2cc(Cl)ccc12,"InChI=1S/C13H9ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H,(H2,15,16)",pKaH1,9.29,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-3-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7372,COc1ccc2nc3cc(Cl)ccc3c(N)c2c1,"InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)",pKaH1,8.94,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-3-chloro-7-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7373,COc1ccc2nc3ccccc3c(N)c2c1,"InChI=1S/C14H12N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H2,15,16)",pKaH1,9.61,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7374,Cc1cccc2cc3cccc(N)c3nc12,"InChI=1S/C14H12N2/c1-9-4-2-5-10-8-11-6-3-7-12(15)14(11)16-13(9)10/h2-8H,15H2,1H3",pKaH1,3.9,20,I=0.01,O5,Approximate,A4,,,"acridine, 4-amino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7375,Cc1cccc2c(N)c3ccccc3nc12,"InChI=1S/C14H12N2/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3,(H2,15,16)",pKaH1,10.24,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7376,Nc1c2c(nc3ccccc13)CCCC2,"InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)",pKaH1,9.95,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-amino-1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7377,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKb1,4.1,,,E,,E25,,,"acridine, 3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp7377,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",pKb2,7.5,,,E,,E25,,,"acridine, 3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp7378,Nc1ccc2nc3cc(N)ccc3cc2c1,"InChI=1S/C13H11N3/c14-10-3-4-12-9(6-10)5-8-1-2-11(15)7-13(8)16-12/h1-7H,14-15H2",pKaH1,8.06,20,I=0.01,O5,Approximate,A4,,,"acridine, 2,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7379,Nc1ccc2cc3ccc(N)cc3nc2c1,"InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2",pKaH1,9.6,20,I=0.01,O5,Approximate,A4,,,"acridine, 3,6-diamino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7380,Nc1cccc2cc3cccc(N)c3nc12,"InChI=1S/C13H11N3/c14-10-5-1-3-8-7-9-4-2-6-11(15)13(9)16-12(8)10/h1-7H,14-15H2",pKaH1,4.07,20,I=0.01,O5,Approximate,A4,,,"acridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7380,Nc1cccc2cc3cccc(N)c3nc12,"InChI=1S/C13H11N3/c14-10-5-1-3-8-7-9-4-2-6-11(15)13(9)16-12(8)10/h1-7H,14-15H2",pKaH2,2.55,20,I=0.01,O5,Approximate,A4,,,"acridine, 4,5-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7381,Cc1cccc2cc3cccc(C)c3nc12,"InChI=1S/C15H13N/c1-10-5-3-7-12-9-13-8-4-6-11(2)15(13)16-14(10)12/h3-9H,1-2H3",pKaH1,4.51,20,I=0.01,O5,Approximate,A4,,,"acridine, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7382,CN(C)c1c2ccccc2nc2ccccc12,"InChI=1S/C15H14N2/c1-17(2)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3",pKaH1,9.03,25,Extrapolation from results in ethanol-water mixtures,E3bg,Approximate,C34,,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, ethanol-water +perrin_supp7382,CN(C)c1c2ccccc2nc2ccccc12,"InChI=1S/C15H14N2/c1-17(2)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3",pKaH1,9,25,Extrapolation from results in ethanol-water mixtures,O5,Approximate,C34,,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, ethanol-water +perrin_supp7382,CN(C)c1c2ccccc2nc2ccccc12,"InChI=1S/C15H14N2/c1-17(2)15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3",pKaH1,9.08,20,I=0.01,O5,Approximate,A16,,,"acridine, 9-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7383,NNc1c2ccccc2nc2ccccc12,"InChI=1S/C13H11N3/c14-16-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,14H2,(H,15,16)",pKaH1,7.1,20,I=0.01,O5,Approximate,A4,,,"acridine, 9-hydrazino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7384,COc1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H11NO/c1-16-12-6-7-14-11(9-12)8-10-4-2-3-5-13(10)15-14/h2-9H,1H3",pKaH1,5.47,20,I=0.01,O5,Approximate,A16,,,"acridine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7385,COc1cccc2cc3ccccc3nc12,"InChI=1S/C14H11NO/c1-16-13-8-4-6-11-9-10-5-2-3-7-12(10)15-14(11)13/h2-9H,1H3",pKaH1,5.26,20,I=0.01,O5,Approximate,A4,,,"acridine, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7386,Cc1ccc2nc3ccccc3cc2c1,"InChI=1S/C14H11N/c1-10-6-7-14-12(8-10)9-11-4-2-3-5-13(11)15-14/h2-9H,1H3",pKaH1,5.74,20,I=0.01,O5,Approximate,A4,,,"acridine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7387,Cc1cccc2cc3ccccc3nc12,"InChI=1S/C14H11N/c1-10-5-4-7-12-9-11-6-2-3-8-13(11)15-14(10)12/h2-9H,1H3",pKaH1,5.6,20,I=0.01,O5,Approximate,A4,,,"acridine, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7388,CNc1c2ccccc2nc2ccccc12,"InChI=1S/C14H12N2/c1-15-14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9H,1H3,(H,15,16)",pKaH1,10.43,20,"C=2x10-5M, I=0.01",O5,Approximate,K4,,,"acridine, 9-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7389,O=NCNc1c2ccccc2nc2ccccc12,"InChI=1S/C14H11N3O/c18-16-9-15-14-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)14/h1-8H,9H2,(H,15,17)",pKaH1,3.41,20,"C=7x10-6M, I=0.01",O5,Approximate,K3,,,"acridine, 9-nitrosomethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7390,c1ccc2nc3c(cc2c1)CCCC3,"InChI=1S/C13H13N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,9H,2,4,6,8H2",pKaH1,6.38,20,I=0.01,O5,Approximate,A4,,,"acridine, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7391,Nc1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1,"InChI=1S/C19H13NO2/c20-14-6-3-5-13(10-14)18-11-16(21)19-15-7-2-1-4-12(15)8-9-17(19)22-18/h1-11H,20H2",pKaH1,3.23,25,Extrapolation from results in aq. EtOH,O5,Uncertain,T25a,,,"5,6-Benzoflavone, 3'-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7391,Nc1cccc(-c2cc(=O)c3c(ccc4ccccc43)o2)c1,"InChI=1S/C19H13NO2/c20-14-6-3-5-13(10-14)18-11-16(21)19-15-7-2-1-4-12(15)8-9-17(19)22-18/h1-11H,20H2",pKaH2,-1.21,25,pk2 in 20% EtOH,O6,Uncertain,T25a,,,"5,6-Benzoflavone, 3'-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), +perrin_supp7392,Nc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1,"InChI=1S/C19H13NO2/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11H,20H2",pKaH1,2.97,25,Extrapolation from results in aq. EtOH,O5,Uncertain,T25a,,,"5,6-Benzoflavone, 4'-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7392,Nc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1,"InChI=1S/C19H13NO2/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11H,20H2",pKaH2,-1.35,25,in 20% EtOh,O6,Uncertain,T25a,,,"5,6-Benzoflavone, 4'-amino-",['manual_no_smiles'],1,,perrin_supp,,AH,25 (assumed), +perrin_supp7393,c1cc2ccc3ccc(c1)n23,InChI=1S/C10H7N/c1-2-8-4-6-10-7-5-9(3-1)11(8)10/h1-7H,pKaH1,-2.82,25,In aqueous perchloric acid solutions,O6,Uncertain,T15,,,Cycl[3.2.2]azine,['manual_no_smiles'],1,,perrin_supp,,AH,,perchloric acid +perrin_supp7394,c1ccc2nc3c(cc2c1)CC3,"InChI=1S/C11H9N/c1-2-4-10-8(3-1)7-9-5-6-11(9)12-10/h1-4,7H,5-6H2",pKaH1,4.55,25,Extrapolation from titration in glacial acetic acid,,Uncertain,M5a,,,"cyclobuta[b]quinoline, 1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7395,c1ccc2nc3c(cc2c1)CCC3,"InChI=1S/C12H11N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)13-11/h1-2,4,6,8H,3,5,7H2",pKaH1,5.45,25,Extrapolation from titration in glacial acetic acid,,Uncertain,M5a,,,"cyclopenta[b]quinoline, 1,2-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7396,CNCCCN1c2ccccc2CCc2ccccc21,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",pKaH1,10.2,24,,Solubility,Uncertain,G29,,,"5H-Dibenz[b,f]azepine, 10,11-dihydro-5-(methylamino)propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, +perrin_supp7397,CN(C)CCCN1c2ccccc2CCc2ccccc21,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",pKaH1,9.5,24,,Solubility,Uncertain,G29,,,"5H-Dibenz[b,f]azepine, 5-(dimethylamino)propyl-10,11-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, +perrin_supp7398,c1ccc2c(c1)cnc1ccccc12,InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H,pKaH1,4.47,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,Phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7399,Nc1nc2ccccc2c2ccccc12,"InChI=1S/C13H10N2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H,(H2,14,15)",pKaH1,7.23,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7400,Cc1cccc2nc(N)c3cccc(C)c3c12,"InChI=1S/C15H14N2/c1-9-5-3-7-11-13(9)14-10(2)6-4-8-12(14)17-15(11)16/h3-8H,1-2H3,(H2,16,17)",pKaH1,7.91,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-1,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7401,Cc1cccc2nc(N)c3ccccc3c12,"InChI=1S/C14H12N2/c1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14(15)16-12/h2-8H,1H3,(H2,15,16)",pKaH1,7.49,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7402,Cc1cccc2c(N)nc3ccccc3c12,"InChI=1S/C14H12N2/c1-9-5-4-7-11-13(9)10-6-2-3-8-12(10)16-14(11)15/h2-8H,1H3,(H2,15,16)",pKaH1,7.51,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 6-amino-10-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7403,Cc1cccc2cnc3cccc(C)c3c12,"InChI=1S/C15H13N/c1-10-5-3-7-12-9-16-13-8-4-6-11(2)15(13)14(10)12/h3-9H,1-2H3",pKaH1,4.96,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 1,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7404,Cc1cccc2ncc3ccccc3c12,"InChI=1S/C14H11N/c1-10-5-4-8-13-14(10)12-7-3-2-6-11(12)9-15-13/h2-9H,1H3",pKaH1,4.7,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7405,Cc1ccc2c(c1)ncc1ccccc12,"InChI=1S/C14H11N/c1-10-6-7-13-12-5-3-2-4-11(12)9-15-14(13)8-10/h2-9H,1H3",pKaH1,4.76,24,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7406,Cc1ccc2c(cnc3ccccc32)c1,"InChI=1S/C14H11N/c1-10-6-7-12-11(8-10)9-15-14-5-3-2-4-13(12)14/h2-9H,1H3",pKaH1,4.93,24,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7407,Cc1cccc2cnc3ccccc3c12,"InChI=1S/C14H11N/c1-10-5-4-6-11-9-15-13-8-3-2-7-12(13)14(10)11/h2-9H,1H3",pKaH1,4.6,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"phenanthridine, 10-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7409,c1ccc2c(c1)CN1CCN2C1,"InChI=1S/C10H12N2/c1-2-4-10-9(3-1)7-11-5-6-12(10)8-11/h1-4H,5-8H2",pKaH1,7.3,15,,,,S33,,,"5H-1,4-Methanobenzo[e][1,4]diazepine, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, +perrin_supp7409,c1ccc2c(c1)CN1CCN2C1,"InChI=1S/C10H12N2/c1-2-4-10-9(3-1)7-11-5-6-12(10)8-11/h1-4H,5-8H2",pKaH2,<1.5,15,,,,S33,,,"5H-1,4-Methanobenzo[e][1,4]diazepine, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, +perrin_supp7410,c1ccc2c(c1)CN1CCCN2C1,"InChI=1S/C11H14N2/c1-2-5-11-10(4-1)8-12-6-3-7-13(11)9-12/h1-2,4-5H,3,6-9H2",pKaH1,7.3,15,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, +perrin_supp7410,c1ccc2c(c1)CN1CCCN2C1,"InChI=1S/C11H14N2/c1-2-5-11-10(4-1)8-12-6-3-7-13(11)9-12/h1-2,4-5H,3,6-9H2",pKaH2,<1.5,15,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, +perrin_supp7411,CC1N2CCCN1c1ccccc1C2,"InChI=1S/C12H16N2/c1-10-13-7-4-8-14(10)12-6-3-2-5-11(12)9-13/h2-3,5-6,10H,4,7-9H2,1H3",pKaH1,7.5,15,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-11-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,15-20, +perrin_supp7411,CC1N2CCCN1c1ccccc1C2,"InChI=1S/C12H16N2/c1-10-13-7-4-8-14(10)12-6-3-2-5-11(12)9-13/h2-3,5-6,10H,4,7-9H2,1H3",pKaH2,<1.5,15,,,,S33,,,"2H,6H-1,5-Methanobenzo[b][1,5]diazocine, 3,4-dihydro-11-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,15-20, +perrin_supp7412,CN1CCN2CC1Cc1ccccc12,"InChI=1S/C12H16N2/c1-13-6-7-14-9-11(13)8-10-4-2-3-5-12(10)14/h2-5,11H,6-9H2,1H3",pKaH1,8.1,15,,,,S33,,,"2H-1,5-Methanobenzo[e][1,4]diazocine, 3,4,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, +perrin_supp7412,CN1CCN2CC1Cc1ccccc12,"InChI=1S/C12H16N2/c1-13-6-7-14-9-11(13)8-10-4-2-3-5-12(10)14/h2-5,11H,6-9H2,1H3",pKaH2,2,15,,,,S33,,,"2H-1,5-Methanobenzo[e][1,4]diazocine, 3,4,5,6-tetrahydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,15-20, +perrin_supp7413,C1=Nc2cccc3cccc(c23)N1,"InChI=1S/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)",pKaH1,5.91,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,Perimidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp7414,CCN1C=Nc2cccc3cccc1c23,"InChI=1S/C13H12N2/c1-2-15-9-14-11-7-3-5-10-6-4-8-12(15)13(10)11/h3-9H,2H2,1H3",pKaH1,5.93,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp7415,CC(C)N1C=Nc2cccc3cccc1c23,"InChI=1S/C14H14N2/c1-10(2)16-9-15-12-7-3-5-11-6-4-8-13(16)14(11)12/h3-10H,1-2H3",pKaH1,5.99,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp7416,COCN1C=Nc2cccc3cccc1c23,"InChI=1S/C13H12N2O/c1-16-9-15-8-14-11-6-2-4-10-5-3-7-12(15)13(10)11/h2-8H,9H2,1H3",pKaH1,4.96,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-methoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp7417,CN1C=Nc2cccc3cccc1c23,"InChI=1S/C12H10N2/c1-14-8-13-10-6-2-4-9-5-3-7-11(14)12(9)10/h2-8H,1H3",pKaH1,5.86,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp7418,CCCN1C=Nc2cccc3cccc1c23,"InChI=1S/C14H14N2/c1-2-9-16-10-15-12-7-3-5-11-6-4-8-13(16)14(11)12/h3-8,10H,2,9H2,1H3",pKaH1,5.87,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"perimidine, 1-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp7419,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.96,25,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1",O5,Uncertain,L2,, Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7419,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.89,33,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1",O5,Uncertain,L2,, Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7419,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.77,45,"C=2x10-5M, in acetate buffers, extrapolated using limiting Debye-Huckel law. Extended equation increases pK values by about 0.1",O5,Uncertain,L2,, Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7419,c1cnc2c(c1)ccc1cccnc12,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,pKaH1,4.98,25,"I=0.1(KCl), concentration constant",E3bg,Approximate,I6,, Other measurement: R12,"1,10-Phenanthroline","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7420,Brc1cc2cccnc2c2ncccc12,InChI=1S/C12H7BrN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H,pKaH1,4.2,25,"I=0.1(KCl), concentration constant",O5,Approximate,B12,,,"1,10-Phenanthroline, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7421,Clc1cc2cccnc2c2ncccc12,InChI=1S/C12H7ClN2/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H,pKaH1,4.18,25,"I=0.1(KCl), concentration constant",O5,Approximate,B12,,,"1,10-Phenanthroline, 5-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7422,Cc1ccc2ccc3ccc(C)nc3c2n1,"InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3",pKaH1,5.85,25,"I=0.1(KCl), C=0.002M, concentration constant",E3bg,Approximate,I7,,,"1,10-Phenanthroline, 2,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7423,Cc1ccc2ccc3cccnc3c2n1,"InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3",pKaH1,5.45,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,I7,,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7423,Cc1ccc2ccc3cccnc3c2n1,"InChI=1S/C13H10N2/c1-9-4-5-11-7-6-10-3-2-8-14-12(10)13(11)15-9/h2-8H,1H3",pKaH1,5.39,25,"I=0.1 (KCl), C=4x10M, concentration constant",O5,Approximate,I7,,,"1,10-Phenanthroline, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7424,Cc1cc2cccnc2c2ncccc12,"InChI=1S/C13H10N2/c1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13/h2-8H,1H3",pKaH1,5.28,25,"I=0.1 (KCl), concentration constant",O5,Approximate,M2,,,"1,10-Phenanthroline, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7425,O=[N+]([O-])c1cc2cccnc2c2ncccc12,InChI=1S/C12H7N3O2/c16-15(17)10-7-8-3-1-5-13-11(8)12-9(10)4-2-6-14-12/h1-7H,pKaH1,3.33,25,"I=0.1(KCl), concentration constant",O5,Approximate,B12,,,"1,10-Phenanthroline, 5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7426,c1ccc2nc3ccccc3nc2c1,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,pKaH2,-4.9,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,I9,,,Phenazine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp7427,[O-][n+]1c2ccccc2[n+]([O-])c2ccccc21,InChI=1S/C12H8N2O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H,pKaH2,-5.12,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J10,,,"phenazine, 5,10-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp7428,NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)",pKb,5.4,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-[N-(4-carbamoyl)piperidinyl]propyl-2-chloro-",['manual_no_smiles'],1,,perrin_supp,,B,, +perrin_supp7429,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",pKaH1,9.3,24,,Solubility,Uncertain,G29,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, +perrin_supp7429,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",pKaH1,9.3,,,Solubility,,S11,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7429,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",pKb,4.78,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 2-chloro-10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp7430,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",pKaH1,7.8,24,,Solubility,Uncertain,G29,,,"phenothiazine, 2-chloro-10-[N-(2-hydroxy)ethyl]piperazinylpropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, +perrin_supp7431,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",pKaH1,8.1,24,,Solubility,Uncertain,G29,,,"phenothiazine, 2-chloro-10-(N-methyl)piperazinylpropyl-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, +perrin_supp7431,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",pKb1,6.46,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 2-chloro-10-(N-methyl)piperazinylpropyl-",['manual_no_smiles'],1,,perrin_supp,,B,, +perrin_supp7431,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",pKb2,10.4,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 2-chloro-10-(N-methyl)piperazinylpropyl-",['manual_no_smiles'],1,,perrin_supp,,B,, +perrin_supp7433,CCN(CC)CCN1c2ccccc2Sc2ccccc21,"InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3",pKb,7,,,E,,E25,,,"phenothiazine, 10-(2-diethylaminoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp7434,COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3",pKb,4.85,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(2-dimethylaminomethyl)propyl-2-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp7435,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKaH1,9.1,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+1, +perrin_supp7435,CC(CN1c2ccccc2Sc2ccccc21)N(C)C,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",pKb,4.9,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(2-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, +perrin_supp7436,CN(C)CCCN1c2ccccc2Sc2ccccc21,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",pKaH1,9.4,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, +perrin_supp7436,CN(C)CCCN1c2ccccc2Sc2ccccc21,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",pKaH1,9.4,,,Solubility,,S11,,,"phenothiazine, 10-(3-dimethylaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7437,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3",pKaH1,9.2,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-(3-dimethylaminopropyl)-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, +perrin_supp7437,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3",pKb,4.59,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(3-dimethylaminopropyl)-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp7439,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",pKaH1,9.5,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-[2-(N-methyl)piperidinyl]ethyl-2-methylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,24+1, +perrin_supp7439,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",pKb,4.84,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-[2-(N-methyl)piperidinyl]ethyl-2-methylthio-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,B,, +perrin_supp7440,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,"InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3",pKaH1,9.7,24,,Solubility,Uncertain,G29,,,"phenothiazine, 10-[3-(N-methyl)piperidinyl]methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,24+1, +perrin_supp7441,c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,"InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2",pKb,5.09,not_stated,,E3dg,Uncertain,C10,,,"phenothiazine, 10-(N-pyrrolidinyl)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,, +perrin_supp7443,c1ccc2c(c1)Nc1ncncc1S2,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)13-10-9(14-8)5-11-6-12-10/h1-6H,(H,11,12,13)",pKaH1,3.76,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7444,Nc1ncc2c(n1)Nc1ccccc1S2,"InChI=1S/C10H8N4S/c11-10-12-5-8-9(14-10)13-6-3-1-2-4-7(6)15-8/h1-5H,(H3,11,12,13,14)",pKaH1,5.71,20,Insufficient details,O5,Approximate,R25,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7444,Nc1ncc2c(n1)Nc1ccccc1S2,"InChI=1S/C10H8N4S/c11-10-12-5-8-9(14-10)13-6-3-1-2-4-7(6)15-8/h1-5H,(H3,11,12,13,14)",pKaH1,5.61,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7445,Clc1ccc2c(c1)Nc1ncncc1S2,"InChI=1S/C10H6ClN3S/c11-6-1-2-8-7(3-6)14-10-9(15-8)4-12-5-13-10/h1-5H,(H,12,13,14)",pKaH1,3.43,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 8-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7446,Nc1nc(N)c2c(n1)Nc1ccccc1S2,"InChI=1S/C10H9N5S/c11-8-7-9(15-10(12)14-8)13-5-3-1-2-4-6(5)16-7/h1-4H,(H5,11,12,13,14,15)",pKaH1,4.99,20,,O5,Approximate,R25,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2,4-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7447,COc1ncc2c(n1)Nc1ccccc1S2,"InChI=1S/C11H9N3OS/c1-15-11-12-6-9-10(14-11)13-7-4-2-3-5-8(7)16-9/h2-6H,1H3,(H,12,13,14)",pKaH1,3.45,not_stated,Insufficient details,O5,Uncertain,R24,,,"10H-Pyrimido[5,4-b][1,4]benzothiazine, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7449,CN1C(=O)C2NC3OC(CO)C(O)C(O)C3N=C2NC1N,"InChI=1S/C11H19N5O5/c1-16-10(20)5-8(15-11(16)12)13-4-7(19)6(18)3(2-17)21-9(4)14-5/h3-7,9,11,14,17-19H,2,12H2,1H3,(H,13,15)",pKaH1,3.2,20,,O,Uncertain,P27,,,"7H-Pyrano[2,3-g]pteridine, 2-amino-octahydro-8,9-dihydroxy-7-hydroxymethyl-3-methyl-4-oxo-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7450,CCOC(=O)c1ncnc2c1NC1OCCOC1N2,"InChI=1S/C11H14N4O4/c1-2-17-11(16)7-6-8(13-5-12-7)15-10-9(14-6)18-3-4-19-10/h5,9-10,14H,2-4H2,1H3,(H,12,13,15)",pKaH1,3.7,20,Insufficient details,O,Uncertain,C20a,,,"1,4-Dioxino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,7,8,9a,10-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7451,CCOC(=O)c1ncnc2c1NC1SCCSC1N2,"InChI=1S/C11H14N4O2S2/c1-2-17-11(16)7-6-8(13-5-12-7)15-10-9(14-6)18-3-4-19-10/h5,9-10,14H,2-4H2,1H3,(H,12,13,15)",pKaH1,3.92,20,Insufficient details,O,Uncertain,C20a,,,"1,4-Dithiino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,7,8,9a,10-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7452,CCOC(=O)c1ncnc2c1NC1NCCNC1N2,"InChI=1S/C11H16N6O2/c1-2-19-11(18)7-6-8(15-5-14-7)17-10-9(16-6)12-3-4-13-10/h5,9-10,12-13,16H,2-4H2,1H3,(H,14,15,17)",pKaH1,6.52,20,Insufficient details,O,Uncertain,C20a,,,"pyrazino[2,3-g]pteridine, 4-ethoxycarbonyl-5,5a,6,7,8,9,9a,10-octahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7453,c1ccc2c(c1)ccc1ncc3ccccc3c12,InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-16-17(14)15-8-4-2-6-13(15)11-18-16/h1-11H,pKaH1,4.48,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,Benzo[a]phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7454,Nc1nc2ccc3ccccc3c2c2ccccc12,"InChI=1S/C17H12N2/c18-17-14-8-4-3-7-13(14)16-12-6-2-1-5-11(12)9-10-15(16)19-17/h1-10H,(H2,18,19)",pKaH1,6.67,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"benzo[a]phenanthridine, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7455,c1ccc2c(c1)ccc1cnc3ccccc3c12,InChI=1S/C17H11N/c1-2-6-14-12(5-1)9-10-13-11-18-16-8-4-3-7-15(16)17(13)14/h1-11H,pKaH1,4.44,22,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,Benzo[k]phenanthridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7456,Nc1nc2ccccc2c2c1ccc1ccccc12,"InChI=1S/C17H12N2/c18-17-14-10-9-11-5-1-2-6-12(11)16(14)13-7-3-4-8-15(13)19-17/h1-10H,(H2,18,19)",pKaH1,6.64,25,"I=0.01, ""mixed"" constant",O5,Approximate,K18,,,"benzo[k]phenanthridine, 6-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7458,C1=Nc2ccc3c4c(ccc(c24)N1)CC3,"InChI=1S/C13H10N2/c1-2-9-4-6-11-13-10(14-7-15-11)5-3-8(1)12(9)13/h3-7H,1-2H2,(H,14,15)",pKaH1,6.12,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,Aceperimidine,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp7459,CCN1C=Nc2ccc3c4c(ccc1c24)CC3,"InChI=1S/C15H14N2/c1-2-17-9-16-12-7-5-10-3-4-11-6-8-13(17)15(12)14(10)11/h5-9H,2-4H2,1H3",pKaH1,6.14,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"aceperimidine, 1-ethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp7460,CN1C=Nc2ccc3c4c(ccc1c24)CC3,"InChI=1S/C14H12N2/c1-16-8-15-11-6-4-9-2-3-10-5-7-12(16)14(11)13(9)10/h4-8H,2-3H2,1H3",pKaH1,6.16,25,"In 10% aq. ethanol, C=0.01M",E,Uncertain,P45,,,"aceperimidine, 1-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,25+1,aq. ethanol +perrin_supp7463,CN1C2CC=C(C(=O)O)C1CC2,"InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)",pKa1,9.8,,Change of optical rotation with pH,,,A57,,,Anhydroecgonine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7463,CN1C2CC=C(C(=O)O)C1CC2,"InChI=1S/C9H13NO2/c1-10-6-2-4-7(9(11)12)8(10)5-3-6/h4,6,8H,2-3,5H2,1H3,(H,11,12)",pKb,10.2,,Change of optical rotation with pH,,,A57,,,Anhydroecgonine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,B,, +perrin_supp7464,Cn1c(=O)c2c(ncn2C)n(C)c1=O,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",pKaH1,-0.1,40.1,Rate of hydrolysis of methyl acetate,CAT,Uncertain,W23,,,Caffeine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7465,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1",pKb1,5.85,,,,,D18,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,B,, +perrin_supp7465,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1",pKb2,9.96,,,,,D18,,,Cinchonine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,B,, +perrin_supp7468,CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,"InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1",pKaH1,6.91,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergocornine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7469,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,"InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1",pKaH1,6.89,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergocriptine,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7470,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,"InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1",pKaH1,6.89,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergocristine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7471,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1",pKaH1,6.9,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Dihydroergotamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7472,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1",pKa1,11,,Change of optical rotation with pH,,,A57,,,Ecgonine,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7472,CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2,"InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1",pKb,11.2,,Change of optical rotation with pH,,,A57,,,Ecgonine,['manual_inconsistent'],1,,perrin_supp,,B,, +perrin_supp7473,CC[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,"InChI=1S/C34H37N5O5/c1-3-33(36-30(40)22-16-24-23-11-7-12-25-29(23)21(18-35-25)17-26(24)37(2)19-22)32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33/h4-7,9-12,16,18,22,26-28,35,43H,3,8,13-15,17,19H2,1-2H3,(H,36,40)/t22-,26-,27+,28+,33-,34+/m1/s1",pKaH1,6.45,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Ergostine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7474,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1",pKaH1,6.4,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Ergotamine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7475,CN1C[C@@H](C(=O)N[C@]2(C)OC3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21,"InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33?/m0/s1",pKaH1,6.87,24,"C=5x10-4M, solubilized by addition of 7-beta-hydroxypropyltheophylline, extrapolated to zero added xanthine",E3bg,Uncertain,M8,,,Ergotaminine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7476,COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1",pKaH1,8.53,not_stated,,E3bg(?),Uncertain,R3,,,14-cis-Hydroxydihydrocodeinone,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7481,Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C,InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3,pKb,11.4,,,E,,E25,,,Methylcaffeine,['manual_inconsistent'],1,,perrin_supp,,B,, +perrin_supp7482,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1",pKaH1,6.65,24,C=5x10-4M,E3bg,Approximate,M8,,,Methylergonovine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7483,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,"InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1",pKaH1,6.62,24,C=5x10-4M,E3bg,Approximate,M8,,,Methysergide,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7484,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKaH1,8.31,,,O,,S12,,,Morphine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7484,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",pKa1,9.51,,,O,,S12,,,Morphine,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7485,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341,"InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1",pKaH1,9.1,not_stated,,E3bg(?),Uncertain,R3,,,Norcodeine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7486,Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1",pKaH1,9.76,not_stated,,E3bg(?),Uncertain,R3,,,Normorphine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,, +perrin_supp7487,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",pKaH1,7,25,I=0,E,,L37,,,Pilocarpine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7488,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKb1,5.46,,,,,D18,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,B,, +perrin_supp7488,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",pKb2,10,,,,,D18,,,Quinidine,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,B,, +perrin_supp7489,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKaH1,-0.16,40.1,Rate of hydrolysis of methylacetate,SOL,Uncertain,W23,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7489,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,9.96,25,Rate of hydrolysis of methylacetate,CAT,Uncertain,W23,,,Theobromine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7490,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKaH1,-0.24,40.1,Rate of hydrolysis of methyl acetate,CAT,Uncertain,W23,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7490,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.79,40.1,Rate of hydrolysis of methyl acetate,CAT,Uncertain,W23,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7490,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKb,11.5,,Rate of hydrolysis of methyl acetate,E,,E25,,,Theophylline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, +perrin_supp7491,NC(=O)CNCCS(=O)(=O)O,"InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)",pKaH1,7.32,0,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)-2-aminoethanesulphonic acid,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7491,NC(=O)CNCCS(=O)(=O)O,"InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)",pKaH1,6.88,20,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)-2-aminoethanesulphonic acid,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7491,NC(=O)CNCCS(=O)(=O)O,"InChI=1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)",pKaH1,6.56,37,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)-2-aminoethanesulphonic acid,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKaH2,<2,,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKaH1,2~3,,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKa1,6.85,0,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKa1,6.62,20,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7492,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKa1,6.45,37,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-(2-Acetamido)iminodiacetic acid,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.916,25,corrected from I=0.1 (KCl); f+=0.772,E3bg,Approximate,H25,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.614,37,corrected from I=0.1 (KCl); f+=0.772,E3bg,Approximate,H25,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.326,50,corrected from I=0.1 (KCl); f+=0.772,E3bg,Approximate,H25,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.57,30,"DL-isomer, I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.43,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,30 (assumed), +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.57,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,30 (assumed), +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.39,10,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.3,10,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.37,20,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.04,20,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.36,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.78,30,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.36,40,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.48,40,(m) Low I,"O, E3bg",Approximate,F18,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.47,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.01,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.4,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.77,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.44,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.41,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.9,21,C=0.01M,E3bg,Approximate,P17,,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.4,10,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,10.29,10,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.37,25,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.89,25,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKaH1,2.35,40,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7493,C[C@H](N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",pKa1,9.51,40,C=0.01M,E3bg,Approximate,A37,Thermodynamic quantities are derived from the results,,Alanine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.22,8.7,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.57,8.7,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.3,25,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.14,25,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.28,36.8,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,7.93,36.8,"LL-configuration, C=0.01, I=0.1(NaCl), ""mixed"" constants",E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.05,9.7,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.7,9.7,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.12,25,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.3,25,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKaH1,3.14,36.8,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.03,36.8,DL - configuration,E3bg,Approximate,E19,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7494,C[C@H](N)C(=O)N[C@@H](C)C(=O)O,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",pKa1,8.01,30,"I=0.15 (KCl), C=0.005M. ""mixed"" constant, LL-configuration",E3bg,Approximate,F18,,,"alanine, alanyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7495,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,3.31,25,"I=0.12(NaCl), ""mixed"" constants",E,Approximate,S4,,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7495,C[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,8.28,25,"I=0.12(NaCl), ""mixed"" constants",E,Approximate,S4,,,"L-Alanine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7497,COC[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKaH1,8.97,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"alanine, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH2,1.9,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKaH1,2.1,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7498,N[C@@H](Cc1cc[nH]n1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)3-4-1-2-8-9-4/h1-2,5H,3,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",pKa1,8.95,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"alanine, 3-pyrazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), +perrin_supp7499,N[C@@H](Cc1c[nH]nn1)C(=O)O,"InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1",pKaH2,1.7,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7499,N[C@@H](Cc1c[nH]nn1)C(=O)O,"InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1",pKaH1,1.95,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Uncertain,S15,,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7499,N[C@@H](Cc1c[nH]nn1)C(=O)O,"InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1",pKa1,8.55,25,"C=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,"alanine, 3-triazolyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), +perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.743,25,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.421,37,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.091,50,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.86,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7b,,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7501,COC(=O)[C@H](C)N,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",pKaH1,7.96,20,"C=0.007M, I=0.05(KNO3)",E,,B55,,,Alanine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7503,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKaH1,2.18,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7503,C[C@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",pKa1,9.13,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,Allothreonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7504,C[C@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m0/s1",pKaH1,2.26,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"allothreonine, 2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7504,C[C@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m0/s1",pKa1,9.6,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"allothreonine, 2-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7505,NC(CCCC(=O)O)C(=O)O,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",pKaH3,9.73,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,2-Aminoadipic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.1,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.89,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.125,20,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.025,30,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.03,40,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.1,50,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.2,60,Insufficient details,E3bg,Uncertain,S6,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.09,25,Entropy titration technique,,Approximate,C19,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.97,25,C=0.002-0.04M,E3bg,Approximate,C19,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.17,25,"I=0.1, C=3x10-4M, ""mixed"" constants",O5,Approximate,L11,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7506,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.85,25,"I=0.1, C=3x10-4M, ""mixed"" constants",O5,Approximate,L11,,,2-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7507,Nc1cc(Br)ccc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.24,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5, O6",Approximate,L11,,,"2-Aminobenzoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7507,Nc1cc(Br)ccc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.37,25,"I=0.1, C=3x10-4M, ""mixed"" constants","O5, O6",Approximate,L11,,,"2-Aminobenzoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7508,Nc1ccc(Br)cc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.6,25,"I=0.1, C=6x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7508,Nc1ccc(Br)cc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.41,25,"I=0.1, C=6x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7509,Nc1cc(Cl)ccc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.21,25,"I=0.1, C=3x10-4M ""mixed"" constants",O6,Uncertain,L11,,,"2-Aminobenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7509,Nc1cc(Cl)ccc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.44,25,"I=0.1, C=3x10-4M ""mixed"" constants",O6,Approximate,L11,,,"2-Aminobenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7510,Nc1ccc(Cl)cc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.69,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Uncertain,L11,,,"2-Aminobenzoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7510,Nc1ccc(Cl)cc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.35,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7512,Nc1cc(F)ccc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.42,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O6,Uncertain,L11,,,"2-Aminobenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7512,Nc1cc(F)ccc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.6,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O6,Approximate,L11,,,"2-Aminobenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7513,Nc1ccc(F)cc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,2.03,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7513,Nc1ccc(F)cc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.82,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7514,Nc1ccc(O)cc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)",pKaH1,2.72,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7514,Nc1ccc(O)cc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)",pKa1,5.37,25,"I=0.1, C=9x10-4M ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7515,O=C(O)c1ccccc1NCCO,"InChI=1S/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)",pKaH1,2.05,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,"2-Aminobenzoic acid, N-(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7515,O=C(O)c1ccccc1NCCO,"InChI=1S/C9H11NO3/c11-6-5-10-8-4-2-1-3-7(8)9(12)13/h1-4,10-11H,5-6H2,(H,12,13)",pKa1,4.87,22,C=0.002-0.005M; I=0.1(KCl),E3bg,Uncertain,U2,,,"2-Aminobenzoic acid, N-(2-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7516,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.06,25,"I=0.1, C=3x10-4M. ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7516,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.88,25,"I=0.1, C=3x10-4M. ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7517,COc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.37,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7517,COc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.57,25,"I=0.1, C=4x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7518,CNc1ccccc1C(=O)O,"InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKaH1,2,2,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7518,CNc1ccccc1C(=O)O,"InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",pKa1,5.34,2,"C=0.002-0.005M, I=0.1(KCl)",E3bg,Uncertain,U2,,,"2-Aminobenzoic acid, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7520,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.35,25,"I=0.1, C=7x10-4M, ""mixed"" constants",O5,Uncertain,L11,,,"2-Aminobenzoic-acid, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7520,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.07,25,"I=0.1, C=7x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic-acid, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,A,25 (assumed), +perrin_supp7521,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.48,25,"I=0.1, C=4x10-4m, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7521,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.13,25,"I=0.1, C=4x10-4m, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7522,Nc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)",pKaH1,0.65,25,"C=4x10-4M, ""mixed"" constants",O6,Uncertain,L11,,,"2-Aminobenzoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7522,Nc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)",pKa1,3.7,25,I=0.1,O5,Uncertain,L11,,,"2-Aminobenzoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7523,Nc1ccc(Oc2ccccc2)cc1C(=O)O,"InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)",pKaH1,2.34,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O5,Uncertain,L11,,,"2-Aminobenzoic acid, 5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7523,Nc1ccc(Oc2ccccc2)cc1C(=O)O,"InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)",pKa1,4.88,25,"I=0.1, C=5x10-4M, ""mixed"" constants",O5,Approximate,L11,,,"2-Aminobenzoic acid, 5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,25 (assumed), +perrin_supp7524,COC(=O)c1ccccc1N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",pKaH1,2.32,25,C=0.002-0.04M,E3bg,Approximate,C19,,,2-Aminobenzoic-acid methyl ester,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7524,COC(=O)c1ccccc1N,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",pKaH1,2.36,25,Entropy titration technique,E3bg,Approximate,C19,,,2-Aminobenzoic-acid methyl ester,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.07,25,Entropy titration technique,,Approximate,C19,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.07,25,C=0.002-0.04M,E3bg,Approximate,C19,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.79,25,C=0.002-0.04M,E3bg,Approximate,C19,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.9,20,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.75,30,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.675,40,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.6,50,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7525,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.7,60,Insufficient details,E3bg,Uncertain,S6,,,3-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7526,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.58,25,Entropy titration technique,,Approximate,C19,,,3-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7526,COC(=O)c1cccc(N)c1,"InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3",pKaH1,3.61,25,C=0.002-0.04M,E3bg,Approximate,C19,,,3-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.43,25,C=0.002-0.04M,E3bg,Approximate,C19,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.41,25,Entropy titration technique,E3bg,Approximate,C19,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.4,,Insufficient details,O,Uncertain,W14,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.222,50,"(m) I=0.1(KCl), C=0.005M",E3bg,Approximate,L34,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.672,50,"(m) I=0.1(KCl), C=0.005M",E3bg,Approximate,L34,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.95,20,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.9,30,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.95,40,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.1,50,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7527,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,5.25,60,Insufficient details,E3bg,Uncertain,S6,,,4-Aminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7528,Nc1ccc(C(=O)O)c(Br)c1,"InChI=1S/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.45,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7528,Nc1ccc(C(=O)O)c(Br)c1,"InChI=1S/C7H6BrNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,3.853,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7529,Nc1ccc(C(=O)O)cc1Br,"InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)",pKaH1,0.209,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7529,Nc1ccc(C(=O)O)cc1Br,"InChI=1S/C7H6BrNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)",pKa1,4.316,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7530,Nc1ccc(C(=O)O)c(Cl)c1,"InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.426,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7530,Nc1ccc(C(=O)O)c(Cl)c1,"InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,3.927,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7531,Nc1cc(Br)c(C(=O)O)c(Br)c1,"InChI=1S/C7H5Br2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)",pKaH1,0.928,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7531,Nc1cc(Br)c(C(=O)O)c(Br)c1,"InChI=1S/C7H5Br2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)",pKa1,2.75,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dibromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7532,Nc1cc(Cl)c(C(=O)O)c(Cl)c1,"InChI=1S/C7H5Cl2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)",pKaH1,0.764,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7532,Nc1cc(Cl)c(C(=O)O)c(Cl)c1,"InChI=1S/C7H5Cl2NO2/c8-4-1-3(10)2-5(9)6(4)7(11)12/h1-2H,10H2,(H,11,12)",pKa1,2.759,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7533,CCc1cc(N)cc(CC)c1C(=O)O,"InChI=1S/C11H15NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14)",pKaH1,2.579,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoio acid, 2,6-diethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7533,CCc1cc(N)cc(CC)c1C(=O)O,"InChI=1S/C11H15NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14)",pKa1,4.756,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoio acid, 2,6-diethyl-",['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7534,Cc1cc(N)cc(C)c1C(=O)O,"InChI=1S/C9H11NO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)",pKaH1,2.488,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7534,Cc1cc(N)cc(C)c1C(=O)O,"InChI=1S/C9H11NO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)",pKa1,4.699,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7535,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,1.684,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7535,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.625,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7536,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,1.801,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7536,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.098,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7537,Cc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.497,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7537,Cc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.813,50,"(m) I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7538,Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)",pKaH1,0.527,50,"(m) I=0.1 (KCl), C=1-4x10-3M",O5,Approximate,L34,,,"4-Aminobenzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7538,Nc1ccc(C(=O)O)c([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)",pKa1,3.217,50,"I=0.1 (KCl), C=0.005M",E3bg,Approximate,L34,,,"4-Aminobenzoic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7539,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.5,25,C=0.002-0.04M,E3bg,Approximate,C19,,,4-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7539,COC(=O)c1ccc(N)cc1,"InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3",pKaH1,2.45,25,Entropy titration technique,E3bg,Approximate,C19,,,4-Aminobenzoic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7540,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,10.66,20,I=0.5 (KNO.2 3),E3b,Uncertain,A30,,,4-Amino-n-butanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7541,NCC#CC(=O)O,"InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)",pKaH1,1.8,20,C=0.01M,E3bg,Approximate,J7,,,4-Aminobut-2-ynoic-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7541,NCC#CC(=O)O,"InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)",pKa1,8.34,20,C=0.01M,E3bg,Approximate,J7,,,4-Aminobut-2-ynoic-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.852,25,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.543,37,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.253,50,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.39,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.97,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.42,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.73,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.46,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.33,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7542,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.62,15,C=0.01M,E3bg,Approximate,P17,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7543,CCC(C)(N)C(=O)O,"InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)",pKaH1,9.98,30,"I=0.15 5(KCl), , C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"DL-2-Aminobutyric acid, 2-methyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7544,CCC(N)C(=O)OC,"InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3",pKaH1,7.64,25,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7544,CCC(N)C(=O)OC,"InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3",pKaH1,7.327,37,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7544,CCC(N)C(=O)OC,"InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3",pKaH1,6.989,50,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,2-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,3.5,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,10.44,15,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,3.55,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,10.19,25,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,3.55,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7545,CC(N)CC(=O)O,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.8,40,"I=0.2(KCl), C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7546,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.565,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7546,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.244,37,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7546,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,9.9,50,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7547,COC(=O)CCCN,"InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",pKaH1,9.839,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7547,COC(=O)CCCN,"InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",pKaH1,9.461,37,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7547,COC(=O)CCCN,"InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3",pKaH1,9.091,50,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,4-Amino-n-butyric acid methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKaH1,2.59,20,"I=0.1(KCl); =0.02M, concentration constants",E3bg,Approximate,I4,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKa1,10.46,20,"I=0.1(KCl); =0.02M, concentration constants",E3bg,Approximate,I4,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKaH1,2.67,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants, from pH at half-neutralization",E3bg,Uncertain,M24,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKa1,9.78,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants, from pH at half-neutralization",E3bg,Uncertain,M24,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7548,NC1(C(=O)O)CCCCCC1,"InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)",pKa1,10.06,30,"I=0.15 (KCl); C=0.005M; ""mixed"" constant",E3bg,Approximate,F18,,,1-Aminocycloheptanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7549,NC1(C(=O)O)CCCCC1,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",pKaH1,2.41,20,I=0.1 (KCl); C=0.02M ; concentration constants,E3bg,Approximate,I4,, For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7549,NC1(C(=O)O)CCCCC1,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",pKa1,10.13,20,I=0.1 (KCl); C=0.02M ; concentration constants,E3bg,Approximate,I4,, For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7549,NC1(C(=O)O)CCCCC1,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",pKaH1,2.27,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,, For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7549,NC1(C(=O)O)CCCCC1,"InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)",pKa1,9.85,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,, For pK values of substituted aminocyclohexanecarboxylic acids see ref. M24,1-Aminocyclohexanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7550,NC1(C(=O)O)CCCC1,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",pKaH1,2.4,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7550,NC1(C(=O)O)CCCC1,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",pKa1,10.31,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7550,NC1(C(=O)O)CCCC1,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",pKaH1,2.54,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7550,NC1(C(=O)O)CCCC1,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",pKa1,10.33,20,"I=0.1(NaCl); C=0.01M; ""mixed"" constants from pH at half-neutralisation",E3bg,Uncertain,M24,,,1-Aminocyclopentanecarboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,"InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)",pKaH1(erythro),3.7,20,"C=10-4M, I=0.1(KCl), erythro form",E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,"InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)",pKaH2(erythro),8.68,20,"C=10-4M, I=0.1(KCl), erythro form",E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,"InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)",pKaH1(threo),3.6,20,threo form,E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7551,NC(c1ccccc1)C(C(=O)O)c1ccccc1,"InChI=1S/C15H15NO2/c16-14(12-9-5-2-6-10-12)13(15(17)18)11-7-3-1-4-8-11/h1-10,13-14H,16H2,(H,17,18)",pKaH2(threo),8.68,20,threo form,E,,G5,,,"3-Amino-2,3-diphenylpropanoic acid","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,11.23,5,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.92,15,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.638,25,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.379,35,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7552,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.137,45,(m) I=0.01 to 0.09,"E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl phosphate,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,9.7638,5,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,9.4628,15,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,9.1821,25,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,8.9201,35,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7553,NCCOS(=O)(=O)[O-],"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)/p-1",pKaH1,8.6768,45,"(m), I=0.01 to 0.09","E1ch, R4",Reliable,D1,Thermodynamic quantities are derived from the results,,2-Aminoethyl sulphate,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7554,NCCS(=O)CCC(=O)O,"InChI=1S/C5H11NO3S/c6-2-4-10(9)3-1-5(7)8/h1-4,6H2,(H,7,8)",pKaH2,8.21,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphinylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7555,NCCS(=O)(=O)CCC(=O)O,"InChI=1S/C5H11NO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4,6H2,(H,7,8)",pKaH2,7.94,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylsulphonylpropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7556,NCCSCCC(=O)O,"InChI=1S/C5H11NO2S/c6-2-4-9-3-1-5(7)8/h1-4,6H2,(H,7,8)",pKaH2,9.54,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,3-Aminoethylthiopropionic acid,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,10.96,21,C=0.01M,E3bg,Approximate,P17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,10.62,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,10.5,20,"I=0.1(KNO3).""mixed"" constant",E3bg,Approximate,H31,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7557,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKaH1,11.04,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,6-Aminohexanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7558,N#CCCNCCCCCC(=O)O,"InChI=1S/C9H16N2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11H,1-5,7-8H2,(H,12,13)",pKaH1,8.15,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"6-Aminohexanoic acid, N-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7559,CC(C#N)CNCCCCCC(=O)O,"InChI=1S/C10H18N2O2/c1-9(7-11)8-12-6-4-2-3-5-10(13)14/h9,12H,2-6,8H2,1H3,(H,13,14)",pKaH1,8.25,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"6-Aminohexanoic acid, N-2-cyanopropyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7560,CS(=O)(=O)CCNCCCCCC(=O)O,"InChI=1S/C9H19NO4S/c1-15(13,14)8-7-10-6-4-2-3-5-9(11)12/h10H,2-8H2,1H3,(H,11,12)",pKaH1,7.8,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"6-Aminohexanoic acid, N-methylsulphonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7561,CC(C)(N)C(O)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)",pKaH1,2.4,,,,,K6,,,β-Amino-α-hydroxyisovaleric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7561,CC(C)(N)C(O)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)",pKa1,10.05,,,,,K6,,,β-Amino-α-hydroxyisovaleric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.02,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.35,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.25,20,I=0.1(KCl); C=0.02M; concentration constants,E3bg,Approximate,I4,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.38,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.1,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.35,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7562,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.08,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,2-Aminoisobutyric-acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.9802,0,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.9043,5,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.8321,10,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.7626,15,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.6961,20,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.6323,25,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.5725,30,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.5137,35,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.4581,40,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.4042,45,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7563,Cc1ccc(S(=O)(=O)O)cc1N,"InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.3536,50,"(m), I=0.01 to 0.10",E1b,Reliable,C28,Thermodynamic quantities are derived from the results,,3-Amino-4-methylbenzenesulphonic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKa1,3.4361,0,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.3705,5,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.3059,10,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.2443,15,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.1854,20,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.1264,25,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.0708,30,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,3.0198,35,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,2.973,40,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,2.9256,45,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7564,Cc1cc(S(=O)(=O)O)ccc1N,"InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)",pKaH1,2.8821,50,I=0.01 to 0.10,E1b,Reliable,M22,Thermodynamic quantities are derived from the results,,4-Amino-3-methylbenzenesulphonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7565,NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O,"InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)",pKaH1,1.88,25,C=0.02M,E,,P22,,,α-Amino-β-(pentafluorophenyl)propionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7565,NC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O,"InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)",pKa1,8.47,25,C=0.02M,E,,P22,,,α-Amino-β-(pentafluorophenyl)propionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7566,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,10.94,21.5,C=0.01M,E3bg,Approximate,P17,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7566,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,10.91,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,5-Amino-n-pentanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.65,0,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,11.05,0,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.583,15,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.582,15,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.551,25,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.295,25,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.53,35,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.029,35,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.517,45,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.78,45,(m) I=0.004-0.005(1) 0.004-0.009 (K2),E1b,Approximate,B64,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.333,25,corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.016,37,corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.694,50,corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.06,30,"I=0.15, C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.39,20,I=0.5(KNO3),E3bh,Uncertain,A30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.68,15,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.44,15,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.66,25,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.16,25,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKaH1,3.65,40,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,9.8,40,"I=0.2(KCl) C=0.005M, concentration constants",E3bg,Approximate,S30,,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7567,NCCC(=O)O,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",pKa1,10.06,30,"C=0.005M, I=0.3(KCl), ""mixed' constant",E3bg,Uncertain,F16,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7568,N#CCCNCCC(=O)O,"InChI=1S/C6H10N2O2/c7-3-1-4-8-5-2-6(9)10/h8H,1-2,4-5H2,(H,9,10)",pKaH1,7.85,30,"I=0.15, C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"3-Aminopropionic-acid, N-cyanoethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7570,O=C(O)CCNCCO,"InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)",pKaH1,3.4,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,U3,,,"3-Aminopropionic acid, N-(β-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7570,O=C(O)CCNCCO,"InChI=1S/C5H11NO3/c7-4-3-6-2-1-5(8)9/h6-7H,1-4H2,(H,8,9)",pKa1,9.72,20,"I=0.1(KCl), ""mixed"" constants",E3bg,Approximate,U3,,,"3-Aminopropionic acid, N-(β-hydroxyethyl)-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7571,COC(=O)CCN,"InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3",pKaH1,9.17,25,corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7571,COC(=O)CCN,"InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3",pKaH1,8.804,37,corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7571,COC(=O)CCN,"InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3",pKaH1,8.454,50,corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,3-Aminopropionic acid methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7572,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKaH1,2.02,not_stated,I=0.1,E3bg,Uncertain,T27,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7572,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.73,not_stated,I=0.1,E3bg,Uncertain,T27,,,4-Aminosalicylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7573,NOCC(=O)O,"InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.87,23,C=0.05M,E3bg,Uncertain,B62,,,Aminoxyacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,23+2, +perrin_supp7573,NOCC(=O)O,"InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)",pKa1,4.67,23,C=0.05M,E3bg,Uncertain,B62,,,Aminoxyacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,23+2, +perrin_supp7573,NOCC(=O)O,"InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,4.15,not_stated,C=0.005M,E3bg,Uncertain,T11,,,Aminoxyacetic acid,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7574,CCC(ON)C(=O)O,"InChI=1S/C4H9NO3/c1-2-3(8-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,4.47,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxy-n-butyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7575,CC(CC(=O)O)ON,"InChI=1S/C4H9NO3/c1-3(8-5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,3.83,23,C=0.05M,E3bg,Uncertain,B62,,,3-Aminoxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+2, +perrin_supp7575,CC(CC(=O)O)ON,"InChI=1S/C4H9NO3/c1-3(8-5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,5.23,23,C=0.05M,E3bg,Uncertain,B62,,,3-Aminoxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+2, +perrin_supp7576,CCCCC(ON)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4-5(10-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",pKaH1,4.43,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxyhexanoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7577,CC(C)CC(ON)C(=O)O,"InChI=1S/C6H13NO3/c1-4(2)3-5(10-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",pKaH1,4.62,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxyisocaproic acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7578,CC(C)C(ON)C(=O)O,"InChI=1S/C5H11NO3/c1-3(2)4(9-6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)",pKaH1,4.55,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxyisovaleric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7579,NOC(C(=O)O)c1ccccc1,"InChI=1S/C8H9NO3/c9-12-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)",pKaH1,4.03,not_stated,C=0.005M,E3bg,Uncertain,T11,,,α-Aminoxyphenylacetic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7581,CC(ON)C(=O)O,"InChI=1S/C3H7NO3/c1-2(7-4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,4.72,not_stated,C=0.005M,E3bg,Uncertain,T11,,,2-Aminoxypropionic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7582,NC(N)=NCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",pKaH1,9.11,10,C=0.01M,E3bg,Approximate,P17,,,L-Arginine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7583,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.72,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7583,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKaH1,2.14,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R13,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7583,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,8.72,25,"I=0.1(KNO3), ""mixed"" constants",E3bg,Approximate,R13,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7583,NC(=O)C[C@H](N)C(=O)O,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",pKa1,9.13,15,C=0.01M,E3bg,Approximate,P17,,,Asparagine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7584,N#CCCN[C@@H](CC(N)=O)C(=O)O,"InChI=1S/C7H11N3O3/c8-2-1-3-10-5(7(12)13)4-6(9)11/h5,10H,1,3-4H2,(H2,9,11)(H,12,13)/t5-/m0/s1",pKaH1,6.46,30,"I=0.15(KCl), C=0.005M “mixed” constant",E3bg,Approximate,F18,,,"asparagine, α-N-cyanoethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7587,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKaH1,2.06,30,"I=0.1(KCl), C=0.005, ""mixed"" constants",E3bg,Uncertain,S34,,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7587,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa1,3.34,30,"I=0.1(KCl), C=0.005, ""mixed"" constants",E3bg,Uncertain,S34,,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7587,O=C(O)C[C@H](NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1",pKa2,9.07,30,"I=0.1(KCl), C=0.005, ""mixed"" constants",E3bg,Approximate,S34,,,"aspartic acid, N-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,30 (assumed), +perrin_supp7589,COC(=O)C[C@H](N)C(=O)O,"InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1",pKaH1,8.62,25,I=0.16(KNO3). f=0.75,E3bg,Approximate,C27,,,Aspartic acid β-methyl ester,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7590,Br.NCCSC[C@H](NC(=O)c1ccccc1)C(N)=O,"InChI=1S/C12H17N3O2S.BrH/c13-6-7-18-8-10(11(14)16)15-12(17)9-4-2-1-3-5-9;/h1-5,10H,6-8,13H2,(H2,14,16)(H,15,17);1H/t10-;/m0./s1",pKaH1,9.4,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Benzoyl-S-2-aminoethyl-L-cysteinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7591,Br.NCCCC[C@H](NC(=O)c1ccccc1)C(N)=O,"InChI=1S/C13H19N3O2.BrH/c14-9-5-4-8-11(12(15)17)16-13(18)10-6-2-1-3-7-10;/h1-3,6-7,11H,4-5,8-9,14H2,(H2,15,17)(H,16,18);1H/t11-;/m0./s1",pKaH1,10.3,30,insufficient details,E3bg,Uncertain,W3a,,,N(α)-Benzoyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7592,O=S(=O)(O)CCN(CCO)CCO,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",pKaH1,7.5,0,"C=0.1M, ""mixed constant",E3bg,Approximate,G21,,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7592,O=S(=O)(O)CCN(CCO)CCO,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",pKaH1,7.17,20,"C=0.1M, ""mixed constant",E3bg,Approximate,G21,,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7592,O=S(=O)(O)CCN(CCO)CCO,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",pKaH1,6.9,37,"C=0.1M, ""mixed constant",E3bg,Approximate,G21,,,"N,N-Bis(2-hydroxyethyl)2-aminoethane, sulphonic acid-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7593,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKaH1,9.69,20,C=0.01M,E3bg,Approximate,P17,,,L-Citrulline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.5,10,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.74,10,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.5,25,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.43,25,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.46,40,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.29,40,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKaH1,4.44,50,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7594,N[C@@H]1CONC1=O,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",pKa1,7.2,50,C=0.01M; I=0-0.2,E3bg,Approximate,N20,,,Cycloserine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7596,CC(=O)NCCSC[C@H](N)C(=O)O,"InChI=1S/C7H14N2O3S/c1-5(10)9-2-3-13-4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH2,8.65,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7597,CC(=O)NCCS(=O)(=O)C[C@H](N)C(=O)O,"InChI=1S/C7H14N2O5S/c1-5(10)9-2-3-15(13,14)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH2,7.44,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-S-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7598,CC(=O)NCCS(=O)C[C@H](N)C(=O)O,"InChI=1S/C7H14N2O4S/c1-5(10)9-2-3-14(13)4-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-,14?/m0/s1",pKaH2,7.57,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-acetamidoethyl)-S-oxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.22,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,9.52,20,"I=0.1(KNO3), “mixed” constants",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.37,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7600,NCCSC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,9.83,20,"I=0.1(KNO3), “mixed” constants",,,E13,,,"L-Cysteine, S-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7603,CCOC(=O)CCSC[C@H](N)C(=O)O,"InChI=1S/C8H15NO4S/c1-2-13-7(10)3-4-14-5-6(9)8(11)12/h6H,2-5,9H2,1H3,(H,11,12)/t6-/m0/s1",pKaH1,8.65,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-carbethoxyethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7604,N[C@@H](CSCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH3,8.95,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7605,N[C@@H](CS(=O)(=O)CC(=O)O)C(=O)O,"InChI=1S/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH3,7.68,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-, S-dioxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7606,N[C@@H](CS(=O)CC(=O)O)C(=O)O,"InChI=1S/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-,12?/m0/s1",pKaH3,7.9,20,"I=0.1(KNO3), ""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-carboxymethyl-, S-oxide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7607,N#CCCSC[C@H](N)C(=O)O,"InChI=1S/C6H10N2O2S/c7-2-1-3-11-4-5(8)6(9)10/h5H,1,3-4,8H2,(H,9,10)/t5-/m0/s1",pKaH1,8.6,30,"C=0.005M, I=0.3(KCl), ""mixed"" constant",E3bg,Uncertain,F16,,,"cysteine, S-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,8.01,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material",E3bg,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.58,30,"I=0.1 (KCl), ""mixed"" constants, 96% pure material",E3bg,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7608,NCC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.46,30,From reaction with chloroacetamide,KIN,Uncertain,L23,,,"L-Cysteine, glycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7609,N[C@@H](CSCCO)C(=O)O,"InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1",pKaH2,8.64,20,"I=0.1(KNO3).""mixed"" constant",E3bg,Approximate,H31,,,"L-Cysteine, S-(2-hydroxyethyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7610,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKaH1,8.73,25,"I=0.1(KNO3), , concentration constant",E3bg,Approximate,L12,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7610,CSC[C@H](N)C(=O)O,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",pKaH1,8.97,25,"I=0.004-1.0, extrapolation against I^(1/2)",E3bg,Approximate,W25,,,"L-Cysteine, S-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,9.06,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH2,6.65,25,I=0.16(KNO3) f =0.75,E3bg,Approximate,C27,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH1,9.05,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7611,CCOC(=O)[C@@H](N)CS,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",pKaH2,6.53,30,"C=0.005M, I=03(KCl) ""mixed"" constants",E3bg,Uncertain,F16,,,Cysteine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7612,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.65,25,Corrected from I=0.1(KCl); f=0.772,E3bg,Approximate,H27,,,Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7612,COC(=O)[C@@H](N)CS,"InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1",pKa1,9.04,25,Corrected from I=0.1(KCl); f=0.772,E3bg,Approximate,H27,,,Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7613,COC(=O)[C@@H](N)CSC,"InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,6.7,25,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7613,COC(=O)[C@@H](N)CSC,"InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,6.39,37,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7613,COC(=O)[C@@H](N)CSC,"InChI=1S/C5H11NO2S/c1-8-5(7)4(6)3-9-2/h4H,3,6H2,1-2H3/t4-/m0/s1",pKaH1,6.07,50,Corrected from I=0.1(KCl) ; f=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,S-methyl Cysteine methyl ester,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7614,NCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKaH2,1.87,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7614,NCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKaH1,8.31,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7614,NCC[C@H](N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",pKa1,10.25,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7615,COC(=O)C(N)CCN,"InChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3",pKaH1,8.74,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7615,COC(=O)C(N)CCN,"InChI=1S/C5H12N2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3,6-7H2,1H3",pKaH2,6.23,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,4-Diaminobutyric acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7616,NC[C@H](N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",pKaH2,1.59,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7616,NC[C@H](N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",pKaH1,6.76,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7616,NC[C@H](N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1",pKa1,9.34,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7617,COC(=O)C(N)CN,"InChI=1S/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3",pKaH1,8.33,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7617,COC(=O)C(N)CN,"InChI=1S/C4H10N2O2/c1-8-4(7)3(6)2-5/h3H,2,5-6H2,1H3",pKaH2,4.86,25,"C=0.01-0.001M, I=0.1(KCl), f[H+]=0.782, concentration constants",E3bg,Approximate,S10,,,"2,3-Diaminopropionic acid methyl ester","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7619,CCSCCC(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",pKaH1,9.02,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L12,,,DL-Ethionine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7620,CCNc1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)",pKaH1,1.85,22,C=0.002-0.005M; I=0.1 (KCl),E3bg,Uncertain,U2,,,2-Ethylaminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7620,CCNc1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-2-10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)",pKa1,5.75,22,C=0.002-0.005M; I=0.1 (KCl),E3bg,Uncertain,U2,,,2-Ethylaminobenzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7623,NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C13H19N5O6/c14-4-10(19)17-9(3-7-5-15-6-16-7)12(22)18-8(13(23)24)1-2-11(20)21/h5-6,8-9H,1-4,14H2,(H,15,16)(H,17,19)(H,18,22)(H,20,21)(H,23,24)/t8-,9-/m0/s1",pKaH3,6.65,25,"C=0.01-0.001M, I=0.1(KCl), concentration constant",E3bg,Approximate,S13,,,"L-Glutamic acid, glycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1",pKaH1,2.94,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1",pKa1,4.34,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7627,N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1",pKa2,7.42,25,"I=0.15(KCl), C=0.002M, concentration constants",E3bg,Approximate,F13,,,"L-Glutamic acid, L-seryl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7628,COC(=O)CC[C@H](N)C(=O)OC,"InChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/t5-/m0/s1",pKaH1,7.03,25,Corrected from I=0.1(KCl) ; f+=0.772,E3bg,Approximate,H26,,,Glutamic acid dimethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7630,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.17,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R13,,,Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7630,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.01,25,"I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,R13,,,Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7630,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKaH1,9.34,15,C=0.01M,E3bg,Approximate,P17,,,Glutamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7632,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,"InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)20-10(2-9-3-15-7-19-9)14(26)18-6-13(24)25/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,26)(H,20,23)(H,24,25)/t10-/m0/s1",pKaH1,3.29,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,B105,,,"glycine, acetylglycylglycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7632,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,"InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)20-10(2-9-3-15-7-19-9)14(26)18-6-13(24)25/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,26)(H,20,23)(H,24,25)/t10-/m0/s1",pKa1,6.9,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,B105,,,"glycine, acetylglycylglycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7633,C[C@H](NCc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C12H16N2O3/c1-9(12(17)14-8-11(15)16)13-7-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,14,17)(H,15,16)/t9-/m0/s1",pKaH1,3.28,25,"I=0.12(NaCl), , ""mixed"" constants",E,Approximate,S4,,,"glycine, N-benzylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7633,C[C@H](NCc1ccccc1)C(=O)NCC(=O)O,"InChI=1S/C12H16N2O3/c1-9(12(17)14-8-11(15)16)13-7-10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3,(H,14,17)(H,15,16)/t9-/m0/s1",pKa1,7.05,25,"I=0.12(NaCl), , ""mixed"" constants",E,Approximate,S4,,,"glycine, N-benzylalanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.753,0,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.6632,5,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.5777,10,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.4924,15,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.4133,20,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.3327,25,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.256,30,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.1819,35,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.1134,40,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.0421,45,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,7.9795,50,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,7.9097,55,I=0.01 to 0.10,E1a,Reliable,D3,Thermodynamic quantities are derived from the results,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,1.81,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.27,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.7,0,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.35,20,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7634,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa1,8.2,37,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,"glycine, N,N-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7635,COCCN(CCOC)CC(=O)O,"InChI=1S/C8H17NO4/c1-12-5-3-9(4-6-13-2)7-8(10)11/h3-7H2,1-2H3,(H,10,11)",pKaH1,1.89,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-methoxyethyl) -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7635,COCCN(CCOC)CC(=O)O,"InChI=1S/C8H17NO4/c1-12-5-3-9(4-6-13-2)7-8(10)11/h3-7H2,1-2H3,(H,10,11)",pKa1,8.3,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-bis(2-methoxyethyl) -","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7636,O=C(O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C18H21N5O6/c24-15(8-21-18(28)29-10-12-4-2-1-3-5-12)23-14(6-13-7-19-11-22-13)17(27)20-9-16(25)26/h1-5,7,11,14H,6,8-10H2,(H,19,22)(H,20,27)(H,21,28)(H,23,24)(H,25,26)/t14-/m0/s1",pKaH1,6.7,25,I=0.1(KCl),E3bg,Uncertain,K33,,,"glycine, N-carbobenzoxyglycyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7638,CN(CC(=O)O)C1CCCCC1,"InChI=1S/C9H17NO2/c1-10(7-9(11)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12)",pKaH1,1.96,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7638,CN(CC(=O)O)C1CCCCC1,"InChI=1S/C9H17NO2/c1-10(7-9(11)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,11,12)",pKa1,10.71,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N-cyclohexyl-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7639,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKaH1,1.97,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7639,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKa1,10.51,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7639,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKaH1,2.04,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7639,CCN(CC)CC(=O)O,"InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)",pKa1,10.47,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-diethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7640,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKaH1,2.06,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7640,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.88,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7640,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKaH1,2.08,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7640,CN(C)CC(=O)O,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",pKa1,9.8,25,"I=0.1(KCl), ""mixed"" constants",E3bh,Approximate,I5,,,"glycine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7641,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH2,8.04,30,"I=0.15 (KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,, Other measurements: K19,"glycine, glycyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7642,NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1",pKaH1,7.82,30,"I=0.1 (KCl), , ""mixed"" constants",E3bg,Uncertain,L23,,,"glycine, glycyl-L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7642,NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4S/c8-1-5(11)10-4(3-15)7(14)9-2-6(12)13/h4,15H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1",pKa1,9.04,30,"I=0.1 (KCl), , ""mixed"" constants",E3bg,Uncertain,L23,,,"glycine, glycyl-L-cysteinyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7643,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.3,25,"I=0.16, concentration constants",E3bg,Approximate,K26,, Other measurements: K19,"glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7643,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.96,25,"I=0.16, concentration constants",E3bg,Approximate,K26,, Other measurements: K19,"glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7643,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.79,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,, Other measurements: K19,"glycine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7644,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.25,25,"I=0.16, concentration constants",E3bg,Approximate,K26,, Other measurements: K19,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7644,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.98,25,"I=0.16, concentration constants",E3bg,Approximate,K26,, Other measurements: K19,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7644,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.63,30,"I=0.15(KCl), C=0.005M, ""mixed"" constants",E3bg,Approximate,F18,, Other measurements: K19,"glycine, glycylglycylglycyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7646,N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,"InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1",pKa1,5.96,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"glycine, L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7646,N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O,"InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1",pKa2,7.82,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"glycine, L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7649,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,8.8,0,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,Glycine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7649,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,8.2,20,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,Glycine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7649,NCC(N)=O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",pKaH1,7.7,37,"C=0.1M, ""mixed"" constant",E3bg,Uncertain,G21,,,Glycine amide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7650,NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1,"InChI=1S/C21H26N6O5/c22-18(28)11-24-19(29)16(9-15-10-23-13-25-15)26-20(30)17-7-4-8-27(17)21(31)32-12-14-5-2-1-3-6-14/h1-3,5-6,10,13,16-17H,4,7-9,11-12H2,(H2,22,28)(H,23,25)(H,24,29)(H,26,30)/t16-,17-/m0/s1",pKaH1,6.42,25,"C=0.05M, as nitrate, I=0.11(NaNO3), ""mixed"" constant",E3bg,Approximate,K25,,,"glycine, amide, carbobenzoxy-L-prolyl-L-histidyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.69,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.4,37,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.09,50,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,8.38,0,"Concentration constant, average for I=0.01, 0.10(KBr)",E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.72,25,"Average for results at I=0.05, 0.075, 0.10",E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.41,35.5,I=0.1,E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.25,41.95,I=0.1,E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.1,49.45,I=0.1,E3bg,Approximate,W21,,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.84,20,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.75,25,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.65,30,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.56,35,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.48,40,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7651,CCOC(=O)CN,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",pKaH1,7.38,45,Titration of hydrochloride,E3bg,Approximate,C29,Thermodynamic quantities are derived from the results,ther measurements: C26,Glycine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7653,CCOC(=O)CN(CC)CC,"InChI=1S/C8H17NO2/c1-4-9(5-2)7-8(10)11-6-3/h4-7H2,1-3H3",pKaH1,7.82,25,C=0.02M,E3bg,Approximate,R9,,,"glycine, ethyl ester, N,N-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7654,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.66,25,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7654,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7.33,37,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7654,COC(=O)CN,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",pKaH1,7,50,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Glycine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7656,CCOC(=O)CNC(=O)CN,"InChI=1S/C6H12N2O3/c1-2-11-6(10)4-8-5(9)3-7/h2-4,7H2,1H3,(H,8,9)",pKaH1,7.76,25,Corrected from I=0.1(KCl); f+=0.772,E3bg,Approximate,H25,,,"glycine, glycyl-, ethyl ester-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7657,N=C(N)NOCC(=O)O,"InChI=1S/C3H7N3O3/c4-3(5)6-9-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",pKaH1,2.68,23,C=0.05M,E3bg,Uncertain,B62,,,Guanidinyloxyacetic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+2, +perrin_supp7657,N=C(N)NOCC(=O)O,"InChI=1S/C3H7N3O3/c4-3(5)6-9-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",pKa1,7.51,23,C=0.05M,E3bg,Uncertain,B62,,,Guanidinyloxyacetic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+2, +perrin_supp7658,N=C(N)NOCCCC(=O)O,"InChI=1S/C5H11N3O3/c6-5(7)8-11-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",pKaH1,4.07,23,C=0.05M,E3bg,Uncertain,B62,,,γ-Guanidinyloxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+2, +perrin_supp7658,N=C(N)NOCCCC(=O)O,"InChI=1S/C5H11N3O3/c6-5(7)8-11-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)",pKa1,7.59,23,C=0.05M,E3bg,Uncertain,B62,,,γ-Guanidinyloxybutyric acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,23+2, +perrin_supp7660,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)/t9-/m0/s1",pKaH1,3.08,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,B105,,,"L-Histidine, acetylglycylglycyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7660,CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)/t9-/m0/s1",pKa1,7.18,25,"I=0.16, ""mixed"" constants",E3bg,Approximate,B105,,,"L-Histidine, acetylglycylglycyl-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7664,N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,"InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1",pKaH2,1.96,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7664,N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,"InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1",pKaH1,5.36,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7664,N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O,"InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1",pKa1,9.3,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,"histidine, 1-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7665,O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C17H20N4O5/c22-15(21-14(16(23)24)8-13-9-18-11-20-13)6-7-19-17(25)26-10-12-4-2-1-3-5-12/h1-5,9,11,14H,6-8,10H2,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1",pKaH1,2.69,25,I=0.02-0.1(KCl),E3bg,Approximate,P40,,,"L-Histidine, N-benzyloxycarbonyl-β-alanyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7665,O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O,"InChI=1S/C17H20N4O5/c22-15(21-14(16(23)24)8-13-9-18-11-20-13)6-7-19-17(25)26-10-12-4-2-1-3-5-12/h1-5,9,11,14H,6-8,10H2,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1",pKa1,6.964,25,I=0.02-0.1(KCl),E3bg,Approximate,P40,,,"L-Histidine, N-benzyloxycarbonyl-β-alanyl-",['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7672,NC(=O)C(N)Cc1c[nH]cn1,"InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)",pKaH1,7.53,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"DL-Histidine, amide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7673,NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1,"InChI=1S/C13H16N4O/c14-12(13(15)18)6-11-8-17(9-16-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H2,15,18)/t12-/m0/s1",pKaH1,7.63,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,"histidine, 1-benzyl- amide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7673,NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1,"InChI=1S/C13H16N4O/c14-12(13(15)18)6-11-8-17(9-16-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H2,15,18)/t12-/m0/s1",pKaH2,4.9,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,"histidine, 1-benzyl- amide-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7674,NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O,"InChI=1S/C10H16N6O3/c11-2-8(17)14-4-9(18)16-7(10(12)19)1-6-3-13-5-15-6/h3,5,7H,1-2,4,11H2,(H2,12,19)(H,13,15)(H,14,17)(H,16,18)/t7-/m0/s1",pKaH1,8.11,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"L-Histidine, amide, glycylglycyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7674,NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O,"InChI=1S/C10H16N6O3/c11-2-8(17)14-4-9(18)16-7(10(12)19)1-6-3-13-5-15-6/h3,5,7H,1-2,4,11H2,(H2,12,19)(H,13,15)(H,14,17)(H,16,18)/t7-/m0/s1",pKaH2,6.61,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S13,,,"L-Histidine, amide, glycylglycyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7675,NNC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1",pKaH2,5.32,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine hydrazide,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7675,NNC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1",pKaH1,7.58,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine hydrazide,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7675,NNC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C6H11N5O/c7-5(6(12)11-8)1-4-2-9-3-10-4/h2-3,5H,1,7-8H2,(H,9,10)(H,11,12)/t5-/m0/s1",pKa1,11.12,25,"C=0.01-0.001M, I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine hydrazide,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.23,25,"Corrected from I=0.1 (KCl), f+==0.772",E3bg,Approximate,H27,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.01,25,"Corrected from I=0.1 (KCl), f+==0.772",E3bg,Approximate,H27,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.82,0,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.62,0,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.32,25,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.3,25,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,6.94,45,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.12,45,Insufficient details,E3bg,Uncertain,A38,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,8.02,0,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.84,0,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.58,15,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.51,15,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.34,25,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.39,25,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.06,40,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.16,40,I=0.25 (KCl),E3bg,Uncertain,A39,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.3,25,I=0.16(KNO3). f_+ 0.75,E3bg,Approximate,C27,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.35,25,I=0.16(KNO3). f_+ 0.75,E3bg,Approximate,C27,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH1,7.6,25,"C=0.01-0.001M , I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pKaH2,5.39,25,"C=0.01-0.001M , I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7676,COC(=O)[C@@H](N)Cc1cnc[nH]1,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",pK(imino),11.1,25,"C=0.01-0.001M , I=0.1(KCl)",E3bg,Approximate,W7,,,Histidine methyl ester,['manual_inconsistent'],1,,perrin_supp,,other,25 (assumed), +perrin_supp7680,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1,"InChI=1S/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10-/m0/s1",pKaH1,6.77,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S14,,,cyclo-Histidylhistidyl,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7680,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H]1Cc1cnc[nH]1,"InChI=1S/C12H14N6O2/c19-11-9(1-7-3-13-5-15-7)17-12(20)10(18-11)2-8-4-14-6-16-8/h3-6,9-10H,1-2H2,(H,13,15)(H,14,16)(H,17,20)(H,18,19)/t9-,10-/m0/s1",pKaH2,5.61,25,"C=0.01-0.001M, I=0.1(KCl), concentration constants",E3bg,Approximate,S14,,,cyclo-Histidylhistidyl,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7683,NC(CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)",pKa1,8.7,30,"C=0.005M, I=0.3(KCl), constants",E3bg,Uncertain,F16,,,DL-Homocysteine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7683,NC(CCS)C(=O)O,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)",pKa2,10.46,30,"C=0.005M, I=0.3(KCl), constants",E3bg,Uncertain,F16,,,DL-Homocysteine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,2.84,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.46,25,"C=0.01-0.001M, I=0.1 (KCl), f_H+=0.782, concentration constants",E3bg,Approximate,S15,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,3.13,0,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.86,0,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,3.15,15,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.58,15,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,3.24,25,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.4,25,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKaH1,3.25,40,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7686,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa1,7.15,40,I=0.25(KCl),E3bg,Uncertain,A39,,,4(5)-Imidazolylacetic acid,"['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7687,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.785,25,"Corrected from I=0.1(KCl), f+=0.772",E3bg,Approximate,H25,,,Isoleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7688,CC[C@@](C)(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-,6-/m1/s1",pKaH1,2.25,,,,,K6,,,"isoleucine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7688,CC[C@@](C)(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/t4-,6-/m1/s1",pKa1,9,,,,,K6,,,"isoleucine, β-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7690,CC[C@H](C)[C@H](N)C(=O)OC,"InChI=1S/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t5-,6-/m0/s1",pKaH1,7.542,25,"Corrected from I=0.1(KCl), f=0.772",E3bg,Approximate,H25,,,Isoleucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7692,CC(C)C(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1",pKaH1(threo),2.32,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7692,CC(C)C(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1",pKaH2(threo),9.23,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7692,CC(C)C(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1",pKaH1(erythro),2.64,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20 (assumed), +perrin_supp7692,CC(C)C(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5?/m0/s1",pKaH2(erythro),9.17,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20 (assumed), +perrin_supp7693,CC(C)C(O)[C@](C)(N)C(=O)O,"InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1",pKaH1(threo),2.62,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7693,CC(C)C(O)[C@](C)(N)C(=O)O,"InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1",pKaH2(threo),9.54,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7693,CC(C)C(O)[C@](C)(N)C(=O)O,"InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1",pKaH1(erythro),2.47,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp7693,CC(C)C(O)[C@](C)(N)C(=O)O,"InChI=1S/C7H15NO3/c1-4(2)5(9)7(3,8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)/t5?,7-/m0/s1",pKaH2(erythro),9.62,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"leucine, 3-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp7695,CCOC(=O)[C@@H](N)CC(C)C,"InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1",pKaH1,7.66,25,Corrected from I=0.1(kc1); 0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7695,CCOC(=O)[C@@H](N)CC(C)C,"InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1",pKaH1,7.35,37,Corrected from I=0.1(kc1); 0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7695,CCOC(=O)[C@@H](N)CC(C)C,"InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1",pKaH1,7.06,50,Corrected from I=0.1(kc1); 0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Leucine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7696,COC(=O)[C@@H](N)CC(C)C,"InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1",pKaH1,7.62,25,"Corrected from I=0.11(KCl), f+= 0.772",E3bg,Approximate,H26,,,Leucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7696,COC(=O)[C@@H](N)CC(C)C,"InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1",pKaH1,7.63,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7a,,,Leucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7697,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1",pKaH2,6.12,25,"C=0.01-0.001M, I=0.1 (KCl)",E3bg,Approximate,W7,,,L-Leucine methyl ester L-histidyl-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7697,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1",pKaH1,7.88,25,"C=0.01-0.001M, I=0.1 (KCl)",E3bg,Approximate,W7,,,L-Leucine methyl ester L-histidyl-,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7697,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1,"InChI=1S/C13H22N4O3/c1-8(2)4-11(13(19)20-3)17-12(18)10(14)5-9-6-15-7-16-9/h6-8,10-11H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t10-,11-/m0/s1",pKa1,11.6,25,"C=0.01-0.001M, I=0.1 (KCl)",E3bg,Approximate,W7,,,L-Leucine methyl ester L-histidyl-,['manual_no_smiles'],1,,perrin_supp,,A,, +perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.06,25,"I=0.1(NaClO4), f+=0.775",E3bg,Approximate,N27,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,10.54,25,"I=0.1(NaClO4), f+=0.775",E3bg,Approximate,N27,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.03,20,C=0.01M,E3bg,Approximate,P17,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7698,NCCCC[C@H](N)C(=O)O,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKaH1,9.03,20,C=0.01M,E3bg,Approximate,H31,,,Lysine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7699,CC(=O)N[C@@H](CCCCN)C(=O)O,"InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",pKaH1,10.53,20,"I=0.1, ""mixed"" constant",E3bg,Approximate,H31,,,"lysine, α-N-acetyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7700,CC(=O)NCCCC[C@H](N)C(=O)O,"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",pKaH2,9.46,20,"I=0.1(KNO3)., ""mixed"" constant",E3bg,Approximate,H31,,,"lysine, omega-N-acetyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.13,10,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.73,10,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.125,25,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.28,25,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.125,30,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.15,30,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.12,40,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,8.92,40,I=0.05,E3bg,Approximate,P14,Thermodynamic quantities are derived from the results,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.04,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L12,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.08,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7704,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.31,18,C=0.01M,E3bg,Approximate,P17,,,Methionine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7705,CSCCC(C)(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)",pKaH1,9.45,30,"I=0.15 (KCl), constant",E3bg,Approximate,F18,,,"DL-Methionine, a-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7706,CSCC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)O,"InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",pKaH1,7.4,30,"I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,"L-Methionine, L-methionyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7707,COC(=O)[C@@H](N)CCSC,"InChI=1S/C6H13NO2S/c1-9-6(8)5(7)3-4-10-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1",pKaH1,7.09,25,Corrected from I=0.1 (KCl) ; f+= 0.772 contained traces of free acid,E3bg,Uncertain,H26,,,Methionine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7708,O=C(O)C#CCN1CCOCC1,"InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)",pKaH1,1.79,20,C=0.01M,E3bg,Approximate,J7,,,4-Morpholinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7708,O=C(O)C#CCN1CCOCC1,"InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)",pKa1,5.57,20,C=0.01M,E3bg,Approximate,J7,,,4-Morpholinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7710,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.879,25,Corrected from I=0.1(KCl); f+ - 0.772,E3bg,Approximate,H25,,,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7710,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.63,30,"DL-isomer, I=0.15(KCl), C=0.005M, ""mixed"" constant",E3bg,Approximate,F18,,,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7710,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa1,9.92,18,C=0.01M,E3bg,Approximate,P17,,,Norleucine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7712,CCCC(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1",pKaH1(threo),2.37,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7712,CCCC(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1",pKaH2(threo),9.22,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7712,CCCC(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1",pKaH1(erythro),2.37,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp7712,CCCC(O)[C@H](N)C(=O)O,"InChI=1S/C6H13NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4?,5-/m0/s1",pKaH2(erythro),9.2,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norleucine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp7713,CCCC[C@H](N)C(=O)OC,"InChI=1S/C7H15NO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5,8H2,1-2H3/t6-/m0/s1",pKaH1,7.682,25,Corrected from I=0.1 (KCl); f+= 0.772,E3bg,Approximate,H25,,,Norleucine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7714,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.869,25,Corrected from I=0.1M(KCl); f+=0.772,E3bg,Approximate,H25,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7714,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.87,19,C=0.01M,E3bg,Approximate,P17,,,Norvaline,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,A,, +perrin_supp7716,CCC(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1",pKaH1(threo),2.32,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7716,CCC(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1",pKaH2(threo),9.12,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7716,CCC(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1",pKaH1(erythro),2.44,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp7716,CCC(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1",pKaH2(erythro),9.19,20,"I=0.1 (KCl), C=0.001M, - ""mixed"" constants",E3bg,Approximate,K38,,,3-hydroxy- Norvaline,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp7717,CCC[C@H](N)C(=O)OC,"InChI=1S/C6H13NO2/c1-3-4-5(7)6(8)9-2/h5H,3-4,7H2,1-2H3/t5-/m0/s1",pKaH1,7.662,25,Corrected from I=0.1(KCl) f+=0.772,E3bg,Approximate,H25,,,Norvaline methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7720,CSC(C)(C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1",pKaH2,8.48,22,"C=0.004M, I=0.1(KNO3) ""mixed"" constant",E3bg,Approximate,S59,,,"penicillamine, S-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7721,COC(=O)[C@@H](N)C(C)(C)S,"InChI=1S/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m1/s1",pKaH1,6.3,22,"C=0.004M, I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,S59,,,Penicillamine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7721,COC(=O)[C@@H](N)C(C)(C)S,"InChI=1S/C6H13NO2S/c1-6(2,10)4(7)5(8)9-3/h4,10H,7H2,1-3H3/t4-/m1/s1",pKa1,9.17,22,"C=0.004M, I=0.1(KNO3). ""mixed"" constants",E3bg,Approximate,S59,,,Penicillamine methyl ester,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9,30,"I=0, C=0.005M, ""mixed"" constant",E3bg,Approximate,F17,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.28,0,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.95,0,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.21,10,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.66,10,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.2,20,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.38,20,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.23,30,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.15,30,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.2,40,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,8.89,40,(m) Low I,E3bg,Approximate,I11,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.33,20,C=0.01M,E3bg,Approximate,P17,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.14,10,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.75,10,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.2,25,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,9.31,25,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKaH1,2.21,40,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7723,NC(CC(=O)O)c1ccccc1,"InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",pKa1,8.96,40,C=0.01M,E3bg,Approximate,A36,,,DL-β-Phenylalanine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7726,N#CCCNC(CC(=O)O)c1ccccc1,"InChI=1S/C12H14N2O2/c13-7-4-8-14-11(9-12(15)16)10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,8-9H2,(H,15,16)",pKaH1,6.6,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"DL-β-Phenylalanine, N-cyanoethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7727,CC(C#N)CNC(CC(=O)O)c1ccccc1,"InChI=1S/C13H16N2O2/c1-10(8-14)9-15-12(7-13(16)17)11-5-3-2-4-6-11/h2-6,10,12,15H,7,9H2,1H3,(H,16,17)",pKaH1,6.35,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"DL-β-Phenylalanine, N-2-cyanopropyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7728,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",pKaH1,9.03,20,C=0.01M,E3bg,Approximate,P17,,,"phenylalanine, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7730,CC(=O)CCNC(CC(=O)O)c1ccccc1,"InChI=1S/C13H17NO3/c1-10(15)7-8-14-12(9-13(16)17)11-5-3-2-4-6-11/h2-6,12,14H,7-9H2,1H3,(H,16,17)",pKaH1,8.6,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"DL-β-Phenylalanine, N-methylcarbonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7731,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",pKaH1,2.218,25,Low values of I,E,,H14,,,"phenylalanine, α-methyl-3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7732,CS(=O)(=O)CCNC(CC(=O)O)c1ccccc1,"InChI=1S/C12H17NO4S/c1-18(16,17)8-7-13-11(9-12(14)15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)",pKaH1,5.87,30,"I=0.15, ""mixed"" constant",E3bg,Uncertain,F17,,,"DL-β-Phenylalanine, N-methylsulphonylethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7733,CC(C)(C)OC(=O)CC(N)c1ccccc1,"InChI=1S/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3",pKaH1,6.64,20,,E,,B55,,,DL-β-Phenylalanine t-butyl ester,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7734,CCOC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C11H15NO2/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8,12H2,1H3/t10-/m1/s1",pKaH1,7.12,25,Corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,B55,,,β-Phenylalanine ethyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,7.05,25,Corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H26,,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,6.73,37,Corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H26,,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,6.41,50,Corrected from I=0.1 (KCl) f+=0.772,E3bg,Approximate,H26,,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,7,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7b,,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7735,COC(=O)C[C@@H](N)c1ccccc1,"InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1",pKaH1,7.18,20,"C=0.007M, I=0.05(KNO3)",E,,B55,Thermodynamic quantities are derived from the results,,β-Phenylalanine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH1(threo),2.13,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH2(threo),8.82,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH1(erythro),2.08,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH2(erythro),8.86,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,20 (assumed), +perrin_supp7736,O=C(O)[C@H](CO)Nc1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)13)10-7-4-2-1-3-5-7/h1-5,8,10-11H,6H2,(H,12,13)/t8-/m0/s1",pKaH2,8.86,17,C=0.01M,E3bg,Approximate,P17,,,Phenylserine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,"InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)",pKaH1,<3,,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,"InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)",pKa1,7.02,0,"C=0.1M, ""mixed"" constants",E3bg,Approximate,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,"InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)",pKa1,6.82,20,"C=0.1M, ""mixed"" constants",E3bg,Approximate,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7737,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,"InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)",pKa1,6.7,37,"C=0.1M, ""mixed"" constants",E3bg,Approximate,G21,,,"Piperazine-N,N'-bis-(2-ethanesulphonic acid)","['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7738,O=C(O)C#CCN1CCNCC1,"InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)",pKaH1,2.78,20,C=0.01M,E3bg,Approximate,J7,,,4-Piperazinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7738,O=C(O)C#CCN1CCNCC1,"InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)",pKa1,9.28,20,C=0.01M,E3bg,Approximate,J7,,,4-Piperazinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7739,O=C(O)C1CCCCN1,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)",pKaH2,10.38,20,"I=0.1(KNO3). ""mixed"" constant",E3bg,Approximate,H31,,,Piperidine-2-carboxylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7740,O=C(O)C#CCN1CCCCC1,"InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)",pKaH1,1.78,20,C=0.01M,E3bg,Approximate,J7,,,Piperidinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7740,O=C(O)C#CCN1CCCCC1,"InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)",pKa1,8.03,20,C=0.01M,E3bg,Approximate,J7,,,Piperidinobut-2-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7741,O=C(O)Cc1ccccn1,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)",pKaH1,2.57,25,"I=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,2-Pyridylacetic acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7741,O=C(O)Cc1ccccn1,"InChI=1S/C7H7NO2/c9-7(10)5-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)",pKa1,5.68,25,"I=0.01-0.001M, I=0.1(KCl), fH+=0.782, concentration constants",E3bg,Approximate,S15,,,2-Pyridylacetic acid,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7742,O=C(O)C#CCN1CCCC1,"InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)",pKaH1,1.76,20,C=0.01M,E3bg,Approximate,J7,,,4-Pyrrolidinobut-2-ynoic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7742,O=C(O)C#CCN1CCCC1,"InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)",pKa1,8.25,20,C=0.01M,E3bg,Approximate,J7,,,4-Pyrrolidinobut-2-ynoic-acid,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7743,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.12,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7743,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.19,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7743,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.09,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7743,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.08,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Sarcosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7744,CN(CC(=O)O)C(=O)CNC(=O)CN,"InChI=1S/C7H13N3O4/c1-10(4-7(13)14)6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,13,14)",pKaH1,3.3,25,"I=0.16, concentration constants",E3bg,Uncertain,K26,,,"sarcosine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7744,CN(CC(=O)O)C(=O)CNC(=O)CN,"InChI=1S/C7H13N3O4/c1-10(4-7(13)14)6(12)3-9-5(11)2-8/h2-4,8H2,1H3,(H,9,11)(H,13,14)",pKa1,8.4,25,"I=0.16, concentration constants",E3bg,Uncertain,K26,,,"sarcosine, glycylglycyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7745,N[C@@H](C[SeH])C(=O)O,"InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,2.01,not_stated,Extrapolation to C=0,"E3bg, O5",Uncertain,H47,,,Selenocysteine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7745,N[C@@H](C[SeH])C(=O)O,"InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,5.24,not_stated,Extrapolation to C=0,"E3bg, O5",Uncertain,H47,,,Selenocysteine,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7745,N[C@@H](C[SeH])C(=O)O,"InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,9.96,not_stated,Extrapolation to C=0,"E3bg, O5",Uncertain,H47,,,Selenocysteine,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7746,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.26,25,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7746,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.977,37,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7746,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.685,50,Corrected from I=0.1 (KCl) ; f+=0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7746,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.34,20,C=0.01M,E3bg,Approximate,P17,,,Serine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7748,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,7.03,25,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7748,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.724,37,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7748,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,6.412,50,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H25,Thermodynamic quantities are derived from the results,,Serine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7748,COC(=O)[C@@H](N)CO,"InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/t3-/m0/s1",pKaH1,7.04,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7b,,,Serine methyl ester,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.21,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.26,20,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.14,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.01,30,"I=0.001-0.008, extrapolated to I=0",E3bg,Approximate,I10,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.12,20,C=0.01M,E3bg,Approximate,P17,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKaH1,2.29,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7749,C[C@@H](O)[C@H](N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",pKa1,9.16,20,"I=0.1 (KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,Threonine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7750,C[C@@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5+/m1/s1",pKaH1,2.33,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"threonine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7750,C[C@@H](O)[C@](C)(N)C(=O)O,"InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5+/m1/s1",pKa1,9.58,20,"I=0.1(KCl), C=0.001M, ""mixed"" constants",E3bg,Approximate,K38,,,"threonine, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp7751,Cc1ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1.Cl,"InChI=1S/C13H21N5O3S.ClH/c1-9-4-6-10(7-5-9)22(20,21)18-11(12(14)19)3-2-8-17-13(15)16;/h4-7,11,18H,2-3,8H2,1H3,(H2,14,19)(H4,15,16,17);1H/t11-;/m0./s1",pKaH1,9.5,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Tosyl-L-argininamide hydrochloride,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7751,Cc1ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1.Cl,"InChI=1S/C13H21N5O3S.ClH/c1-9-4-6-10(7-5-9)22(20,21)18-11(12(14)19)3-2-8-17-13(15)16;/h4-7,11,18H,2-3,8H2,1H3,(H2,14,19)(H4,15,16,17);1H/t11-;/m0./s1",pKaH1,9.6,30,Insufficient details,O,Uncertain,W3a,,,N(α)-Tosyl-L-argininamide hydrochloride,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7752,Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1,"InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1",pKaH(alpha-imino group),9.6,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Tosyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7752,Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1,"InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1",pKaH1,9.7,30,Insufficient details,O,Uncertain,W3a,,,N(α)-Tosyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7752,Br.Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(N)=O)cc1,"InChI=1S/C13H21N3O3S.BrH/c1-10-5-7-11(8-6-10)20(18,19)16-12(13(15)17)4-2-3-9-14;/h5-8,12,16H,2-4,9,14H2,1H3,(H2,15,17);1H/t12-;/m0./s1",pKaH(epsilon-imino group),10.7,30,Insufficient details,E3bg,Uncertain,W3a,,,N(α)-Tosyl-L-lysinamide hydrobromide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7753,O=S(=O)(O)CCNC(CO)(CO)CO,"InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)",pKaH1,7.92,0,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-Tris(hydroxymethyl)methyl-2-aminoethanesulphonic acid,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7753,O=S(=O)(O)CCNC(CO)(CO)CO,"InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)",pKaH1,7.5,20,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-Tris(hydroxymethyl)methyl-2-aminoethanesulphonic acid,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7753,O=S(=O)(O)CCNC(CO)(CO)CO,"InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)",pKaH1,7.14,37,"C=0.1M, ""mixed"" constant",E3bg,Approximate,G21,,,N-Tris(hydroxymethyl)methyl-2-aminoethanesulphonic acid,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7754,O=C(O)CNC(CO)(CO)CO,"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)",pKaH1,~2.3,,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7754,O=C(O)CNC(CO)(CO)CO,"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)",pKa1,8.6,0,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7754,O=C(O)CNC(CO)(CO)CO,"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)",pKa1,8.15,20,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7754,O=C(O)CNC(CO)(CO)CO,"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)",pKa1,7.8,37,"C=0.1M, ""mixed"" constants",E3bg,Uncertain,G21,,,N-Tris(hydroxymethyl)methylglycine,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,A,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.57,20,C=0.01M,E3bg,Approximate,P17,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.46,2,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,10,2,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.46,25,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.41,25,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH1,2.46,44,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,8.89,44,"I=0.1(KCl), C=3x10-4M, ""mixed"" constants",O5,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.4,25,"C=0.015M, I=0.1(KCl)",E3bg,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,8.9,44,"C=0.015M, I=0.1(KCl)",E3bg,Approximate,H32,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7755,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKaH2(indole),-6.23,not_stated,"C=3x10-4M. HI scale, in aq. H2SO4 solutions, protonation on indole ring",O6,Uncertain,A47,,,Tryptophan,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7757,COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,"InChI=1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m0/s1",pKaH1,7.29,25,"Corrected from I=0.1(KCl), , f+=0.772, contained traces of free amino-acid",E3bg,Uncertain,H26,,,Tryptophan methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7759,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",pKaH1(LL),3.22,25,"I=0.1, LL-isomer",E3bg,Approximate,W18,,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7759,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",pKaH2(LL),8.08,25,"I=0.1, LL-isomer",E3bg,Approximate,W18,,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7759,C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10-/m0/s1",pKaH3(LL),10.24,25,"I=0.1, LL-isomer",E3bg,Approximate,W18,,,"tyrosine, alanyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7760,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1",pKaH1,6.5,30,"I=0.15 (KCl), C=0.0025M, ""mixed"" constant",E3bg,Uncertain,F15,,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7760,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1",pK(phenol),9.95,30,pK of phenolic group,E3bg,Uncertain,F15,,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,30 (assumed), +perrin_supp7760,N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C12H14N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,7-8H2,(H,16,17)/t11-/m0/s1",pK(phenol),10,30,pK of phenolic group,O5,Uncertain,F15,,,"tyrosine, N-cyanoethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,30 (assumed), +perrin_supp7761,N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H17N3O3/c16-7-1-9-18(10-2-8-17)14(15(20)21)11-12-3-5-13(19)6-4-12/h3-6,14,19H,1-2,9-11H2,(H,20,21)/t14-/m0/s1",pKaH1,4.13,30,"I=0.15 (KCl), C=0.0025M, ""mixed"" constant",E3bg,Uncertain,F15,,,"tyrosine, N,N-dicyanoethyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7761,N#CCCN(CCC#N)[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H17N3O3/c16-7-1-9-18(10-2-8-17)14(15(20)21)11-12-3-5-13(19)6-4-12/h3-6,14,19H,1-2,9-11H2,(H,20,21)/t14-/m0/s1",pK(phenol),10.02,30,pK of phenolic group,"O5, E3bg",Uncertain,F15,,,"tyrosine, N,N-dicyanoethyl-",['manual_inconsistent'],1,,perrin_supp,,other,30 (assumed), +perrin_supp7764,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1",pKaH1(LL),3.46,25,"I=0.1, LL isomer",E3bg,Approximate,W18,,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7764,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1",pKaH2(LL),7.84,25,"I=0.1, LL isomer",E3bg,Approximate,W18,,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7764,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C15H22N2O4/c1-9(2)7-12(16)14(19)17-13(15(20)21)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13-/m0/s1",pKaH3(LL),10.09,25,"I=0.1, LL isomer",E3bg,Approximate,W18,,,"tyrosine, leucyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7765,COC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1",pKaH1,7.09,25,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H26,,,Tyrosine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7765,COC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1",pKa1,9.89,25,Corrected from I=0.1(KCl); f+= 0.772,E3bg,Approximate,H26,,,Tyrosine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7769,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.736,25,Corrected from I=0.1(KCl); f+* 0.772,E3bg,Approximate,H25,,,Valine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7770,CC(C)(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKaH1,2.14,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7770,CC(C)(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKa1,9.12,20,"I=0.1(KCl), C=0.001M, “mixed” constants",E3bg,Approximate,K38,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7770,CC(C)(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKaH1,2.1,,"I=0.1(KCl), C=0.001M, “mixed” constants",,,K6,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7770,CC(C)(O)[C@H](N)C(=O)O,"InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",pKa1,9.1,,"I=0.1(KCl), C=0.001M, “mixed” constants",,,K6,,,"valine, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7771,CCOC(=O)[C@@H](N)C(C)C,"InChI=1S/C7H15NO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4,8H2,1-3H3/t6-/m0/s1",pKaH1,7.75,25,"C=0.007M, I=0.05(KNO3)",E3bg,Approximate,L7a,,,L-Valine ethyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7772,COC(=O)[C@@H](N)C(C)C,"InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1",pKaH1,7.49,25,Corrected from I=0.1 (KCl); f_+0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Valine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7772,COC(=O)[C@@H](N)C(C)C,"InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1",pKaH1,7.16,37,Corrected from I=0.1 (KCl); f_+0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Valine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7772,COC(=O)[C@@H](N)C(C)C,"InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1",pKaH1,6.85,50,Corrected from I=0.1 (KCl); f_+0.772,E3bg,Approximate,H26,Thermodynamic quantities are derived from the results,,Valine methyl ester,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7777,CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1",pKaH1,2.3,25,C=0.01M,E3bg,Approximate,R6,, Other measurements: B34,6-Aminopenicillanic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7777,CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1",pKa1,4.9,25,C=0.01M,E3bg,Approximate,R6,, Other measurements: B34,6-Aminopenicillanic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7778,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1",pKaH1,2.52,25,C=0.01M,E3bg,Approximate,R6,,,Ampicillin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7778,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1",pKa1,7.24,25,C=0.01M,E3bg,Approximate,R6,,,Ampicillin,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp7782,CC1(C)SC(CNC(=O)Cc2ccccc2)NC1C(=O)O,"InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)",pKaH1,1.35,23,Insufficient details,,Uncertain,W24,,,Benzylpenilloic acid,"['cirpy_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7782,CC1(C)SC(CNC(=O)Cc2ccccc2)NC1C(=O)O,"InChI=1S/C15H20N2O3S/c1-15(2)13(14(19)20)17-12(21-15)9-16-11(18)8-10-6-4-3-5-7-10/h3-7,12-13,17H,8-9H2,1-2H3,(H,16,18)(H,19,20)",pKa1,4.75,23,Insufficient details,,Uncertain,W24,,,Benzylpenilloic acid,"['cirpy_name1', 'manual_only_one']",2,,perrin_supp,,A,, +perrin_supp7785,Cc1ncc(C=O)c(CO)c1O,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3",pKaH1,4,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,Isopyridoxal,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7792,COC1C(C=O)=C(CO)C=NC1C,"InChI=1S/C9H13NO3/c1-6-9(13-2)8(5-12)7(4-11)3-10-6/h3,5-6,9,11H,4H2,1-2H3",pKaH1,4.55,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,"pyridoxal, 3-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7793,CC1C(O)=C(C=O)C(CO)=CN1C,"InChI=1S/C9H13NO3/c1-6-9(13)8(5-12)7(4-11)3-10(6)2/h3,5-6,11,13H,4H2,1-2H3",pKaH1,3.9,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,"pyridoxal, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7795,COC1C(CN)=C(CO)C=NC1C,"InChI=1S/C9H16N2O2/c1-6-9(13-2)8(3-10)7(5-12)4-11-6/h4,6,9,12H,3,5,10H2,1-2H3",pKaH1,3.4,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,"pyridoxamine, 3-methoxy-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7796,CNCc1c(CO)cnc(C)c1O,"InChI=1S/C9H14N2O2/c1-6-9(13)8(4-10-2)7(5-12)3-11-6/h3,10,12-13H,4-5H2,1-2H3",pKaH1,2.95,25,0.1M citrate-phosphate buffers,O5,Uncertain,P41a,,,"pyridoxamine, N-methyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.52,20,Extrapolated to I=0,O5,Approximate,C21,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.55,25,I=0.1,,,S60,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1(excited),2.6,25,pK for first excited state,,,S60,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7799,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.66,not_stated,Using integrated spectral method,O5,Uncertain,G36,,,Adenosine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7800,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1",pKaH1,3.79,20,I=1,O5,Uncertain,C21,,,"adenosine, 2'-deoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7800,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1",pKaH1,3.47,,I=1,O,,O4,,,"adenosine, 2'-deoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.08,25,I=o,E3bg,Approximate,C17,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,12.24,25,Thermometric titration method,E3bg,Approximate,C17,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.54,20,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.24,20,"I=0.2(NaCl), ""mixed"" constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.44,30,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.16,30,"I=0.2, ""mixed' constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.37,40,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.1,40,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.29,50,I=0,E3bg,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4,50,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.22,25,I=0.1,O5,Approximate,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.24,20,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.16,30,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.1,40,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4,50,"I=0.20, ""practical"" constants",O5,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.54,20,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.44,30,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.37,40,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.29,50,I=0,E3bg,Uncertain,L18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.29,10,I=0,E3bg,Approximate,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,3.92,40,I=0,E3bg,Approximate,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,13.1,10,Calorimetric titration method,E3bg,Uncertain,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,12.5,25,Calorimetric titration method,E3bg,Uncertain,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,12,40,Calorimetric titration method,E3bg,Uncertain,C18,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,A,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.22,25,I=0.1,,,S60,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1(excited),6.86,25,pK for first excited state,,,S60,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.4,not_stated,Using integrated spectral method,O5,Uncertain,G36,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7801,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKaH1,4.17,20,Extrapolated to I=0,O5,Approximate,C21,,,Cytidine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7802,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1",pKaH1,3.62,,No details,,Uncertain,W12,,,"cytidine, N,N-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7803,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,"InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1",pKaH1,2.26,,No details,,Uncertain,W12,,,"cytidine, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7804,Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,"InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1",pKaH1,8.73,not_stated,,O5,Uncertain,U1,,,"cytidine, 3-methyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.58,25,I=0,E3bg,Approximate,C17,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.15,25,Thermometric titration method,E3bg,Approximate,C17,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.91,20,I=0,E3bg,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.67,20,"I=0.2(NaCl), ""mixed"" constant",O5,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.82,30,I=0,E3bg,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.64,30,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.72,40,I=0,E3bg,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.54,40,"I=0.2 ""mixed"" constant",O5,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.62,50,I=0,E3bg,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.45,50,"I=0.2, ""mixed"" constant",O5,Approximate,L18,,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.79,10,I=0,E3bg,Approximate,C18,Thermodynamic quantities are derived from the results,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKaH1,4.42,40,I=0,E3bg,Approximate,C18,Thermodynamic quantities are derived from the results,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,12.62,10,Calorimetric titration method,E3bg,Approximate,C18,Thermodynamic quantities are derived from the results,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7805,Nc1cc[nH]c(=O)n1,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",pKa1,11.68,40,Calorimetric titration method,E3bg,Approximate,C18,Thermodynamic quantities are derived from the results,,Cytosine,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.23,15.3,"I=0.1 (HCl NaCl), C=3x10-4M. ""mixed"" constant",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.17,25.2,"I=0.1 (HCl NaCl), C=3x10-4M. ""mixed"" constant",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.12,35.2,"I=0.1 (HCl NaCl), C=3x10-4M. ""mixed"" constant",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.655,15.3,"in D2O, same conditions",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,,D2O +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.59,25.2,"in D2O, same conditions",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,,D2O +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.55,35.2,"in D2O, same conditions",O5,Approximate,B113,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,,D2O +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,1.6,25,I=0.1,,,S60,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.24,25,I=0.1,,,S60,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1(excited),3.07,25,pK values for first excited state,,,S60,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp7806,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1(excited),7.77,25,pK values for first excited state,,,S60,,,Guanosine,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp7809,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,"InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1",pKaH1,2.05,,No details,O,Uncertain,B104,,,Nebularine,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7812,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKaH1,9.51,25,I=0.1,,,S60,,,Uridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7812,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKaH(excited),9.81,25,pK for first excited state,,,S60,,,Uridine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7813,N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/t3-,4+,5+,6+/m0/s1",pKaH1,8.81,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,2-Amino-2-deoxy-D-glucitol-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.68,23,"C=0.01M, I=0.01, approximately 55% alpha-anomer, 45% beta-anomer",E3dg,Approximate,I3,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,23+1, +perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.9,15,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.8,20,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.7,25,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.58,30,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.49,35,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.43,40,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.36,45,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7814,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,7.32,50,As hydrochloride,E3bg,Approximate,C5,,,2-Amino-2-deoxy-D-galactopyranose,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7815,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pKaH1,7.67,23,"C=0.01M, I=0.01, approximately 59% alpha-anomer, 41% beta-anomer",E3dg,Approximate,I3,,,2-Amino-2-deoxy-D-glucopyranose-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp7815,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",pKaH1,7.47,30,"I=0.1(KNO3), C=0.001M, concentration constant",E3bg,Approximate,T7,,,2-Amino-2-deoxy-D-glucopyranose-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7816,OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1",pKaH1,5.32,23,"C=0.01M, I=0.01, approximately 60% alpha-anomer, 40% beta-anomer",E3dg,Approximate,I3,,,5-Amino-5-deoxy-D-glucopyranose-,['manual_no_smiles'],1,,perrin_supp,,AH,23+1, +perrin_supp7817,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.42,23,"C=0.01M, I=0.01, approximately 38% alpha-anomer, 62% beta-anomer",E3dg,Approximate,I3,,,2-Amino-2-deoxy-D-mannopyranose-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp7819,COc1ccc(CNC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"InChI=1S/C14H21NO6/c1-20-9-4-2-8(3-5-9)6-15-14-13(19)12(18)11(17)10(7-16)21-14/h2-5,10-19H,6-7H2,1H3/t10-,11-,12+,13-,14?/m1/s1",pKaH1,1.02,25,C=10-4M taking pK of o-cresol red as 1.26. extrapolation to zero time4 1 26,O2,Uncertain,S40,,,N-p-Anisyl-D-glucosylamine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7820,OC[C@H]1OC(Nc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9-,10+,11-,12?/m1/s1",pKaH1,-0.26,25,"C=10-4M; taking pK of diphenylamine as 0.89,.extrapolation to zero time",O2,Uncertain,S40,,,N-p-Chlorophenyl-D-glucosylamine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7821,OC[C@H]1OC(Nc2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C12H16FNO5/c13-6-1-3-7(4-2-6)14-12-11(18)10(17)9(16)8(5-15)19-12/h1-4,8-12,14-18H,5H2/t8-,9-,10+,11-,12?/m1/s1",pKaH1,0.36,25,"C=10-4M; taking pK of diphenylamine as 0.89, extrapolation to zero time",O2,Uncertain,S40,,,N-p-Fluorophenyl-D-glucosylamine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7822,N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1",pKaH1,5.57,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,β-D-Glucopyranosylamine,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7825,N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6-/m1/s1",pKaH1,5.35,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,β-D-Mannopyranosylamine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,23+1, +perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.5,15,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl +perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.42,20,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl +perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.28,25,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl +perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.21,30,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl +perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,7.1,35,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl +perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,6.99,40,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl +perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,6.89,45,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl +perrin_supp7826,N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",pKaH1,6.75,50,"In KCl solutions, extrapolated to I=0",E3bg,Approximate,C4,,,D-Mannosamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,KCl +perrin_supp7827,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](NC(C)=O)[C@H]1O,"InChI=1S/C9H18N2O5/c1-4(12)11-6-7(13)5(3-10)16-9(15-2)8(6)14/h5-9,13-14H,3,10H2,1-2H3,(H,11,12)/t5-,6+,7-,8-,9+/m1/s1",pKaH1,8.84,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,"Methyl 3-acetamido-6-amino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7842,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N,"InChI=1S/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7+/m1/s1",pKaH1,7.54,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 2-amino-2-deoxy-α-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7843,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N,"InChI=1S/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7-/m1/s1",pKaH1,7.23,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 2-amino-2-deoxy-β-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7843,CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N,"InChI=1S/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7-/m1/s1",pKaH1,7.15,30,"C=0.001M, concentration constant",E3bg,Approximate,T7,,,Methyl 2-amino-2-deoxy-β-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7844,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,"InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4+,5-,6-,7+/m1/s1",pKaH1,7.82,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 3-amino-3-deoxy-α-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7845,CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]1O,"InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4+,5-,6-,7-/m0/s1",pKaH1,7.58,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 3-amino-3-deoxy-β-L-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7846,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C7H15NO5/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4-,5+,6-,7+/m1/s1",pKaH1,8.86,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 6-amino-6-deoxy-α-D-glucopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7847,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]1O,"InChI=1S/C7H15NO5/c1-12-7-6(11)4(8)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/t3-,4+,5-,6+,7+/m1/s1",pKaH1,8.06,23,"C=0.01M, I=0.01",E3dg,Approximate,I3,,,Methyl 3-amino-3-deoxy-α-D-mannopyranoside,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7852,CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4-,5-,6+,7+/m1/s1",pKaH1,8.84,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-altropyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7852,CO[C@H]1O[C@H](CN)[C@@H](O)[C@@H](N)[C@@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4-,5-,6+,7+/m1/s1",pKaH2,7.35,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-altropyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7853,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6-,7+/m1/s1",pKaH1,8.97,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7853,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6-,7+/m1/s1",pKaH2,7.28,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-glucopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7855,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1",pKaH1,8.95,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-mannopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7855,CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O,"InChI=1S/C7H16N2O4/c1-12-7-6(11)4(9)5(10)3(2-8)13-7/h3-7,10-11H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1",pKaH2,7.42,23,"C=0.01M, I=0.01(K1), 0.02(K2)",E3dg,Approximate,I3,,,"Methyl 3,6-diamino-3,6-dideoxy-α-D-mannopyranoside","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+1, +perrin_supp7856,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1",pKb,4.83,22,,E,Uncertain,B3,,,Methylglucamine,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,B,, +perrin_supp7857,CO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N,"InChI=1S/C7H15NO5/c1-12-6-4(8)7(11)13-3(2-9)5(6)10/h3-7,9-11H,2,8H2,1H3/t3-,4-,5-,6-,7?/m1/s1",pKaH1,7.1,30,"I=0.1(KNO3), C=0.001M, concentration constant",E3bg,Approximate,T7,,,3-O-Methyl-D-glucosamine-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7858,OC[C@H]1OC(Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,"InChI=1S/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12?/m1/s1",pKaH1,0.42,25,C=10-4M taking pK of diphenylamine as 0.89; extrapolation to zero time,O2,Uncertain,S40,,,N-Phenyl-D-glucosylamine,"['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp7859,Cc1cccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,"InChI=1S/C13H19NO5/c1-7-3-2-4-8(5-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1",pKaH1,0.33,25,C=10-4M; taking pK of diphenylamine as 0.89; extrapolation to zero time,O2,Uncertain,S40,,,N-m-Tolyl-D-glucosylamine,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7860,Cc1ccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,"InChI=1S/C13H19NO5/c1-7-2-4-8(5-3-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11+,12-,13?/m1/s1",pKaH1,0.87,25,C=10-4M; taking pK of diphenylamine as 0.89; extrapolation to zero time,O2,Uncertain,S40,,,N-p-Tolyl-p-glucosylamine,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7861,COC[C@H]1OC(O)[C@H](N)[C@@H](OC)[C@@H]1OC,"InChI=1S/C9H19NO5/c1-12-4-5-7(13-2)8(14-3)6(10)9(11)15-5/h5-9,11H,4,10H2,1-3H3/t5-,6-,7-,8-,9?/m1/s1",pKaH1,6.92,30,"I=0.1(KNO3), C=0.001M, concentration constant",E3bg,Approximate,T7,,,"3,4,6-Tri-O-methyl-D-glucosamine-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7863,CC(N)=O,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",pKaH1,-1.4,30,"Ho scale, aq. H2SO4 solutions",RAMAN,Uncertain,D9,,,Acetamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,~30,H2SO4 +perrin_supp7864,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKaH1,-7.2,,,Raman spetra,Uncertain,D9,," Other measurements: H10, H11, W10, N1",Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7864,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKaH1,-7.2,,,NMR spectra,Uncertain,D9,," Other measurements: H10, H11, W10, N1",Acetone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-7.82,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-7.99,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-4.12,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.4,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.04,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7865,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKaH1,-6.51,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Acetophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7866,CC(=O)c1ccc(F)cc1,"InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3",pKaH1,-6.2,,"19F probe, aq. H2SO4 solutions, Ho scale",NMR,Uncertain,T2,,,"acetophenone, p-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7867,CC(=O)c1ccc(C)cc1,"InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3",pKaH1,-3.61,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,"acetophenone, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7868,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pKaH1,-5.09,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,1-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7868,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pKaH1,-5.41,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,1-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7868,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pKaH1,-5.65,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,1-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7869,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pKaH1,-5.71,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,2-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7869,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pKaH1,-6.04,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,2-Acetylnaphthalene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7871,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKaH1,-4.41,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Acrylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7871,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKaH1,-7.55,22,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,S44,,,Acrylic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,22+2,H2SO4 +perrin_supp7876,CCC(C)(C)O,"InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3",pKaH1,-2.32,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,"t-Amyl, alcohol-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7877,COc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3",pKaH1,-10.01,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,"anisole, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7878,O=Cc1cccc2cc3ccccc3cc12,InChI=1S/C15H10O/c16-10-14-7-3-6-13-8-11-4-1-2-5-12(11)9-15(13)14/h1-10H,pKaH1,-5.71,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,1-Anthraldehyde,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7879,O=Cc1c2ccccc2cc2ccccc12,InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H,pKaH1,-4.81,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,9-Anthraldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7880,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,-3.92,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Anthranilic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7886,c1ccc2cccc-2cc1,InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,pKaH1,-0.92,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,Azulene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2,HClO4 +perrin_supp7886,c1ccc2cccc-2cc1,InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,pKaH1,-1.7,25,Extrapolated to I=0,O6,Uncertain,L33,,,Azulene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2 (assumed), +perrin_supp7886,c1ccc2cccc-2cc1,InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,pKaH1,-1.65,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,Azulene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7887,O=C(O)c1ccc2cccccc1-2,"InChI=1S/C11H8O2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,(H,12,13)",pKaH1,-3.5,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-carboxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp7888,Clc1ccc2cccccc1-2,InChI=1S/C10H7Cl/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,pKaH1,-1.8,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2,HClO4 +perrin_supp7888,Clc1ccc2cccccc1-2,InChI=1S/C10H7Cl/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,pKaH1,-3.4,25,Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2 (assumed), +perrin_supp7888,Clc1ccc2cccccc1-2,InChI=1S/C10H7Cl/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,pKaH1,-3.05,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7889,N#Cc1ccc2cccccc1-2,InChI=1S/C11H7N/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7H,pKaH1,-4.59,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,HClO4 +perrin_supp7889,N#Cc1ccc2cccccc1-2,InChI=1S/C11H7N/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7H,pKaH1,-6.8,25,Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2 (assumed), +perrin_supp7889,N#Cc1ccc2cccccc1-2,InChI=1S/C11H7N/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-7H,pKaH1,-6.35,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7890,Clc1cc(Cl)c2cccccc1-2,InChI=1S/C10H6Cl2/c11-9-6-10(12)8-5-3-1-2-4-7(8)9/h1-6H,pKaH1,-5.43,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1,3-dichloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7891,CN(C)c1ccc(Cc2ccc3cccccc2-3)cc1,"InChI=1S/C19H19N/c1-20(2)18-12-8-15(9-13-18)14-17-11-10-16-6-4-3-5-7-19(16)17/h3-13H,14H2,1-2H3",pKaH1,-0.86,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,HClO4 +perrin_supp7891,CN(C)c1ccc(Cc2ccc3cccccc2-3)cc1,"InChI=1S/C19H19N/c1-20(2)18-12-8-15(9-13-18)14-17-11-10-16-6-4-3-5-7-19(16)17/h3-13H,14H2,1-2H3",pKaH1,-1.7,25,Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2 (assumed), +perrin_supp7892,O=Cc1ccc2cccccc1-2,InChI=1S/C11H8O/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-8H,pKaH1,-1.12,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 1-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,HClO4 +perrin_supp7892,O=Cc1ccc2cccccc1-2,InChI=1S/C11H8O/c12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-8H,pKaH1,-1,,Insufficient details,O,Uncertain,K18a,,,"azulene, 1-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7893,Cc1ccc2cccccc1-2,"InChI=1S/C11H10/c1-9-7-8-10-5-3-2-4-6-11(9)10/h2-8H,1H3",pKaH1,-0.36,25,"In aq., solutions",O6,Uncertain,L33,,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2, +perrin_supp7893,Cc1ccc2cccccc1-2,"InChI=1S/C11H10/c1-9-7-8-10-5-3-2-4-6-11(9)10/h2-8H,1H3",pKaH1,-0.83,25,Extrapolated to I=0,O6,Uncertain,L33,,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2 (assumed), +perrin_supp7893,Cc1ccc2cccccc1-2,"InChI=1S/C11H10/c1-9-7-8-10-5-3-2-4-6-11(9)10/h2-8H,1H3",pKaH1,-1.1,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7894,O=[N+]([O-])c1ccc2cccccc1-2,InChI=1S/C10H7NO2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,pKaH1,-4.68,25,In aqueous perchloric acid solutions,O6,Uncertain,L33,,,"azulene, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,perchloric acid +perrin_supp7895,Cc1cc(C)c2cccc-2c(C)c1,"InChI=1S/C13H14/c1-9-7-10(2)12-5-4-6-13(12)11(3)8-9/h4-8H,1-3H3",pKaH1,0.63,25,"In aq. H2SO4 solutions, HM scale",O6,Uncertain,R18,,,"azulene, 4,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7896,Cc1cc(C)c2ccc([N+](=O)[O-])c-2c(C)c1,"InChI=1S/C13H13NO2/c1-8-6-9(2)11-4-5-12(14(15)16)13(11)10(3)7-8/h4-7H,1-3H3",pKaH1,-2.26,25,In aq. HClO4 solutions,O6,Uncertain,L33,,,"azulene, 4,6,8-trimethyl-1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25+2,HClO4 +perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-6.87,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-6.63,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-4.87,,"HA scale, in aq. H2SO4 solutions",O6,Uncertain,Z2,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-7.43,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7897,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKaH1,-6.99,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,Benzaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7898,COc1ccc(C=O)cc1,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",pKaH1,-4.28,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7898,COc1ccc(C=O)cc1,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",pKaH1,-4.84,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7899,Cc1ccc(C=O)cc1,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",pKaH1,-4.18,,"HA scale, aq. solutions",O6,Uncertain,Z2,,,"benzaldehyde, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7900,COc1cc(OC)c(C=O)c(OC)c1,"InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3",pKaH1,-2.1,,"Ho scale, t=0, aq. HClO4 solutions",O6,Uncertain,B114,,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp7900,COc1cc(OC)c(C=O)c(OC)c1,"InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3",pKaH1,-2.19,,"Ho scale, t=0, aq. HCl solutions",O6,Uncertain,B114,,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HCl +perrin_supp7900,COc1cc(OC)c(C=O)c(OC)c1,"InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3",pKaH1,-2.06,,"Ho scale, t=0, aq. HBr solutions",O6,Uncertain,B114,,,"benzaldehyde, 2,4,6-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HBr +perrin_supp7901,NC(=O)c1ccccc1,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",pKaH1,-2.15,,In aq. HClO4 solutions,O6,Uncertain,M20,," For values of N-substituted benzamides in aqueous H2SO4 see ref. F2 + - Other measurements: Y8, K16",Benzamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp7902,NC(=O)c1cccc(Br)c1,"InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.55,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 3-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7903,NC(=O)c1ccc(Br)cc1,"InChI=1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.15,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-bromo-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7904,NC(=O)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.3,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7905,NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,"InChI=1S/C7H3Cl2N3O5/c8-4-2(7(10)13)1-3(11(14)15)5(9)6(4)12(16)17/h1H,(H2,10,13)",pKaH1,-3.73,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 2,4-dichloro-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7905,NC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,"InChI=1S/C7H3Cl2N3O5/c8-4-2(7(10)13)1-3(11(14)15)5(9)6(4)12(16)17/h1H,(H2,10,13)",pKaH1,-3.12,20,Corrected for effect of medium on spectra,O6,Uncertain,G28,,,"benzamide, 2,4-dichloro-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7906,Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-],"InChI=1S/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",pKaH1,-2.77,25,"In aq. HCl solutions, HA scale",O6,Uncertain,Y6,,,"benzamide, 3,5-dinitro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HCl +perrin_supp7906,Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-],"InChI=1S/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",pKaH1,-2.69,25,In aq. H2SO4 solutions,O6,Uncertain,Y6,,,"benzamide, 3,5-dinitro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7907,NC(=O)c1ccc(F)cc1,"InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)",pKaH1,-2.24,,"19F probe, aq. H2SO4 solutions, Ho scale",NMR,Uncertain,T2,,,"benzamide, p-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7908,COc1cccc(C(N)=O)c1,"InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-2.45,20,"In aq. H2SO4 solutions, Ho",O6,Uncertain,K16,,,"benzamide, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7909,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.44,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7909,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.15,20,"In aq. H2SO4 solutions, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7909,COc1ccc(C(N)=O)cc1,"InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)",pKaH1,-1.6,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7910,CNC(=O)c1ccccc1,"InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)",pKaH1,-2,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, N-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7912,Cc1c([N+](=O)[O-])cc(C(N)=O)cc1[N+](=O)[O-],"InChI=1S/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)",pKaH1,-2.69,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 4-methyl-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp7913,NC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-2.42,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7913,NC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-1.88,20,Corrected for effect of medium on spectra,O6,Uncertain,G28,,,"benzamide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7914,NC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)",pKaH1,-3.8,20,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,K16,,,"benzamide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7915,NC(=O)c1c(Cl)ccc(Cl)c1Cl,"InChI=1S/C7H4Cl3NO/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H2,11,12)",pKaH1,-3.3,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 2,3,6-trichloro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp7916,COc1cc(C(N)=O)cc(OC)c1OC,"InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)",pKaH1,-1.82,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 3,4,5-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7917,NC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H4N4O7/c8-7(12)6-4(10(15)16)1-3(9(13)14)2-5(6)11(17)18/h1-2H,(H2,8,12)",pKaH1,-4.08,25,"In aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,"benzamide, 2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7921,COc1cccc(OC)c1,"InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3",pKaH1,-6.4,,No details,O,Uncertain,J9,,,"benzene, 1,3-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7922,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-8.41,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7922,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-8.15,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7922,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-17.9,15,HR scale,O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7922,Cc1c(C)c(C)c(C)c(C)c1C,InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3,pKaH1,-19.25,45,HR scale,O6,Uncertain,A50,,,"benzene, hexamethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7923,CCOc1ccc(OCC)c(OCC)c1,"InChI=1S/C12H18O3/c1-4-13-10-7-8-11(14-5-2)12(9-10)15-6-3/h7-9H,4-6H2,1-3H3",pKaH1,-6.66,25,"HR scale, aq. HClO4 solutions",O6,Uncertain,K39,,,"benzene, 1,3,4-triethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp7924,COc1cc(OC)cc(OC)c1,"InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3",pKaH1,-7.27,25,"HR scale, aq. HClO4 solutions",O6,Uncertain,K39,, Other measurements: S17,"benzene, 1,3,5-trimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.87,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.69,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.62,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7926,COc1ccc(C(O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3",pKaH1,-5.36,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzhydrol, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7927,O=c1ccoc2ccc3ccccc3c12,InChI=1S/C13H8O2/c14-11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-8H,pKaH1,-1.23,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"5,6-Benzochromone",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp7928,O=c1ccoc2c1ccc1ccccc12,InChI=1S/C13H8O2/c14-12-7-8-15-13-10-4-2-1-3-9(10)5-6-11(12)13/h1-8H,pKaH1,-1.73,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"7,8-Benzochromone",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp7930,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,-2.56,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7930,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,-2.05,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7931,O=C(NO)c1ccc(O)cc1,"InChI=1S/C7H7NO3/c9-6-3-1-5(2-4-6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKaH1,-1.69,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7931,O=C(NO)c1ccc(O)cc1,"InChI=1S/C7H7NO3/c9-6-3-1-5(2-4-6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKaH1,-1.54,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7932,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKaH1,-1.79,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7932,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKaH1,-1.48,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7933,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKaH1,-2.07,25,"Ho value for half-protonation, aq. H2SO4 solutions",O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7933,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKaH1,-1.72,25,HA scale,O6,Uncertain,B106a,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp7934,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-4.6,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7934,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH1,-7.64,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,Y8,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7934,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKaH(first excited),3.2,,"pK[BH+] for first excited state, by Forster cycle",,Uncertain,H44,,,Benzoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7936,O=C(c1ccccc1)c1ccccc1,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-8.42,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,," For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16",Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7936,O=C(c1ccccc1)c1ccccc1,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-8,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,," For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16",Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7936,O=C(c1ccccc1)c1ccccc1,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-4.01,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,," For basic pKa values of substituted benzophenones in aqueous H2SO4 see refs. B61, F6, M16",Benzophenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7937,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3",pKaH1,-4.37,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7937,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3",pKaH1,-4.34,35,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7937,COc1ccc(C(=O)c2ccc(OC)cc2)cc1,"InChI=1S/C15H14O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10H,1-2H3",pKaH1,-4.31,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"benzophenone, 4,4'-dimethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7938,O=C1C=Cc2cc3cccc4ccc5ccc1c2c5c43,InChI=1S/C19H10O/c20-16-9-7-14-10-13-3-1-2-11-4-5-12-6-8-15(16)18(14)19(12)17(11)13/h1-10H,pKaH1,-0.58,,,,,G6,,,"3H-Benzo[c,d]pyren-3-one",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7939,O=C1C=C(O)c2cc3cccc4ccc5ccc1c2c5c43,"InChI=1S/C19H10O2/c20-15-9-16(21)14-8-12-3-1-2-10-4-5-11-6-7-13(15)19(14)18(11)17(10)12/h1-9,21H",pKaH1,1.28,,,,,G6,,,"3H-Benzo[c,d]pyren-3-one, 5-hydroxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7940,CC1=CC(=O)c2ccc3ccc4cccc5cc1c2c3c45,"InChI=1S/C20H12O/c1-11-9-17(21)15-8-7-13-6-5-12-3-2-4-14-10-16(11)20(15)19(13)18(12)14/h2-10H,1H3",pKaH1,-0.38,,,,,G6,,,"3H-Benzo[c,d]pyren-3-one, 5-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7941,O=C1C=Cc2ccc3ccc4cccc5cc1c2c3c45,InChI=1S/C19H10O/c20-16-9-8-12-5-7-13-6-4-11-2-1-3-14-10-15(16)18(12)19(13)17(11)14/h1-10H,pKaH1,-0.6,,,,,G6,,,"5H-Benzo[c,d]pyren-5-one",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7942,c1ccc2[o+]cccc2c1,InChI=1S/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1,pKaH(R pseudo-base),-1.96,25,pK[BH+] for pseudo-base formation,O6,Uncertain,D8,,,1-Benzopyrylium-cation,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7943,Brc1ccc2[o+]cccc2c1,InChI=1S/C9H6BrO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H/q+1,pK(BH+ pseudo-base),-3.58,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-bromo-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7944,Brc1ccc2ccc[o+]c2c1,InChI=1S/C9H6BrO/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H/q+1,pK(BH+ pseudo-base),-3.31,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 7-bromo-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7945,Clc1ccc2[o+]cccc2c1,InChI=1S/C9H6ClO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H/q+1,pK(BH+ pseudo-base),-3.44,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-chloro-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7946,Clc1ccc2ccc[o+]c2c1,InChI=1S/C9H6ClO/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H/q+1,pK(BH+ pseudo-base),-3.24,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 7-chloro-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7947,COc1ccc2[o+]cccc2c1,"InChI=1S/C10H9O2/c1-11-9-4-5-10-8(7-9)3-2-6-12-10/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-0.65,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-methoxy-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7948,Cc1ccc2[o+]cccc2c1,"InChI=1S/C10H9O/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-1.03,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-methyl-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7949,Cc1ccc2ccc[o+]c2c1,"InChI=1S/C10H9O/c1-8-4-5-9-3-2-6-11-10(9)7-8/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-0.73,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 7-methyl-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7950,CSc1ccc2[o+]cccc2c1,"InChI=1S/C10H9OS/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-1.97,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 6-methylthio-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7951,CSc1ccc2ccc[o+]c2c1,"InChI=1S/C10H9OS/c1-12-9-5-4-8-3-2-6-11-10(8)7-9/h2-7H,1H3/q+1",pK(BH+ pseudo-base),-0.68,25,pK[BH+] for pseudo-base formation,O6,Uncertain,C3,,,"1-Benzopyrylium-cation, 7-methylthio-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7952,c1ccc2[se+]cccc2c1,InChI=1S/C9H7Se/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1,pKaH(R pseudo-base),1.2,,pK[R] for pseudo-base formation,,,D8,,,1-Benzoseleninium cation,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7953,c1ccc2[s+]cccc2c1,InChI=1S/C9H7S/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1,pKaH(R pseudo-base),3.15,25,pK[R] for pseudo-base formation,,,D8,,,1-Benzothiopyrylium cation,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7954,c1ccc2c[s+]ccc2c1,InChI=1S/C9H7S/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1,pKaH(R pseudo-base),2.17,,pK[R] for pseudo-base formation,,,D8,,,2-Benzothiopyrylium cation,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp7955,O=C(Cc1ccccc1)c1ccccc1,"InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2",pKaH1,-6.85,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,F6,," For pK values of disubstituted benzyl phenol ketones in aqueous H2SO4 solutions see ref F6. +For pK values of diaryl ketones in aqueous H2SO4 see ref S53",Benzyl phenyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7956,CCCCO,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",pKaH1,-2.35,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,n-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7957,CCC(C)O,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",pKaH1,-2.16,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,sec-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7958,CC(C)(C)O,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",pKaH1,-2.56,,"Ho value at half-ionization, aq. H2SO4 solutions",DISTRIB.,Uncertain,A48,,,t-Butanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7960,C=C(C)[C@H]1CC=C(C)C(=O)C1,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1",pKaH1,-2.92,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,d-Carvone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp7961,O=C(/C=C/c1ccccc1)c1ccccc1,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+,pKaH1,-5,25,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,N24,," Other measurements: T29 +For values of substituted chalcones in 5% dioxan-95% aqueous H2SO4 see ref. N24. +For values of para-substituted chalcones in acetic acid-sulphuric acid see ref. T28",Chalcone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,25+2,H2SO4 +perrin_supp7962,O=c1ccoc2ccccc12,InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,pKaH1,-2,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Chromone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7963,CC(C)c1cc(=O)c2ccccc2o1,"InChI=1S/C12H12O2/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)14-12/h3-8H,1-2H3",pKaH1,-1.17,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7964,COc1ccc2c(=O)ccoc2c1,"InChI=1S/C10H8O3/c1-12-7-2-3-8-9(11)4-5-13-10(8)6-7/h2-6H,1H3",pKaH1,-1.38,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 7-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7965,Cc1cc(=O)c2ccccc2o1,"InChI=1S/C10H8O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3",pKaH1,-1.16,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7966,Cc1ccc2c(=O)ccoc2c1,"InChI=1S/C10H8O2/c1-7-2-3-8-9(11)4-5-12-10(8)6-7/h2-6H,1H3",pKaH1,-1.7,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,"chromone, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7967,O=c1ccc2ccccc2o1,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,pKaH1,-4.97,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,Coumarin,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7968,C/C=C/C=O,"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+",pKaH1,-4.32,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Crotonaldehyde,['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp7969,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKaH1,-4.03,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,Crotonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7969,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKaH1,-6.17,22,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,S44,,,Crotonic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,22+2,H2SO4 +perrin_supp7970,OC1CCCCC1,"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2",pKaH1,-2.5,25,"Ho scale, aq. H2SO4 solutions",DISTRIB.,Uncertain,V17,,,Cyclohexanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7971,O=C1C=CCCC1,"InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2",pKaH1,-3.59,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,2-Cyclohexen-1-one,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7972,CC1=CC(=O)CC(C)C1,"InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3",pKaH1,-2.86,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7973,CCOC1=CC(=O)CCC1,"InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3",pKaH1,-0.77,,HA aq. H2SO4 solutions,O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3-ethoxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7974,O=C1C=C(O)CCC1,"InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h4,7H,1-3H2",pKaH1,-0.84,,HA aq. H2SO4 solutions,O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7975,CC1=CC(=O)CCC1,"InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3",pKaH1,-2.83,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclohexen-1-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7977,O=C1C=CCC1,"InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2",pKaH1,-3.55,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,2-Cyclopenten-1-one,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7977,O=C1C=CCC1,"InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2",pKaH1,-5.48,,Ho scale,O6,Uncertain,Z3,,,2-Cyclopenten-1-one,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7978,CC1=C(C)C(=O)CC1,"InChI=1S/C7H10O/c1-5-3-4-7(8)6(5)2/h3-4H2,1-2H3",pKaH1,-2.55,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclopenten-1-one, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7979,CC1=C(O)C(=O)CC1,"InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3",pKaH1,-3.27,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclopenten-1-one, 2-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7980,CC1=CC(=O)CC1,"InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3",pKaH1,-2.82,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2-Cyclopenten-1-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7981,O=c1c(-c2ccccc2)c1-c1ccccc1,InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H,pKaH1,-2.5,,Ho value at half-protonation,,,B69,,,"cyclopropenone, diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp7982,CCCc1c(CCC)c1=O,"InChI=1S/C9H14O/c1-3-5-7-8(6-4-2)9(7)10/h3-6H2,1-2H3",pKaH1,-1.9,,"Ho value at half-protonation, in aq. H2SO4",NMR,,B68,,,"cyclopropenone, dipropyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7983,CC(=O)C1CC1,"InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3",pKaH1,-6.52,not_stated,In aq. H2SO4 solutions,NMR,Uncertain,C30,, Ref also gives pK(BH+) of cyclobutyl and cyclohexyl methyl ketones,Cyclopropyl methyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7984,c1ccc2c(c1)c[o+]c1ccccc12,InChI=1S/C13H9O/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H/q+1,pKR,-5.96,,pKR for pseudo-base formation,,,D8,,,"Dibenzo[b,d]pyrylium cation",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7985,c1ccc2c(c1)c[se+]c1ccccc12,InChI=1S/C13H9Se/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H/q+1,pKR,-4.28,,pKR for pseudo-base formation,,,D8,,,"Dibenzo[b,d]seleninium cation",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7986,c1ccc2c(c1)c[s+]c1ccccc12,InChI=1S/C13H9S/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H/q+1,pKR,-1.67,,pKR for pseudo-base formation,,,D8,,,"Dibenzo[b,d]thiopyrylium cation",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp7987,O=S(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2",pKaH1,-2.03,25,Ho scale aq. H2SO4 solutions,DISTRIB.,Uncertain,K22,,,Dibenzylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7988,CCCCS(=O)CCCC,"InChI=1S/C8H18OS/c1-3-5-7-10(9)8-6-4-2/h3-8H2,1-2H3",pKaH1,-1.47,25,Ho scale in aq. H2SO4 solutions,DISTRIB.,Uncertain,V18,,,Dibutyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7989,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-6.2,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",NMR,Uncertain,E4,, Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7989,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-5.7,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",titration,Uncertain,E2,, Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7989,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-3.53,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",vapour pressure,Uncertain,J5,, Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7989,CCOCC,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",pKaH1,-5.1,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,Uncertain,A52,, Other measurements: W9,Diethyl ether,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7990,COc1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1O.[Cl-],"InChI=1S/C16H12O4.ClH/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14;/h2-9H,1H3,(H-,17,18);1H",pKaH1,3.17,,not staed neutral molecule is in equilibrium with corresponding (ring-opened) 2-hydroxychalcone,O5,Uncertain,J14,,,"4',7-Dihydroxy-3'-methoxyflavylium chloride","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp7993,CC(=O)N(C)C,InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3,pKaH1,-0.39,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,"N,N-Dimethylacetamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7994,CP(C)(=S)S,"InChI=1S/C2H7PS2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKaH1,-1.07,,"Ho scale, aq. H2SO4 solutions (pK of -1.07 attributed to (CH3)2PS2H[++] (CH3)2PS[2-] + H[+]",NMR,Uncertain,H3,,,Dimethyldithiophosphinic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7994,CP(C)(=S)S,"InChI=1S/C2H7PS2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKaH2,-5.72,,"Ho scale, aq. H2SO4 solutions (pK of -1.07 attributed to (CH3)2PS2H[++] (CH3)2PS[2-] + H[+]",NMR,Uncertain,H3,,,Dimethyldithiophosphinic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7995,CN(C)C=O,"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3",pKaH1,-0.3,not_stated,"I=0.5(NaClO4), metanil yellow taken as standard, solution 4% in dimethylformamide",O2,Uncertain,B1,,,"N,N-Dimethylformamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp7996,COP(C)(=O)OC,"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3",pKaH1,-5.22,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethyl methylphosphonate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7997,CP(C)(=O)c1ccccc1,"InChI=1S/C8H11OP/c1-10(2,9)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,-2.09,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethylphenylphosphine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp7998,CP(C)(=S)c1ccccc1,"InChI=1S/C8H11PS/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3",pKaH1,-4.58,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethylphenylphosphine sulphide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp7999,CP(C)(=O)O,"InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)",pKaH1,-4.07,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Dimethylphosphinic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8000,CS(C)=O,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,pKaH1,-2.78,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H2,, For pK values of substituted methyl and phenyl sulphoxides in aqueous H2SO4 and HClO4 see ref. L4,Dimethyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8000,CS(C)=O,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,pKaH1,-2.16,,"HA scale, aq. H2SO4 solutions",NMR,Uncertain,L4,, For pK values of substituted methyl and phenyl sulphoxides in aqueous H2SO4 and HClO4 see ref. L4,Dimethyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8001,CC1CCC2=CC(=O)CCC2(C)C1=O,"InChI=1S/C12H16O2/c1-8-3-4-9-7-10(13)5-6-12(9,2)11(8)14/h7-8H,3-6H2,1-2H3",pKaH1,-3.32,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z3,,,"2,8a-Dimethyl-3,4,8,8a-tetrahydro-1,6(2H,7H)-naphthalene-dione","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8002,CC(=S)N(C)C,InChI=1S/C4H9NS/c1-4(6)5(2)3/h1-3H3,pKaH1,-1.53,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthioacetamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp8003,CN(C)C=S,"InChI=1S/C3H7NS/c1-4(2)3-5/h3H,1-2H3",pKaH1,-2.54,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthioformamide","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp8004,CN(C)C(=S)C(C)(C)C,"InChI=1S/C7H15NS/c1-7(2,3)6(9)8(4)5/h1-5H3",pKaH1,-1.51,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthiopivalamide","['OPSIN_name1', 'pubchem_name1']",2,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp8005,CCC(=S)N(C)C,"InChI=1S/C5H11NS/c1-4-5(7)6(2)3/h4H2,1-3H3",pKaH1,-1.5,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,,,"N,N-Dimethylthiopropionamide","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp8007,OC(c1ccccc1)c1ccccc1,"InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H",pKR,-13.1,,"pKR value, using Co acidity function",O6,Uncertain,T30,,,Diphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8008,O=c1c(-c2ccccc2)c1-c1ccccc1,InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H,pKaH1,-3.2,,Insufficient details,O,Uncertain,K18a,,,Diphenylcyclopropenone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8009,CP(=O)(c1ccccc1)c1ccccc1,"InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3",pKaH1,-3.2,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Diphenylmethylphosphine oxide,['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8010,CP(=S)(c1ccccc1)c1ccccc1,"InChI=1S/C13H13PS/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3",pKaH1,-4.75,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H3,,,Diphenylmethylphosphine sulphide,['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8011,O=[Se](c1ccccc1)c1ccccc1,InChI=1S/C12H10OSe/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,0.35,25,"Ho scale, aq. H2SO4 solutions",DISTRIB.,Uncertain,K22,,,Diphenyl selenoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8012,O=S(c1ccccc1)c1ccccc1,InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-3.19,25,"Ho scale, aq. H2SO4 solutions",DISTRIB.,Uncertain,K22,,,Diphenylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8012,O=S(c1ccccc1)c1ccccc1,InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-3.38,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,H2,,,Diphenylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8012,O=S(c1ccccc1)c1ccccc1,InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,pKaH1,-2.07,,Ho scale,DISTRIB.,Uncertain,V18,,,Diphenylsulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8013,OC(c1ccccc1)(c1ccccc1)c1cccs1,"InChI=1S/C17H14OS/c18-17(16-12-7-13-19-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,18H",pKR,-3.4,,pKR value using Co acidity function,O6,Uncertain,T30,,,Diphenyl-2-thienylcarbinol-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,other,, +perrin_supp8014,OC(c1ccccc1)(c1ccccc1)c1ccsc1,"InChI=1S/C17H14OS/c18-17(16-11-12-19-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H",pKR,-5,,pKR value using Co acidity function,O6,Uncertain,T30,,,Diphenyl-3-thienylcarbinol-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,other,, +perrin_supp8015,OC(c1cccs1)c1cccs1,"InChI=1S/C9H8OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6,9-10H",pKR,-4.1,,pKR value using Co acidity function,O6,Uncertain,T30,,,Di-2-thienylcarbinol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, +perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-0.33,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",Calorim.,Uncertain,H11,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-0.33,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",C,Uncertain,H8,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-4.8,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",NMR.,Uncertain,E4,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-2.3,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",KIN.,Uncertain,S39,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8016,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKaH1,-5.1,,"Estimate, based on linear correlation between enthalpies of protonation in fluorosulphuric acid and pK values in water",,Uncertain,A52,,,Ethanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8017,CCOC(C)=O,"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",pKaH1,-6.93,25,Absorbance readings in H2SO4 solutions at t=0,O6,Uncertain,L5,,,Ethyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8018,CC1=CC=CC(C)(C)CC1=O,"InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3",pKaH1,-4.9,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H41a,,,Eucarvone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8019,O=c1cc(-c2ccccc2)oc2ccccc12,InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,pKaH1,-1.33,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Flavone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8020,O=C1c2ccccc2-c2ccccc21,InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H,pKaH1,-8.17,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Fluorenone,['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8021,O=C1C=CC=CC2CC12,"InChI=1S/C8H8O/c9-8-4-2-1-3-6-5-7(6)8/h1-4,6-7H,5H2",pKaH1,-2.8,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H41a,,,Homotropone,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8022,O=c1c(-c2ccccc2)coc2ccccc12,InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H,pKaH1,-2.52,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Isoflavone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8023,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-4.7,,,RAMAN,Uncertain,W13,," Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8023,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-5.2,,,RAMAN,Uncertain,W13,," Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8023,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-3.8,,,KIN,Uncertain,R17,," Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8023,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKaH1,-2.5,,,Solvent extraction,Uncertain,S39,," Other measurements: G15, H8, W8",Isopropanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8026,CC(=O)C=C(C)C,"InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3",pKaH1,-5.36,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Mesityl oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8027,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKaH1,-0.34,,,C,Uncertain,H8,," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8027,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKaH1,-1.05,,,O6,Uncertain,W8,," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8027,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKaH1,-2.2,,,RAMAN,Uncertain,D9,," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8027,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKaH1,-4.9,,,RAMAN,Uncertain,W13,," For the relative basicities of water, methanol, other alcohols, dioxan, acetone and ethyl acetate, see ref. G11",Methanol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8028,COC(C)=O,InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3,pKaH1,-7.25,25,Absorbance readings in H2SO4 solutions at t=0,O6,Uncertain,Y5,,,Methyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8029,COC(=O)c1ccccc1,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",pKaH2,-8.11,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Methyl benzoate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8029,COC(=O)c1ccccc1,"InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-6.51,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,Methyl benzoate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8031,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pKaH1,-6.22,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,Methyl 1-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8031,CC(=O)c1cccc2ccccc12,"InChI=1S/C12H10O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-8H,1H3",pK(BH+ first excited),5.79,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,Methyl 1-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8032,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pKaH1,-6.16,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,Methyl 2-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8032,CC(=O)c1ccc2ccccc2c1,"InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3",pK(BH+ first excited),5.27,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,Methyl 2-naphthyl ketone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8036,CC=C(C)C(C)=O,"InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3",pKaH1,-3.42,,"HA scale, aq. H2SO4 solutions",O6,Uncertain,Z2,,,3-Methyl-3-penten-2-one-,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8037,O=Cc1cccc2ccccc12,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,pKaH1,-6.46,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8037,O=Cc1cccc2ccccc12,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,pKaH1,-6.63,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8037,O=Cc1cccc2ccccc12,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,pK(BH+ first excited),3.8,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8037,O=Cc1cccc2ccccc12,InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,pKaH1,-6.34,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,1-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8038,O=Cc1ccc2ccccc2c1,InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,pKaH1,-7.04,20,"Ho scale, corrected for medium (H2SO4) effect on spectra",O6,Uncertain,G28,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8038,O=Cc1ccc2ccccc2c1,InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,pKaH1,-7.08,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8038,O=Cc1ccc2ccccc2c1,InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,pK(BH+ first excited),3.58,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8038,O=Cc1ccc2ccccc2c1,InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,pKaH1,-6.68,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,2-Naphthaldehyde,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8039,NC(=O)c1ccc2ccccc2c1,"InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)",pKaH1,-2.35,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,," For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43",2-Naphthamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8039,NC(=O)c1ccc2ccccc2c1,"InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)",pKaH1,-1.95,,HA scale,O6,Uncertain,H44,," For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43",2-Naphthamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8039,NC(=O)c1ccc2ccccc2c1,"InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)",pK(BH+ first excited),2.47,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,," For pK values of naphthamides and derivatives in aqueous H2SO4, see ref. H43",2-Naphthamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8040,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKaH1,-7.7,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,1-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8040,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pK(BH+ first excited),-0.2,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,1-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8041,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKaH1,-7.68,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,2-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8041,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pK(BH+ first excited),-0.35,,"pK(BH+) for first excited state, by Forster cycle",O6,Uncertain,H44,,,2-Naphthoic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8042,O=c1ccsc2ccc3ccccc3c12,InChI=1S/C13H8OS/c14-11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-8H,pKaH1,-0.89,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1H-Naphtho[2,1-b]thiopyran-1-one","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8043,O=c1ccsc2c1ccc1ccccc12,InChI=1S/C13H8OS/c14-12-7-8-15-13-10-4-2-1-3-9(10)5-6-11(12)13/h1-8H,pKaH1,-0.89,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"4H-Naphtho[1,2-b]thiopyran-4-one","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8044,O=[N+]([O-])c1ccccc1,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,pKaH1,-12.19,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,Nitrobenzene,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp8045,O=[N+]([O-])c1ccc(Cl)cc1,InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,pKaH1,-12.63,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"Nitrobenzene, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp8046,O=C1C=Cc2cccc3cccc1c23,InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H,pKaH1,-1.4,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,Perinaphthenone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8047,O=Cc1cc2ccccc2c2ccccc12,InChI=1S/C15H10O/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-10H,pKaH1,-6.39,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,C35,,,9-Phenanthraldehyde,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8048,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKaH1,-6.64,25,"HR’ scale, aq. HClO4 solutions",O6,Uncertain,K39,,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HClO4 +perrin_supp8052,OC(c1ccccc1)(c1cccs1)c1cccs1,"InChI=1S/C15H12OS2/c16-15(13-8-4-10-17-13,14-9-5-11-18-14)12-6-2-1-3-7-12/h1-11,16H",pKR,-1.2,,"pKR value, using Co acidity function",O6,Uncertain,T30,,,Phenyldi-2-thienylcarbinol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, +perrin_supp8053,CS(=O)c1ccccc1,"InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-2.37,,aq. H2SO4 solutions,O,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8053,CS(=O)c1ccccc1,"InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-2.25,,aq. HClO4 solutions,O,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp8053,CS(=O)c1ccccc1,"InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-2.18,,aq. H2SO4 solutions,NMR,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8053,CS(=O)c1ccccc1,"InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3",pKaH1,-2.26,,aq. HClO4 solutions,NMR,,L3,,,Phenyl methyl sulphoxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HClO4 +perrin_supp8054,OC(c1ccccc1)c1cccs1,"InChI=1S/C11H10OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8,11-12H",pKR,-9.9,,"pKR value, using Co acidity function",O6,Uncertain,T30,,,Phenyl-2-thienylcarbinol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,other,, +perrin_supp8055,Oc1cc(O)cc(O)c1,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",pKaH1,-7.74,25,"HR’ value for C(BH+)=C(B), aq. HClO4 solutions",O6,Uncertain,K39,, For values of phloroglucinol and its methylethers in aqueous HClO4 see ref. S18,Phloroglucinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,HClO4 +perrin_supp8055,Oc1cc(O)cc(O)c1,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",pK(BH+),-3.83,,"pK(BH+) value for C(BH+) = C(B), Ho scale. Does not fit Ho or HR' scale",O6,Uncertain,"S17, S18",, For values of phloroglucinol and its methylethers in aqueous HClO4 see ref. S18,Phloroglucinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8056,COc1ccc(C2(O)OC(C)(C)c3ccccc32)cc1,"InChI=1S/C17H18O3/c1-16(2)14-6-4-5-7-15(14)17(18,20-16)12-8-10-13(19-3)11-9-12/h4-11,18H,1-3H3",pKaH1,0.56,not_stated,pKR+ in aq. H2SO4 containing 1% ethanol,O6,Uncertain,M9,,,"phthalan, 1-p-anisyl-1-hydroxy-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 and 1% ethanol +perrin_supp8057,CC1(C)OC(O)(c2ccccc2CCO)c2ccccc21,"InChI=1S/C18H20O3/c1-17(2)15-9-5-6-10-16(15)18(20,21-17)14-8-4-3-7-13(14)11-12-19/h3-10,19-20H,11-12H2,1-2H3",pKR+,-1.07,not_stated,"pKR+, insufficient details",O,Uncertain,P11,,,"phthalan, 1-(o-ethoxyphenyl)-1-hydroxy-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8058,CC1(C)OC(O)(c2ccc(CCO)cc2)c2ccccc21,"InChI=1S/C18H20O3/c1-17(2)15-5-3-4-6-16(15)18(20,21-17)14-9-7-13(8-10-14)11-12-19/h3-10,19-20H,11-12H2,1-2H3",pKR+,0.58,not_stated,"pKR+, insufficient details",O,Uncertain,P11,,,"phthalan, 1-(p-ethoxyphenyl)-1-hydroxy-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8059,CC1(C)OC(O)(c2ccccc2)c2ccccc21,"InChI=1S/C16H16O2/c1-15(2)13-10-6-7-11-14(13)16(17,18-15)12-8-4-3-5-9-12/h3-11,17H,1-2H3",pKR+,-1.77,not_stated,"pKR+, in aq. H2SO4 containing 1% ethanol",O6,Uncertain,M9,,,"phthalan, 1-hydroxy-3,3-dimethyl-1-phenyl-",['manual_no_smiles'],1,,perrin_supp,,other,,H2SO4 and 1% ethanol +perrin_supp8060,Cc1ccc(C2(O)OC(C)(C)c3ccccc32)cc1,"InChI=1S/C17H18O2/c1-12-8-10-13(11-9-12)17(18)15-7-5-4-6-14(15)16(2,3)19-17/h4-11,18H,1-3H3",pKR+,-0.83,not_stated,"pKR+, in aq. H2SO4 containing 1% ethanol",O6,Uncertain,M9,,,"phthalan, 1-hydroxy-3,3-dimethyl-1-p-tolyl-",['manual_no_smiles'],1,,perrin_supp,,other,,H2SO4 and 1% ethanol +perrin_supp8061,COc1ccccc1C1(O)OC(C)(C)c2ccccc21,"InChI=1S/C17H18O3/c1-16(2)12-8-4-5-9-13(12)17(18,20-16)14-10-6-7-11-15(14)19-3/h4-11,18H,1-3H3",pKR+,0.95,not_stated,"pKR+, insufficient details",O,Uncertain,P11,,,"phthalan, 1-hydroxy-1-(2-methoxyphenyl)-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8061,COc1ccccc1C1(O)OC(C)(C)c2ccccc21,"InChI=1S/C17H18O3/c1-16(2)12-8-4-5-9-13(12)17(18,20-16)14-10-6-7-11-15(14)19-3/h4-11,18H,1-3H3",pKR+,-0.9,,pKR+,,,G14,,,"phthalan, 1-hydroxy-1-(2-methoxyphenyl)-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8062,COc1cccc(C2(O)OC(C)(C)c3ccccc32)c1,"InChI=1S/C17H18O3/c1-16(2)14-9-4-5-10-15(14)17(18,20-16)12-7-6-8-13(11-12)19-3/h4-11,18H,1-3H3",pKR+,-2.12,,pKR+,,,G14,,,"phthalan, 1-hydroxy-1-(3-methoxyphenyl)-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8063,COc1ccc(C2(O)OC(C)(C)c3ccccc32)cc1,"InChI=1S/C17H18O3/c1-16(2)14-6-4-5-7-15(14)17(18,20-16)12-8-10-13(19-3)11-9-12/h4-11,18H,1-3H3",pKR+,0.58,,pKR+,,,G14,,,"phthalan, 1-hydroxy-1-(4-methoxyphenyl)-3,3-dimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8064,CC1(C)OC(C)(O)c2ccccc21,"InChI=1S/C11H14O2/c1-10(2)8-6-4-5-7-9(8)11(3,12)13-10/h4-7,12H,1-3H3",pKR+,-2.46,not_stated,"pKR+, in aq. H2SO4 containing 1% ethanol",O6,Uncertain,M9,,,"phthalan, 1-hydroxy-1,3,3-trimethyl-",['manual_no_smiles'],1,,perrin_supp,,other,,H2SO4 and 1% ethanol +perrin_supp8065,O=C1OCc2ccccc21,"InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2",pKaH1,-7.98,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,H44,,,Phthalide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8065,O=C1OCc2ccccc21,"InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2",pK(BH+),1.27,,"pK[BH+] for first excited state, by Forster cycle",O6,Uncertain,H44,,,Phthalide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,other,, +perrin_supp8066,CCC(N)=O,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",pKaH1,-0.9,24,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E6,,,Propionamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+3,H2SO4 +perrin_supp8066,CCC(N)=O,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",pKaH1,-1.1,,"Ho scale, aq. H2SO4 solutions",NMR,Uncertain,E4,,,Propionamide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8067,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKaH1,-6.8,24,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,E6,,,Propionic acid,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+3,H2SO4 +perrin_supp8068,CCCOC(C)=O,"InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3",pKaH1,-7.18,25,Absorbance readings in H2SO4 solutions at t=0,O6,Uncertain,Y5,,,n-propyl acetate,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8069,Cc1cc(C)oc(=O)c1,"InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3",pKaH1,-3.78,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"2-Pyrone, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8070,O=c1ccocc1,InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H,pKaH1,-1.14,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,4-Pyrone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8071,Cc1cc(=O)cc(C)o1,"InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3",pKaH1,0.21,not_stated,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8072,O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1,InChI=1S/C17H12O2/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H,pKaH1,-0.21,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2,6-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8074,Cc1cc(=O)cc(-c2ccccc2)o1,"InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3",pKaH1,-0.02,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2-methyl-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8075,O=c1ccoc(-c2ccccc2)c1,InChI=1S/C11H8O2/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-8H,pKaH1,-0.55,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25d,,,"4-Pyrone, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8076,NC(=O)c1ccc[nH]1,"InChI=1S/C5H6N2O/c6-5(8)4-2-1-3-7-4/h1-3,7H,(H2,6,8)",pKaH1,-1.23,25,"aq. H2SO4 solutions, HA scale",O6,Uncertain,Y7,,,2-Pyrrolecarboxamide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8077,c1ccc2[se+]c3ccccc3cc2c1,InChI=1S/C13H9Se/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1,pKR,-1.67,,pKR for pseudo-base formation,,,D8,,,Selenoxanthylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8078,OC12c3c4cccc3Oc3cccc(c31)Oc1cccc(c12)O4,"InChI=1S/C19H10O4/c20-19-16-10-4-1-5-11(16)22-13-7-3-9-15(18(13)19)23-14-8-2-6-12(21-10)17(14)19/h1-9,20H",pKR+,9.05,not_stated,pK(R+); in 0.1M borate buffers,O5,Uncertain,M6,,,Sesquixanthydrol,"['pubchem_name1', 'manual_only_one']",2,,perrin_supp,,other,, +perrin_supp8080,O=c1ccsc2ccccc12,InChI=1S/C9H6OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,pKaH1,-1.12,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,1-Thiachromone,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8081,Cc1cc(=O)c2ccccc2s1,"InChI=1S/C10H8OS/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3",pKaH1,-0.69,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1-Thiachromone, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8082,O=c1cc(-c2ccccc2)sc2ccccc12,InChI=1S/C15H10OS/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,pKaH1,-0.93,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1-Thiachromone, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8083,O=c1c(-c2ccccc2)csc2ccccc12,InChI=1S/C15H10OS/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H,pKaH1,-2.37,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,"1-Thiachromone, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8084,O=c1ccc2ccccc2s1,InChI=1S/C9H6OS/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,pKaH1,-4.28,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,Thiacoumarin,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8087,c1cc[s+]cc1,InChI=1S/C5H5S/c1-2-4-6-5-3-1/h1-5H/q+1,pKR,8.7,,"pKR for pseudo-base formation, from hydrolysis data",E,Uncertain,T30,,,Thiapyrylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8088,O=c1c2c(oc3ccccc13)C=CCS2,"InChI=1S/C12H8O2S/c13-11-8-4-1-2-5-9(8)14-10-6-3-7-15-12(10)11/h1-6H,7H2",pKaH1,-4.03,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25c,,,Thiaxanth-9-one,"['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8089,c1ccc2sccc2[cH+]c1,InChI=1S/C9H7S/c1-2-4-8-6-7-10-9(8)5-3-1/h1-7H/q+1,pKR,6,,"pKR for pseudo-base formation, from hydrolysis data",E,Uncertain,T30,,,Thienotropylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8091,NC(N)=S,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",pKaH1,-1.19,20,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,J4,," Other measurements: Z1 +For values of alkyl substituted thioureas see J4",Thiourea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,20+1,H2SO4 +perrin_supp8092,c1ccc2[s+]c3ccccc3cc2c1,InChI=1S/C13H9S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1,pKR,-0.21,,"pKR, for pseudo-base formation",,,D8,,,Thioxanthylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8093,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3",pKaH1,-13.53,24,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,V15,,,"toluene, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp8094,Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3",pKaH1,-11.27,24,"In aq. H2SO4 solution, Ho scale",O6,Uncertain,V15,,,"toluene, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+2,H2SO4 +perrin_supp8095,O=[As](c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C18H15AsO/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",pKaH1,0.99,25,"Ho scale, aq. H2SO4, solutions",DISTRIB.,Uncertain,K22,,,Triphenylarsine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.71,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.55,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.39,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8096,OC(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H",pKaH1,-6.36,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Triphenylcarbinol,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8097,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-1.2,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8097,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-1.18,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8097,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-0.69,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8097,COc1ccc(C(O)(c2ccccc2)c2ccc(OC)cc2)cc1,"InChI=1S/C21H20O3/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18/h3-15,22H,1-2H3",pKaH1,-0.69,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4'-dimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.61,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.63,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.37,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-3.12,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8098,COc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O2/c1-22-19-14-12-18(13-15-19)20(21,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,21H,1H3",pKaH1,-2.91,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8099,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.52,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8099,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.34,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8099,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.14,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8099,Cc1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C20H18O/c1-16-12-14-19(15-13-16)20(21,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3",pKaH1,-5.08,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8100,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.38,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8100,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.44,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8100,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.39,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8100,O=[N+]([O-])c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1,"InChI=1S/C19H15NO3/c21-19(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-18(14-12-17)20(22)23/h1-14,21H",pKaH1,-9.48,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4-nitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8101,OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)c1cccc(Cl)c1,"InChI=1S/C19H13Cl3O/c20-16-7-1-4-13(10-16)19(23,14-5-2-8-17(21)11-14)15-6-3-9-18(22)12-15/h1-12,23H",pKaH1,-9.44,20,"Ho scale, corrected for effect of medium on spectra",O6,Uncertain,G28,,,"triphenylcarbinol, 3,3',3""-trichloro-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8102,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H",pKaH1,-7.6,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trichloro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8102,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H",pKaH1,-7.32,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trichloro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8103,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.65,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8103,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.75,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8103,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.84,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8103,COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,"InChI=1S/C22H22O4/c1-24-19-10-4-16(5-11-19)22(23,17-6-12-20(25-2)13-7-17)18-8-14-21(26-3)15-9-18/h4-15,23H,1-3H3",pKaH1,0.93,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trimethoxy-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8104,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-16.93,,"o HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8104,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-17.81,15,"o HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8104,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-18.31,30,"o HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8104,O=[N+]([O-])c1ccc(C(O)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13N3O7/c23-19(13-1-7-16(8-2-13)20(24)25,14-3-9-17(10-4-14)21(26)27)15-5-11-18(12-6-15)22(28)29/h1-12,23H",pKaH1,-18.84,45,"o HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylcarbinol, 4,4',4""-trinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8105,O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H",pKaH1,-13.1,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylchloromethane, 4,4'-dinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8105,O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H",pKaH1,-13.22,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylchloromethane, 4,4'-dinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8105,O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H",pKaH1,-13.46,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylchloromethane, 4,4'-dinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8105,O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C19H13ClN2O4/c20-19(14-4-2-1-3-5-14,15-6-10-17(11-7-15)21(23)24)16-8-12-18(13-9-16)22(25)26/h1-13H",pKaH1,-13.8,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,"triphenylchloromethane, 4,4'-dinitro-",['manual_no_smiles'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8106,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",pKaH1,-2.1,25,Ho scale aq. H2SO4 solutions,DISTRIB.,Uncertain,K22,,,Triphenyl phosphine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8107,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKaH1,-0.53,,Ho scale,O6,Uncertain,B39,,,Tropolone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp8108,O=c1cccccc1,InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H,pKaH1,-0.6,,Insufficient details,O,Uncertain,K18a,,,Tropone,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp8109,c1ccc[cH+]cc1,InChI=1S/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q+1,pKR,4.7,,pKR for pseudo-base formation,E3dg,Uncertain,D14,,,Tropylium cation,"['chemaxon_name1', 'pubchem_name1']",2,,perrin_supp,,other,, +perrin_supp8110,O=c1c2ccccc2oc2ccccc12,InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,pKaH1,-4.85,15,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8110,O=c1c2ccccc2oc2ccccc12,InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,pKaH1,-4.81,30,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8110,O=c1c2ccccc2oc2ccccc12,InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,pKaH1,-4.78,45,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8110,O=c1c2ccccc2oc2ccccc12,InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,pKaH1,-4.08,,"Ho scale, aq. H2SO4 solutions",O6,Uncertain,T25b,,,Xanthone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8111,OC1c2ccccc2Oc2ccccc21,"InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H",pKaH1,-0.36,0,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8111,OC1c2ccccc2Oc2ccccc21,"InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H",pKaH1,-0.34,15,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8111,OC1c2ccccc2Oc2ccccc21,"InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H",pKaH1,-0.06,30,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8111,OC1c2ccccc2Oc2ccccc21,"InChI=1S/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H",pKaH1,-0.04,45,"HR scale, aq. H2SO4 solutions",O6,Uncertain,A50,,,Xanthydrol,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +perrin_supp8113,c1ccc2[o+]c3ccccc3cc2c1,InChI=1S/C13H9O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1,pKR,-0.83,,pKR for pseudo-base function,,,D8,,,Xanthylium cation,['manual_no_smiles'],1,,perrin_supp,,other,, +perrin_supp8114,C[N+](C)=c1ccc2nc3ccc(N)cc3sc-2c1.[Cl-],"InChI=1S/C14H13N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8,15H,1-2H3;1H",pKaH2,7.2,,"Second protonation, triplet state, flash-spectroscopy -",,,F3,,,Azure A,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8115,CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-],"InChI=1S/C15H15N3S.ClH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;/h4-9H,1-3H3;1H",pKaH2,7.4,,"Second protonation, triplet state, flash-spectroscopy -",,,F3,,,Azure B,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8116,CN=c1ccc2[nH+]c3ccc(N)cc3sc-2c1.[Cl-],"InChI=1S/C13H11N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7H,14H2,1H3;1H",pKaH2,7,,"Second protonation, triplet state, flash-spectroscopy -",,,F3,,,Azure C,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8118,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,"InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.26,25,,O,Uncertain,S40,,,o-Cresol Red,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp8119,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.59,25,,O,Uncertain,S40,,,m-Cresol Purple,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp8119,Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.57,,,,,C24,,,m-Cresol Purple,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp8122,O=S(=O)([O-])c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1.[Na+],"InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1",pKaH1,1.5,not_stated,I=0.5(NaClO4),O,Uncertain,B1,,,Metanil Yellow,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp8123,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-],"InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1",pKaH1,-0.15,35.4,"I=0.2(HCl), extrapolation to C=0, dye is strongly self-associated",O6,Uncertain,G9,,,Methylene Blue,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8123,CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.[Cl-],"InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1",pKa1,7.5,,"Second protonation, triplet state, flash spectroscopy",,,F3,,,Methylene Blue,['manual_inconsistent'],1,,perrin_supp,,A,, +perrin_supp8125,CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;",pKaH1,3.47,,I=0,,,P13,,,Methyl Orange,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp8126,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH1,7.8,,,,,A2,,,Methylthymol Blue,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,, +perrin_supp8127,CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.[Cl-],"InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1",pKaH2,0.44,22,I=0.1 (phosphate buffer),,,S8,,,Nile Blue,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,~22, +perrin_supp8127,CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1.[Cl-],"InChI=1S/C20H20N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12H,3-4,21H2,1-2H3;1H/q+1;/p-1",pKaH3,-4.96,22,In aq. H2SO4 solutions. The monocation readily dimerises,,,S8,,,Nile Blue,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,~22,H2SO4 +perrin_supp8128,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+],"InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1",pKaH1,3.45,not_stated,I=0.5(NaClO4),O,Uncertain,B1,,,Orange III,"['cirpy_name1', 'pubchem_name1']",2,,perrin_supp,,AH,, +perrin_supp8129,Cc1ccc(O)c(N=Nc2ccccn2)c1,"InChI=1S/C12H11N3O/c1-9-5-6-11(16)10(8-9)14-15-12-4-2-3-7-13-12/h2-8,16H,1H3",pKaH1,2.6,,,O,,N7,,,2-(2-Pyridylazo)-4-methylphenol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8129,Cc1ccc(O)c(N=Nc2ccccn2)c1,"InChI=1S/C12H11N3O/c1-9-5-6-11(16)10(8-9)14-15-12-4-2-3-7-13-12/h2-8,16H,1H3",pKa1,9.15,,,O,,N7,,,2-(2-Pyridylazo)-4-methylphenol,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,A,, +perrin_supp8132,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)",pKaH1,1.48,20,"I=0.1, C=10-4-10-5M","O5, O6",Uncertain,B33,,,Quinolinazo R,['manual_no_smiles'],1,,perrin_supp,,AH,20+1, +perrin_supp8132,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)",pKa1,11.49,20,"I=0.1, C=10-4-10-5M","O5, O6",Uncertain,B33,,,Quinolinazo R,['manual_no_smiles'],1,,perrin_supp,,A,20+1, +perrin_supp8133,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,5.53,10,C=10-4-10-5M,O,,F11,,,Rhodamine B,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8133,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,5.52,10,C=10-4-10-5M,E,,F11,,,Rhodamine B,['manual_inconsistent'],1,,perrin_supp,,AH,10 (assumed), +perrin_supp8134,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,4.94,0,C=10-4-10-5M,O,,F11,,,Rhodamine S,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8134,CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-],"InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H",pKaH1,4.7,0,C=10-4-10-5M,E,,F11,,,Rhodamine S,['manual_inconsistent'],1,,perrin_supp,,AH,0 (assumed), +perrin_supp8135,CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12.[Cl-],"InChI=1S/C27H29N2O3.ClH/c1-5-29(6-2)18-12-13-21-24(15-18)32-25-16-23(28)17(4)14-22(25)26(21)19-10-8-9-11-20(19)27(30)31-7-3;/h8-16H,5-7,28H2,1-4H3;1H/q+1;/p-1",pKaH1,5.61,,C=10-4-10-5M,O,,F11,,,Rhodamine 3GO,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8135,CCOC(=O)c1ccccc1-c1c2ccc(N(CC)CC)cc2[o+]c2cc(N)c(C)cc12.[Cl-],"InChI=1S/C27H29N2O3.ClH/c1-5-29(6-2)18-12-13-21-24(15-18)32-25-16-23(28)17(4)14-22(25)26(21)19-10-8-9-11-20(19)27(30)31-7-3;/h8-16H,5-7,28H2,1-4H3;1H/q+1;/p-1",pKaH1,5.52,,C=10-4-10-5M,E,,F11,,,Rhodamine 3GO,['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8136,CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-],"InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1",pKaH1,5.58,,C=10-4-10-5M,O,,F11,,,Rhodamine 6G,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,, +perrin_supp8136,CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C.[Cl-],"InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1",pKaH1,5.55,,C=10-4-10-5M,E,,F11,,,Rhodamine 6G,"['chemaxon_name1', 'cirpy_name1']",2,,perrin_supp,,AH,, +perrin_supp8137,Nc1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-],"InChI=1S/C12H10N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H,13-14H2;1H/q+1;/p-1",pKaH2,6.3,,"second protonation, triplet state, flash-spectroscopy",,,F3,,,Thionine,['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8138,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKa1,9.186,25,against borax buffer of pK 9.234,O1,Approximate,B53,, Other measurements: H42,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,A,, +perrin_supp8138,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.52,25,against borax buffer of pK 9.234,O,Uncertain,S40,, Other measurements: H42,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp8138,Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21,"InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3",pKaH1,1.78,,against borax buffer of pK 9.234,,,S1,, Other measurements: H42,Thymol Blue,"['chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp8139,C/C=N/NC(N)=O,"InChI=1S/C3H7N3O/c1-2-5-6-3(4)7/h2H,1H3,(H3,4,6,7)/b5-2+",pKaH1,1.1,25,From variation of hydrolysis constant with pH,Analysis,Uncertain,C25,,,Acetaldehyde semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1']",3,,perrin_supp,,AH,, +perrin_supp8140,CC(C)=NNC(N)=O,"InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)",pKaH1,1.33,25,From variation of hydrolysis constant with pH,,Uncertain,C25,,,Acetone semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8142,NC(=O)N/N=C/c1ccccc1,"InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+",pKaH1,0.96,25,From variation of hydrolysis constant with pH,Analysis,Uncertain,C25,,,Benzaldehyde semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2",pKaH1,7.19,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2",pKaH2,4.85,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2",pKaH3,3.32,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8155,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2",pKaH4,2.85,20,I=0.1,,Uncertain,A35,,,"ethylenediamine, N,N,N',N'-tetrakis-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8156,NC(=O)N/N=C/c1ccco1,"InChI=1S/C6H7N3O2/c7-6(10)9-8-4-5-2-1-3-11-5/h1-4H,(H3,7,9,10)/b8-4+",pKaH1,1.44,25,"From variation of hydrolysis +constant with pH",Analysis,Uncertain,C25,,,Furfural semicarbazone,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8158,CN=C(NC)NC(C)=O,"InChI=1S/C5H11N3O/c1-4(9)8-5(6-2)7-3/h1-3H3,(H2,6,7,8,9)",pKaH1,7.5,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, N-acetyl-N',N""-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8159,CN=C(N(C)C)N(C)C(C)=O,InChI=1S/C7H15N3O/c1-6(11)10(5)7(8-2)9(3)4/h1-5H3,pKaH1,9.1,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, N-acetyl-N,N',N',N""-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8160,CC(=O)N=C(N(C)C)N(C)C,InChI=1S/C7H15N3O/c1-6(11)8-7(9(2)3)10(4)5/h1-5H3,pKaH1,7.5,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, N-acetyl-N',N',N"",N""-tetramethyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8161,CN=C(NC)N(C)C(C)=O,"InChI=1S/C6H13N3O/c1-5(10)9(4)6(7-2)8-3/h1-4H3,(H,7,8)",pKaH1,8.93,25,C=0.01M,E3bg,Approximate,M7,,,"guanidine, acetyl-N,N',N""-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8164,CC(=O)NC(=N)NC(C)=O,"InChI=1S/C5H9N3O2/c1-3(9)7-5(6)8-4(2)10/h1-2H3,(H3,6,7,8,9,10)",pKaH1,4.93,23,I=0.01,E3bg,Approximate,T9,,,"guanidine, N,N'-diacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8165,CN(C)C(N)=N[N+](=O)[O-],"InChI=1S/C3H8N4O2/c1-6(2)3(4)5-7(8)9/h1-2H3,(H2,4,5)",pKaH1,-2.1,not_stated,In aq. HNO3 solutions,NMR,Uncertain,P48,,,"guanidine, 1,1-dimethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HNO3 +perrin_supp8166,CONC(=N)N,"InChI=1S/C2H7N3O/c1-6-5-2(3)4/h1H3,(H4,3,4,5)",pKaH1,7.46,23,C=0.05m,E3bg,Uncertain,B62,,,"guanidine, N-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,23+2, +perrin_supp8167,CNC(N)=N[N+](=O)[O-],"InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)",pKaH1,-1.7,not_stated,In aq. HNO3 solutions,NMR,Uncertain,P48,,,"guanidine, 1-methyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,HNO3 +perrin_supp8169,CN(C)C(=N[N+](=O)[O-])N(C)C,InChI=1S/C5H12N4O2/c1-7(2)5(8(3)4)6-9(10)11/h1-4H3,pKaH1,-0.82,not_stated,"In aq. H2SO4 solutions, Ho"" scale",O6,Uncertain,P48,,,"guanidine, 1,1,3,3-tetramethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8169,CN(C)C(=N[N+](=O)[O-])N(C)C,InChI=1S/C5H12N4O2/c1-7(2)5(8(3)4)6-9(10)11/h1-4H3,pKaH1,-0.75,not_stated,In aq. HNO3 solution,NMR,Uncertain,P48,,,"guanidine, 1,1,3,3-tetramethyl-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,,HNO3 +perrin_supp8172,CC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1,"InChI=1S/C11H15N3O3/c1-7(15)13-14-11(17)10(12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1",pKaH1,6.93,25,,E3bg,Uncertain,K43,,,"hydrazine, 1-acetyl-2-(L-tyrosyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,25(?), +perrin_supp8173,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pKaH1,2.97,24,"C=0.01M, ""mixed"" constant",E3bg,Uncertain,W5,,,"hydrazine, benzoyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,24+1, +perrin_supp8174,NCC(=O)NCC(=O)NNC(=O)c1ccccc1,"InChI=1S/C11H14N4O3/c12-6-9(16)13-7-10(17)14-15-11(18)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H,13,16)(H,14,17)(H,15,18)",pKaH1,7.73,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-benzoyl-2-glycylglycyl-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, +perrin_supp8174,NCC(=O)NCC(=O)NNC(=O)c1ccccc1,"InChI=1S/C11H14N4O3/c12-6-9(16)13-7-10(17)14-15-11(18)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H,13,16)(H,14,17)(H,15,18)",pKa1,9.3,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-benzoyl-2-glycylglycyl-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, +perrin_supp8176,NC(Cc1ccccc1)C(=O)NNC(=O)c1ccccc1,"InChI=1S/C16H17N3O2/c17-14(11-12-7-3-1-4-8-12)16(21)19-18-15(20)13-9-5-2-6-10-13/h1-10,14H,11,17H2,(H,18,20)(H,19,21)",pKaH1,6.76,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-(N-benzoyl)-2-(DL-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, +perrin_supp8176,NC(Cc1ccccc1)C(=O)NNC(=O)c1ccccc1,"InChI=1S/C16H17N3O2/c17-14(11-12-7-3-1-4-8-12)16(21)19-18-15(20)13-9-5-2-6-10-13/h1-10,14H,11,17H2,(H,18,20)(H,19,21)",pKa1,9.6,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-(N-benzoyl)-2-(DL-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, +perrin_supp8177,NNCc1ccccc1,"InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2",pKaH1,6.83,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, benzyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8179,Cc1ccc(NN)cc1Br,"InChI=1S/C7H9BrN2/c1-5-2-3-6(10-9)4-7(5)8/h2-4,10H,9H2,1H3",pKaH1,5.14,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, (3-bromo-4-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8180,Cc1cc(NN)ccc1Br,"InChI=1S/C7H9BrN2/c1-5-4-6(10-9)2-3-7(5)8/h2-4,10H,9H2,1H3",pKaH1,5.2,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, (4-bromo-3-methyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8181,Cc1ccc(N(C)N)c(Br)c1,"InChI=1S/C8H11BrN2/c1-6-3-4-8(11(2)10)7(9)5-6/h3-5H,10H2,1-2H3",pKaH1,4.95,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(2-bromo-4-methyl)phenyl-1-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8182,Cc1ccc(N(C)N)cc1Br,"InChI=1S/C8H11BrN2/c1-6-3-4-7(11(2)10)5-8(6)9/h3-5H,10H2,1-2H3",pKaH1,4.62,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(3-bromo-4-methyl)phenyl-1-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8183,NN(Br)c1ccccc1,"InChI=1S/C6H7BrN2/c7-9(8)6-4-2-1-3-5-6/h1-5H,8H2",pKaH1,4.54,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-bromo)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8184,NNc1cccc(Br)c1,"InChI=1S/C6H7BrN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKaH1,4.84,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-bromo)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8185,NNc1ccc(Br)cc1,"InChI=1S/C6H7BrN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH1,5.05,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-bromo)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8185,NNc1ccc(Br)cc1,"InChI=1S/C6H7BrN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH1,-5.6,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (4-bromo)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8186,CN(N)c1ccccc1Br,"InChI=1S/C7H9BrN2/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,9H2,1H3",pKaH1,4.68,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(o-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8187,CN(N)c1cccc(Br)c1,"InChI=1S/C7H9BrN2/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,9H2,1H3",pKaH1,4.3,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8188,CN(N)c1ccc(Br)cc1,"InChI=1S/C7H9BrN2/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,9H2,1H3",pKaH1,4.62,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-bromophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8189,NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C10H13N3O3/c11-13-9(14)6-12-10(15)16-7-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,15)(H,13,14)",pKaH1,2.75,24,"C=0.01M, ""mixed"" constant",E3bg,Uncertain,W5,,,"hydrazine, 1-(carbobenzoxyglycyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, +perrin_supp8190,NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C12H16N4O4/c13-16-11(18)7-14-10(17)6-15-12(19)20-8-9-4-2-1-3-5-9/h1-5H,6-8,13H2,(H,14,17)(H,15,19)(H,16,18)",pKaH1,2.7,24,"C=0.01M, ""mixed"" constant",E3bg,Uncertain,W5,,,"hydrazine, 1-(carbobenzoxyglycylglycyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,24+1, +perrin_supp8191,NC(Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C21H25N5O5/c22-17(11-15-7-3-1-4-8-15)20(29)26-25-19(28)13-23-18(27)12-24-21(30)31-14-16-9-5-2-6-10-16/h1-10,17H,11-14,22H2,(H,23,27)(H,24,30)(H,25,28)(H,26,29)",pKaH1,6.65,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycylglycyl-2-(DL-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, +perrin_supp8191,NC(Cc1ccccc1)C(=O)NNC(=O)CNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C21H25N5O5/c22-17(11-15-7-3-1-4-8-15)20(29)26-25-19(28)13-23-18(27)12-24-21(30)31-14-16-9-5-2-6-10-16/h1-10,17H,11-14,22H2,(H,23,27)(H,24,30)(H,25,28)(H,26,29)",pKa1,9.54,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycylglycyl-2-(DL-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, +perrin_supp8192,N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C19H22N4O4/c20-16(11-14-7-3-1-4-8-14)18(25)23-22-17(24)12-21-19(26)27-13-15-9-5-2-6-10-15/h1-10,16H,11-13,20H2,(H,21,26)(H,22,24)(H,23,25)/t16-/m0/s1",pKaH1,6.67,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycyl-2-(L-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, +perrin_supp8192,N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C19H22N4O4/c20-16(11-14-7-3-1-4-8-14)18(25)23-22-17(24)12-21-19(26)27-13-15-9-5-2-6-10-15/h1-10,16H,11-13,20H2,(H,21,26)(H,22,24)(H,23,25)/t16-/m0/s1",pKa1,9.7,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycyl-2-(L-phenylalanyl)-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, +perrin_supp8193,CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C15H22N4O4/c1-10(2)13(16)14(21)19-18-12(20)8-17-15(22)23-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9,16H2,1-2H3,(H,17,22)(H,18,20)(H,19,21)/t13-/m1/s1",pKaH1,7.08,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycyl-2-(D-valyl)-",['manual_no_smiles'],1,,perrin_supp,,AH,24+1, +perrin_supp8193,CC(C)[C@@H](N)C(=O)NNC(=O)CNC(=O)OCc1ccccc1,"InChI=1S/C15H22N4O4/c1-10(2)13(16)14(21)19-18-12(20)8-17-15(22)23-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9,16H2,1-2H3,(H,17,22)(H,18,20)(H,19,21)/t13-/m1/s1",pKa1,9.8,24,"C=0.01M, ""mixed"" constants",E3bg,Uncertain,W5,,,"hydrazine, 1-carbobenzoxyglycyl-2-(D-valyl)-",['manual_no_smiles'],1,,perrin_supp,,A,24+1, +perrin_supp8195,NNc1ccccc1C(=O)O,"InChI=1S/C7H8N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-4,9H,8H2,(H,10,11)",pKaH1,3.45,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-carboxy)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8196,NNc1cccc(C(=O)O)c1,"InChI=1S/C7H8N2O2/c8-9-6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11)",pKaH1,3.54,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-carboxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8197,NNc1ccc(C(=O)O)cc1,"InChI=1S/C7H8N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)",pKaH1,4.13,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-carboxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8198,CN(N)c1ccccc1C(=O)O,"InChI=1S/C8H10N2O2/c1-10(9)7-5-3-2-4-6(7)8(11)12/h2-5H,9H2,1H3,(H,11,12)",pKaH1,2.63,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(o-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8199,CN(N)c1cccc(C(=O)O)c1,"InChI=1S/C8H10N2O2/c1-10(9)7-4-2-3-6(5-7)8(11)12/h2-5H,9H2,1H3,(H,11,12)",pKaH1,2.9,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8200,CN(N)c1ccc(C(=O)O)cc1,"InChI=1S/C8H10N2O2/c1-10(9)7-4-2-6(3-5-7)8(11)12/h2-5H,9H2,1H3,(H,11,12)",pKaH1,3.41,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-carboxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8201,NN(Cl)c1ccccc1,"InChI=1S/C6H7ClN2/c7-9(8)6-4-2-1-3-5-6/h1-5H,8H2",pKaH1,4.65,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-chloro)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8202,NNc1cccc(Cl)c1,"InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKaH1,4.78,25,In aq. H2SO4 solutions,O2,Approximate,F7,,,"hydrazine, (3-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8202,NNc1cccc(Cl)c1,"InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKaH1,4.92,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8202,NNc1cccc(Cl)c1,"InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKaH2,-8.9,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (3-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8203,NNc1ccc(Cl)cc1,"InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH1,4.96,25,In aq. H2SO4 solutions,O2,Approximate,F7,,,"hydrazine, (4-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8203,NNc1ccc(Cl)cc1,"InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH1,5.1,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8203,NNc1ccc(Cl)cc1,"InChI=1S/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKaH2,-6.1,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (4-chloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8204,CN(N)c1ccccc1Cl,"InChI=1S/C7H9ClN2/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,9H2,1H3",pKaH1,4.78,25,C=0.001M1,E3dg,Approximate,S56,,,"hydrazine, 1-(o-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8205,CN(N)c1cccc(Cl)c1,"InChI=1S/C7H9ClN2/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,9H2,1H3",pKaH1,4.43,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8206,CN(N)c1ccc(Cl)cc1,"InChI=1S/C7H9ClN2/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,9H2,1H3",pKaH1,4.64,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-chlorophenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8207,N#CCCNN,"InChI=1S/C3H7N3/c4-2-1-3-6-5/h6H,1,3,5H2",pKaH1,5.91,25,"I=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2-cyano)ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8208,N#Cc1cccc(NN)c1,"InChI=1S/C7H7N3/c8-5-6-2-1-3-7(4-6)10-9/h1-4,10H,9H2",pKaH1,4.47,25,"pKb, extrapolated from dioxan-water values",O5,Approximate,F7,,,"hydrazine, (3-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,from dioxan-water +perrin_supp8208,N#Cc1cccc(NN)c1,"InChI=1S/C7H7N3/c8-5-6-2-1-3-7(4-6)10-9/h1-4,10H,9H2",pKb,9.5,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, (3-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,,from dioxan-water +perrin_supp8209,N#Cc1ccc(NN)cc1,"InChI=1S/C7H7N3/c8-5-6-1-3-7(10-9)4-2-6/h1-4,10H,9H2",pKaH1,4.25,25,"pKb, extrapolated from dioxan-water values",O5,Approximate,F7,,,"hydrazine, (4-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,from dioxan-water +perrin_supp8209,N#Cc1ccc(NN)cc1,"InChI=1S/C7H7N3/c8-5-6-1-3-7(10-9)4-2-6/h1-4,10H,9H2",pKb,10.02,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, (4-cyano)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,B,,from dioxan-water +perrin_supp8210,CN(N)c1ccc(Br)cc1Br,"InChI=1S/C7H8Br2N2/c1-11(10)7-3-2-5(8)4-6(7)9/h2-4H,10H2,1H3",pKaH1,4.65,25,C=0.001M1 1,E3dg,Approximate,S56,,,"hydrazine, 1-(2,4-dibromo)phenyl-1-methyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8211,NNc1ccc(Cl)cc1Cl,"InChI=1S/C6H6Cl2N2/c7-4-1-2-6(10-9)5(8)3-4/h1-3,10H,9H2",pKaH1,4.3,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, (2,4-dichloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8212,NNc1cc(Cl)ccc1Cl,"InChI=1S/C6H6Cl2N2/c7-4-1-2-5(8)6(3-4)10-9/h1-3,10H,9H2",pKaH1,4.44,25,I=0.001M,E3dg,Approximate,S56,,,"hydrazine, (2,5-dichloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8213,NNc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H6Cl2N2/c7-5-2-1-4(10-9)3-6(5)8/h1-3,10H,9H2",pKaH1,4.8,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, (3,4-dichloro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8215,Cc1ccc(NN)c(C)c1,"InChI=1S/C8H12N2/c1-6-3-4-8(10-9)7(2)5-6/h3-5,10H,9H2,1-2H3",pKaH1,5.72,25,C=0.001M200,E3dg,Approximate,S56,,,"hydrazine, (2,4-dimethyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8216,CCOC(=O)CNN,"InChI=1S/C4H10N2O2/c1-2-8-4(7)3-6-5/h6H,2-3,5H2,1H3",pKaH1,5.97,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, ethoxycarbonylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8217,CCOC(=O)N(N)c1ccccc1,"InChI=1S/C9H12N2O2/c1-2-13-9(12)11(10)8-6-4-3-5-7-8/h3-7H,2,10H2,1H3",pKaH1,4.66,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-ethoxycarbonyl)phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8218,CCOC(=O)c1cccc(NN)c1,"InChI=1S/C9H12N2O2/c1-2-13-9(12)7-4-3-5-8(6-7)11-10/h3-6,11H,2,10H2,1H3",pKaH1,4.81,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-ethoxycarbonyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8219,CCOC(=O)c1ccc(NN)cc1,"InChI=1S/C9H12N2O2/c1-2-13-9(12)7-3-5-8(11-10)6-4-7/h3-6,11H,2,10H2,1H3",pKaH1,4.65,25,Extrapolation from dioxan/water mixtures,E3dg,Approximate,S55,,,"hydrazine, (4-ethoxycarbonyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,,from dioxan/water +perrin_supp8220,CCOC(=O)c1ccccc1N(C)N,"InChI=1S/C10H14N2O2/c1-3-14-10(13)8-6-4-5-7-9(8)12(2)11/h4-7H,3,11H2,1-2H3",pKaH1,4.91,25,C=0.001M,E3dg,Uncertain,S56,,,"hydrazine, 1-(o-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8221,CCOC(=O)c1cccc(N(C)N)c1,"InChI=1S/C10H14N2O2/c1-3-14-10(13)8-5-4-6-9(7-8)12(2)11/h4-7H,3,11H2,1-2H3",pKaH1,4.45,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8222,CCOC(=O)c1ccc(N(C)N)cc1,"InChI=1S/C10H14N2O2/c1-3-14-10(13)8-4-6-9(7-5-8)12(2)11/h4-7H,3,11H2,1-2H3",pKaH1,4.15,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-ethoxycarbonylphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8223,CCON(N)c1ccccc1,"InChI=1S/C8H12N2O/c1-2-11-10(9)8-6-4-3-5-7-8/h3-7H,2,9H2,1H3",pKaH1,5.36,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-ethoxy)phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8224,CCOc1cccc(NN)c1,"InChI=1S/C8H12N2O/c1-2-11-8-5-3-4-7(6-8)10-9/h3-6,10H,2,9H2,1H3",pKaH1,5.14,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-ethoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8225,CCOc1ccc(NN)cc1,"InChI=1S/C8H12N2O/c1-2-11-8-5-3-7(10-9)4-6-8/h3-6,10H,2,9H2,1H3",pKaH1,5.59,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-ethoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8229,CCN(N)c1ccccc1,"InChI=1S/C8H12N2/c1-2-10(9)8-6-4-3-5-7-8/h3-7H,2,9H2,1H3",pKaH1,5.16,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-ethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8230,NNCCO,"InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2",pKaH1,7.12,25,"I=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2-hydroxy)ethyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8231,NNc1cccc(I)c1,"InChI=1S/C6H7IN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",pKb,9.23,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, 3-iodophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,,from dioxan-water +perrin_supp8232,NNc1ccc(I)cc1,"InChI=1S/C6H7IN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2",pKb,9.1,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, 4-iodophenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,,from dioxan-water +perrin_supp8233,COc1ccccc1NN,"InChI=1S/C7H10N2O/c1-10-7-5-3-2-4-6(7)9-8/h2-5,9H,8H2,1H3",pKaH1,5.53,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-methoxy)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8234,COc1cccc(NN)c1,"InChI=1S/C7H10N2O/c1-10-7-4-2-3-6(5-7)9-8/h2-5,9H,8H2,1H3",pKaH1,5.3,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-methoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8235,COc1ccc(NN)cc1,"InChI=1S/C7H10N2O/c1-10-7-4-2-6(9-8)3-5-7/h2-5,9H,8H2,1H3",pKaH1,5.71,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-methoxy)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8236,COc1ccccc1N(C)N,"InChI=1S/C8H12N2O/c1-10(9)7-5-3-4-6-8(7)11-2/h3-6H,9H2,1-2H3",pKaH1,5.42,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(o-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8237,COc1cccc(N(C)N)c1,"InChI=1S/C8H12N2O/c1-10(9)7-4-3-5-8(6-7)11-2/h3-6H,9H2,1-2H3",pKaH1,4.9,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(m-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8238,COc1ccc(N(C)N)cc1,"InChI=1S/C8H12N2O/c1-10(9)7-3-5-8(11-2)6-4-7/h3-6H,9H2,1-2H3",pKaH1,5.6,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-(p-methoxyphenyl)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8239,CNN(N)c1ccccc1,"InChI=1S/C7H11N3/c1-9-10(8)7-5-3-2-4-6-7/h2-6,9H,8H2,1H3",pKaH2,-4.8,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, α-methylaminophenyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8240,Cc1ccc(N(C)N)c(C)c1,"InChI=1S/C9H14N2/c1-7-4-5-9(11(3)10)8(2)6-7/h4-6H,10H2,1-3H3",pKaH1,6.03,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(2,4-dimethyl)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8241,CN(N)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H9N3O2/c1-9(8)6-4-2-3-5-7(6)10(11)12/h2-5H,8H2,1H3",pKaH1,4.32,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(2-nitro)phenyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8242,CN(N)c1ccccc1,"InChI=1S/C7H10N2/c1-9(8)7-5-3-2-4-6-7/h2-6H,8H2,1H3",pKaH1,4.98,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8243,Cc1ccccc1NN,"InChI=1S/C7H10N2/c1-6-4-2-3-5-7(6)9-8/h2-5,9H,8H2,1H3",pKaH1,5.32,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-methyl)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8244,Cc1cccc(NN)c1,"InChI=1S/C7H10N2/c1-6-3-2-4-7(5-6)9-8/h2-5,9H,8H2,1H3",pKaH1,5.26,25,C=0.001M,O2,Approximate,F7,,,"hydrazine, (3-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8244,Cc1cccc(NN)c1,"InChI=1S/C7H10N2/c1-6-3-2-4-7(5-6)9-8/h2-5,9H,8H2,1H3",pKaH1,5.43,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8245,Cc1ccc(NN)cc1,"InChI=1S/C7H10N2/c1-6-2-4-7(9-8)5-3-6/h2-5,9H,8H2,1H3",pKaH1,5.32,25,C=0.001M,O2,Approximate,F7,,,"hydrazine, (4-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8245,Cc1ccc(NN)cc1,"InChI=1S/C7H10N2/c1-6-2-4-7(9-8)5-3-6/h2-5,9H,8H2,1H3",pKaH1,5.49,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-methyl)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8246,CN(N)c1ccc([SH](=O)=O)cc1,"InChI=1S/C7H10N2O2S/c1-9(8)6-2-4-7(5-3-6)12(10)11/h2-5,12H,8H2,1H3",pKaH1,2.03,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(4-sulphonylphenyl)-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8247,Cc1ccccc1N(C)N,"InChI=1S/C8H12N2/c1-7-5-3-4-6-8(7)10(2)9/h3-6H,9H2,1-2H3",pKaH1,5.29,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8248,Cc1cccc(N(C)N)c1,"InChI=1S/C8H12N2/c1-7-4-3-5-8(6-7)10(2)9/h3-6H,9H2,1-2H3",pKaH1,5.09,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8249,Cc1ccc(N(C)N)cc1,"InChI=1S/C8H12N2/c1-7-3-5-8(6-4-7)10(2)9/h3-6H,9H2,1-2H3",pKaH1,5.3,25,C=0.001M,E3dg,Approximate,S56,,,"hydrazine, 1-methyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8250,NNc1cccc2ccccc12,"InChI=1S/C10H10N2/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12H,11H2",pKaH1,5.06,25,,O5,Approximate,F7,,,"hydrazine, naphthyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8251,NNc1ccccc1[N+](=O)[O-],"InChI=1S/C6H7N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4,8H,7H2",pKaH1,3.5,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-nitro)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8251,NNc1ccccc1[N+](=O)[O-],"InChI=1S/C6H7N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4,8H,7H2",pKaH2,-7.7,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (2-nitro)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,,H2SO4 +perrin_supp8252,NNc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2",pKaH1,4.39,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8252,NNc1cccc([N+](=O)[O-])c1,"InChI=1S/C6H7N3O2/c7-8-5-2-1-3-6(4-5)9(10)11/h1-4,8H,7H2",pKaH1,4.36,25,C=0.001M,O5,Approximate,F7,,,"hydrazine, (3-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8253,NNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2",pKaH1,3.7,25,In aq. H2SO4 solutions,O5,Approximate,F7,,,"hydrazine, (4-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8253,NNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2",pKaH1,3.94,25,extrapolation from dioxan-water mixtures,E3dg,Uncertain,S55,,,"hydrazine, (4-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8253,NNc1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2",pKaH2,-9.2,20,In aq. H2SO4 solutions,O6,Uncertain,B70,,,"hydrazine, (4-nitro)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,,H2SO4 +perrin_supp8254,NNCC(F)(F)C(F)(F)C(F)(F)C(F)F,"InChI=1S/C5H6F8N2/c6-2(7)4(10,11)5(12,13)3(8,9)1-15-14/h2,15H,1,14H2",pKaH1,5.34,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2,2,3,3,4,4,5,5-octafluoro)pentyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8255,NNc1ccc(Oc2ccccc2)cc1,"InChI=1S/C12H12N2O/c13-14-10-6-8-12(9-7-10)15-11-4-2-1-3-5-11/h1-9,14H,13H2",pKb,8.64,not_stated,"pKb, extrapolated from dioxan-water values",not stated,Uncertain,W13a,,,"hydrazine, 4-phenoxyphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,B,,from dioxan-water +perrin_supp8256,NNc1ccccc1,"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",pKaH1,5.2,25,In aq. H2SO4 solutions,"O2, O5",Approximate,F7,," Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8256,NNc1ccccc1,"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",pKaH1,5.27,25,C=0.001M,E3dg,Approximate,S55,," Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8256,NNc1ccccc1,"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",pKaH2,-5.2,20,In aq. H2SO4 solutions,O6,Uncertain,B70,," Other measurements: A28, V4","hydrazine, phenyl-","['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,,H2SO4 +perrin_supp8257,NNCCOc1ccccc1,"InChI=1S/C8H12N2O/c9-10-6-7-11-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",pKaH1,6.8,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2-phenyloxy)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8258,C#CCNN,"InChI=1S/C3H6N2/c1-2-3-5-4/h1,5H,3-4H2",pKaH1,5.46,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, prop-2-ynyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8259,NNc1ccccc1S(=O)(=O)O,"InChI=1S/C6H8N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)",pKaH1,2.33,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (2-sulpho)phenyl-",['manual_inconsistent'],1,,perrin_supp,,AH,, +perrin_supp8260,NNc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H8N2O3S/c7-8-5-2-1-3-6(4-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)",pKaH1,2.43,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (3-sulpho)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8261,NNc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H8N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)",pKaH1,2.61,25,C=0.001M,E3dg,Approximate,S55,,,"hydrazine, (4-sulpho)phenyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8262,CC(NN)C(F)(F)C(F)F,"InChI=1S/C4H8F4N2/c1-2(10-9)4(7,8)3(5)6/h2-3,10H,9H2,1H3",pKaH1,5.59,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2,2,3,3-tetrafluoro-1-methyl)propyl-",['manual_no_smiles'],1,,perrin_supp,,AH,, +perrin_supp8263,NNCC(F)(F)F,"InChI=1S/C2H5F3N2/c3-2(4,5)1-7-6/h7H,1,6H2",pKaH1,5.38,25,"C=0.0025M, as hydrochloride",E3bg,Approximate,P43,,,"hydrazine, (2,2,2-trifluoro)ethyl-","['OPSIN_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8265,CC[As](=O)(CC)c1ccccc1,"InChI=1S/C10H15AsO/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",pKaH1,2.95,20,C=0.01M,E3bg,Approximate,C11a,,,Phenyldiethylarsine oxide,"['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp8266,CC[As](=O)(CC)c1ccc(Br)cc1,"InChI=1S/C10H14AsBrO/c1-3-11(13,4-2)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3",pKaH1,2.81,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8267,CC[As](=O)(CC)c1ccc(Cl)cc1,"InChI=1S/C10H14AsClO/c1-3-11(13,4-2)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3",pKaH1,2.79,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8268,CC[As](=O)(CC)c1ccc(N(C)C)cc1,"InChI=1S/C12H20AsNO/c1-5-13(15,6-2)11-7-9-12(10-8-11)14(3)4/h7-10H,5-6H2,1-4H3",pKaH1,3.61,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8269,CC[As](=O)(CC)c1ccccc1OC,"InChI=1S/C11H17AsO2/c1-4-12(13,5-2)10-8-6-7-9-11(10)14-3/h6-9H,4-5H2,1-3H3",pKaH1,3.39,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, o-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8270,CC[As](=O)(CC)c1ccc(OC)cc1,"InChI=1S/C11H17AsO2/c1-4-12(13,5-2)10-6-8-11(14-3)9-7-10/h6-9H,4-5H2,1-3H3",pKaH1,3.04,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, p-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8271,CC[As](=O)(CC)c1ccc(C)cc1,"InChI=1S/C11H17AsO/c1-4-12(13,5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3",pKaH1,3.15,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8272,CC[As](=O)(CC)c1ccccc1[N+](=O)[O-],"InChI=1S/C10H14AsNO3/c1-3-11(13,4-2)9-7-5-6-8-10(9)12(14)15/h5-8H,3-4H2,1-2H3",pKaH1,2.15,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, o-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8273,CC[As](=O)(CC)c1cccc([N+](=O)[O-])c1,"InChI=1S/C10H14AsNO3/c1-3-11(13,4-2)9-6-5-7-10(8-9)12(14)15/h5-8H,3-4H2,1-2H3",pKaH1,1.91,20,C=0.01M,E3bg,Uncertain,C11a,,,"phenyldiethylarsine oxide, m-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8274,CC[As](=O)(CC)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H14AsNO3/c1-3-11(13,4-2)9-5-7-10(8-6-9)12(14)15/h5-8H,3-4H2,1-2H3",pKaH1,2.32,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldiethylarsine oxide, p-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8275,CCC[As](=O)(CCC)c1ccccc1,"InChI=1S/C12H19AsO/c1-3-10-13(14,11-4-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3",pKaH1,3,20,C=0.01M,E3bg,Approximate,C11a,,,Phenyldi-n-propylarsine oxide,"['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8276,CCC[As](=O)(CCC)c1ccc(C)cc1,"InChI=1S/C13H21AsO/c1-4-10-14(15,11-5-2)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3",pKaH1,3.06,20,C=0.01M,E3bg,Approximate,C11a,,,"phenyldi-n-propylarsine oxide, p-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,perrin_supp,,AH,, +perrin_supp8279,C/C(=N\NC(N)=O)C(=O)O,"InChI=1S/C4H7N3O3/c1-2(3(8)9)6-7-4(5)10/h1H3,(H,8,9)(H3,5,7,10)/b6-2+",pKaH1,0.59,25,From variation of hydrolysis constant with pH,Analysis,Uncertain,C25,,,Pyruvic acid semicarbazone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,perrin_supp,,AH,, +perrin_supp8280,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,3.65,not_stated,"I=0.5, titration of hydrochloride",E3ag,Uncertain,C32,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8280,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,4.26,0,"C=0.1M, corrected from I=0.08 pH at half-neutralisation taken",E3bg,Uncertain,B32,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8280,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,3.52,24,"C=0.1M, corrected from I=0.08 pH at half-neutralisation taken",E3bg,Uncertain,B32,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8280,NNC(N)=O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,2.9,40.2,Hydrolysis of methyl acetate,CAT.,Uncertain,W22,,,Semicarbazide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8290,O=[As](c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C18H15AsO/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H",pKaH1,2.1,20,C=0.01M,E3bg,Uncertain,C11a,,,Triphenylarsine oxide,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8293,Nc1ccccc(=O)c1,"InChI=1S/C7H7NO/c8-6-3-1-2-4-7(9)5-6/h1-5H,8H2",pKaH1,3.46,20,No details,,Uncertain,S23,,,"tropone, 3-amino-","['chemaxon_name1', 'manual_only_one']",2,,perrin_supp,,AH,, +perrin_supp8294,NC(N)=O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",pKaH1,0.18,not_stated,,O2,Uncertain,P8,,,Urea,"['OPSIN_name1', 'chemaxon_name1', 'cirpy_name1', 'pubchem_name1']",4,,perrin_supp,,AH,, +perrin_supp8296,NC(=O)Nc1ccccc1,"InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)",pKaH1,-1.45,25,"HA scale, aq. H2SO4 solutions",O6,Uncertain,E3,,,"urea, N-phenyl-","['OPSIN_name1', 'chemaxon_name1', 'pubchem_name1']",3,,perrin_supp,,AH,,H2SO4 +serjeant2001,C=O,InChI=1S/CH2O/c1-2/h1H2,pKa1,13.27,25,(pK of hydrate),C3,Approximate,B54,,,Methanal,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formaldehyde,serjeant,,A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.737,25,m=0.0003-0.05,"C2, R1b",Reliable,B53,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.739,25,m=0.0003-0.05,E1e,Reliable,P87,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.71,25,m=0.0003-0.05,O2,Approximate,B50,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.76,25,m=0.0003-0.05,"C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.56,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.75,25,"I=1.0(KCl), mixed constant",E3bg,Uncertain,G24,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,4.2,25,"I=1.0(KCl), mixed constant",E3bg,Uncertain,G24,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,,D2O +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.75,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,,D2O +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,4.21,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,,D2O +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.772,25,Methanoic acid-d. m=0.0003-0.05,"C2, R1b",Reliable,B53,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.76,25,Methanoic acid-d,O2,Approximate,B50,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,,A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.61,25,"m=0.0003-0.05 +P=1000 (atm)","C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,1000 (atm),A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.49,25,"m=0.0003-0.05 +P=2000 (atm)","C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,2000 (atm),A,, +serjeant2002,O=CO,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",pKa1,3.38,25,"m=0.0003-0.05 +P=3000 (atm)","C1, R4",Uncertain,H7,,,Methanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Formic acid,serjeant,3000 (atm),A,, +serjeant2003,O=COO,"InChI=1S/CH2O3/c2-1-4-3/h1,3H",pKa1,7.1,19.5,C=0.1,E3bg,Uncertain,E27,,,Peroxymethanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",5,Performic acid,serjeant,,A,, +serjeant2004,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKa1,15.5,25,,C3,Uncertain,B8,,,Methanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2004,CO,"InChI=1S/CH4O/c1-2/h2H,1H3",pKa1,15.09,25,,KIN,Uncertain,M126,,,Methanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2005,COO,"InChI=1S/CH4O2/c1-3-2/h2H,1H3",pKa1,11.5,20,,O5,Uncertain,E27,,,Methyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2006,CS,"InChI=1S/CH4S/c1-2/h2H,1H3",pKa1,10.33,25,"1% ethanol, gas solubility method",,Uncertain,K57,,,Methanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.14,20,"In aqueous HClO4, Ho scale",O6,Uncertain,T58a,,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,HClO4 +serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.06,25.5,Mixed constant,O5,Uncertain,H5,,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.05,9.6,Mixed constant,O5,Uncertain,H5,,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.23,5,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.17,20,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.11,40,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2007,O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-],InChI=1S/CHN3O6/c5-2(6)1(3(7)8)4(9)10/h1H,pKa1,0.02,60,"In aqueous HC, Ho scale",O6,Uncertain,"N39, S82",Thermodynamic quantities are derived from the results,,"methane, trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.63,20,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.72,5,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.6,20,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.51,40,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.43,60,I=0.06,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2008,O=[N+]([O-])C[N+](=O)[O-],InChI=1S/CH2N2O4/c4-2(5)1-3(6)7/h1H2,pKa1,3.57,25,I=0.06,O5,Approximate,A7,,,"methane, dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2009,C[N+](=O)[O-],InChI=1S/CH3NO2/c1-2(3)4/h1H3,pKa1,10.45,10,"C=0.005-0.017, mixed constant",E3bg,Approximate,T67,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2009,C[N+](=O)[O-],InChI=1S/CH3NO2/c1-2(3)4/h1H3,pKa1,10.33,18,"C=0.005-0.017, mixed constant",E3bg,Approximate,T67,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2009,C[N+](=O)[O-],InChI=1S/CH3NO2/c1-2(3)4/h1H3,pKa1,10.21,25,"C=0.005-0.017, mixed constant",E3bg,Approximate,T67,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2009,C[N+](=O)[O-],InChI=1S/CH3NO2/c1-2(3)4/h1H3,pKa1,10.24,25,"C=0.005-0.017, mixed constant",E3bg,Approximate,W22,,,"methane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2010,O=CNO,"InChI=1S/CH3NO2/c3-1-2-4/h1,4H,(H,2,3)",pKa1,8.65,,I=0.2(NaCl),E3bg,Uncertain,C72,,,Methanohydroxamic acid,['manual_inconsistent'],1,Formohydroxamic acid,serjeant,,A,, +serjeant2011,NC(=S)S,"InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)",pKa1,2.95,25,C=0.002-0.01,C2,Approximate,G4,,,"methanedithioic acid, amino-",['manual_inconsistent'],1,Dithiocarbamic acid,serjeant,,A,, +serjeant2012,O=S(O)CO,"InChI=1S/CH4O3S/c2-1-5(3)4/h2H,1H2,(H,3,4)",pKa1,1.65,20,"C=0.1, mixed constant",E3bg,Approximate,R54,,,"methanesulfinic acid, hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2013,O=C(O)[GeH3],"InChI=1S/CH4GeO2/c2-1(3)4/h2H3,(H,3,4)",pKa1,3.5,25,Compound decomposes,E3bg,Uncertain,K71,,,"ethanoic acid, 2-germa-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2014,CS(=O)(=O)O,"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",pKa1,-1.86,25,,RAM,Uncertain,C64,,,Methanesulfonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2014,CS(=O)(=O)O,"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",pKa1,-1.2,25,,NMR,Uncertain,C77,,,Methanesulfonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2015,O=C(P(=O)(O)O)P(=O)(O)O,"InChI=1S/CH4O7P2/c2-1(9(3,4)5)10(6,7)8/h(H2,3,4,5)(H2,6,7,8)",pKa3,5.81,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_nickname1']",3,Carbonyldiphosphonic acid,serjeant,,A,, +serjeant2015,O=C(P(=O)(O)O)P(=O)(O)O,"InChI=1S/CH4O7P2/c2-1(9(3,4)5)10(6,7)8/h(H2,3,4,5)(H2,6,7,8)",pKa4,8.42,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_nickname1']",3,Carbonyldiphosphonic acid,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.87,15,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.19,15,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.12,25,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.29,25,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.29,45,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.23,45,I=0.2(NH4ClO4),,,B106,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.41,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D68,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.35,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,D68,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.48,not_stated,C=0.05,E3bg,Uncertain,B61,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.34,not_stated,C=0.05,E3bg,Uncertain,B61,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa1,2.35,not_stated,C=0.02,E3bg,Uncertain,C38,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2016,CP(=O)(O)O,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)",pKa2,7.1,not_stated,C=0.02,E3bg,Uncertain,C38,,,Methylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2017,C[As](=O)(O)O,"InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)",pKa2,8.53,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,Methylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2017,C[As](=O)(O)O,"InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)",pKa1,4.58,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Methylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2017,C[As](=O)(O)O,"InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)",pKa2,7.82,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Methylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.54,25,"M=0.04, mixed constants",E3bg,Uncertain,K67,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.31,25,"M=0.04, mixed constants",E3bg,Approximate,K67,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.52,22,"M=0.04, mixed constants",E3bg,Uncertain,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.58,22.5,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.45,35,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.46,58,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.43,60,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa1,1.6,72,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.75,1.1,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.61,11,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.59,34.2,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.7,58,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2018,COP(=O)(O)O,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",pKa2,6.71,74.5,"M=0.04, mixed constants",E3bg,Approximate,B174,,,Methyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2019,NNC(N)=S,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKaH1,1.88,25,"C=0.1, I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,Thiosemicarbazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2019,NNC(N)=S,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKa1,12.81,25,"I=1.0(KCl), mixed constants",O5,Uncertain,S18,,,Thiosemicarbazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2019,NNC(N)=S,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",pKa1,13.42,25,"I=1.0(KCl), mixed constants",O5,Uncertain,S18,,,Thiosemicarbazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,2.49,25,"I=0.5[(CH3)4NCl], concentration constants",E3bg,Approximate,C17,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,6.87,25,"I=0.5[(CH3)4NCl], concentration constants",E3bg,Approximate,C17,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.54,25,"I=0.5[(CH3)4NCl], concentration constants",E3bg,Approximate,C17,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,6.87,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,20 (assumed), +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.33,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,20 (assumed), +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,3.05,25,"C=0.005, I=0.03-0.25",E3bg,Approximate,G36,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,7.35,25,"C=0.005, I=0.03-0.25",E3bg,Uncertain,G36,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,25 (assumed), +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.96,25,"C=0.005, I=0.03-0.25",E3bg,Uncertain,G36,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,25 (assumed), +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa1,1.7,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,2.75,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,7.33,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,25 (assumed), +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.42,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,25 (assumed), +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,2.87,25,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,7.45,25,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.69,25,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa2,3.08,50,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa3,7.57,50,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2020,O=P(O)(O)CP(=O)(O)O,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",pKa4,10.47,50,I=0.1-1.0[(CH3)4NBr],E3bg,Uncertain,I6,,,Methylenediphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2021,O=P(O)(O)C(O)P(=O)(O)O,"InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)",pKa2,2.74,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2021,O=P(O)(O)C(O)P(=O)(O)O,"InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)",pKa3,7.05,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2021,O=P(O)(O)C(O)P(=O)(O)O,"InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)",pKa4,10.56,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"methylenediphosphonic acid, hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2022,COP(=O)(O)OP(=O)(O)OP(=O)(O)O,"InChI=1S/CH7O10P3/c1-9-13(5,6)11-14(7,8)10-12(2,3)4/h1H3,(H,5,6)(H,7,8)(H2,2,3,4)",pKa1,6.45,20,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,S24,,,Methyl tetrahydrogen triphosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2023,O=[N+]([O-])C(Cl)Cl,InChI=1S/CHCl2NO2/c2-1(3)4(5)6/h1H,pKa1,5.99,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, dichloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2023,O=[N+]([O-])C(Cl)Cl,InChI=1S/CHCl2NO2/c2-1(3)4(5)6/h1H,pKa1,5.98,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, dichloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2024,O=[N+]([O-])C(F)F,InChI=1S/CHF2NO2/c2-1(3)4(5)6/h1H,pKa1,12.4,not_stated,,,Very uncertain,K39,,,"methane, difluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.8,25,I=0.06,O5,Approximate,A7,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.67,5,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.53,20,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.36,40,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.28,60,Mixed constant,O5,Approximate,I24,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.62,9.3,Mixed constant,O5,Uncertain,H5,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2025,O=[N+]([O-])C(Cl)[N+](=O)[O-],InChI=1S/CHClN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.8,25.5,Mixed constant,O5,Uncertain,H5,,,"methane, chlorodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2026,O=[N+]([O-])C(Br)[N+](=O)[O-],InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.6,20,Mixed constant,O5,Uncertain,I24,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2026,O=[N+]([O-])C(Br)[N+](=O)[O-],InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.64,10.3,Mixed constant,O5,Uncertain,H5,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2026,O=[N+]([O-])C(Br)[N+](=O)[O-],InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.47,25.3,Mixed constant,O5,Uncertain,H5,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2026,O=[N+]([O-])C(Br)[N+](=O)[O-],InChI=1S/CHBrN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.58,20,Mixed constant,O5,Uncertain,T58a,,,"methane, bromodinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2027,O=[N+]([O-])C(I)[N+](=O)[O-],InChI=1S/CHIN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,3.19,20,,O5,Uncertain,T58a,,,"methane, iododinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2028,O=[N+]([O-])C(F)[N+](=O)[O-],InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,8.31,5,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2028,O=[N+]([O-])C(F)[N+](=O)[O-],InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,7.7,20,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2028,O=[N+]([O-])C(F)[N+](=O)[O-],InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,6.99,40,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2028,O=[N+]([O-])C(F)[N+](=O)[O-],InChI=1S/CHFN2O4/c2-1(3(5)6)4(7)8/h1H,pKa1,6.37,60,,O5,Approximate,S80,Thermodynamic quantities are derived from the results,,"methane, fluorodinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2029,O=[N+]([O-])CCl,InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2,pKa1,7.2,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2029,O=[N+]([O-])CCl,InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2,pKa1,7.16,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chloronitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2030,OP(O)C(F)(F)F,"InChI=1S/CH2F3O2P/c2-1(3,4)7(5)6/h5-6H",pKa1,1.01,25,C=0.0004-0.035,"C2, R1a",Approximate,E16,,,"methylphosphonous acid, trifluoro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2031,O=P(O)(O)C(Cl)(Cl)Cl,"InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa2,4.28,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2031,O=P(O)(O)C(Cl)(Cl)Cl,"InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa1,1.63,not_stated,"C=0.05, I=1.0(KCl), mixed constant",E3,Uncertain,M51,,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2031,O=P(O)(O)C(Cl)(Cl)Cl,"InChI=1S/CH2Cl3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa2,4.71,not_stated,"C=0.05, I=1.0(KCl), mixed constant",E3,Uncertain,M51,,,"methylphosphonic acid, trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2032,O=P(O)(O)C(F)(F)F,"InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa1,1.17,not_stated,C=0.05,E3bg,Uncertain,B61,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2032,O=P(O)(O)C(F)(F)F,"InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa2,3.93,not_stated,C=0.05,E3bg,Uncertain,B61,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2032,O=P(O)(O)C(F)(F)F,"InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa1,1.17,25,C=0.0007-0.059,"C2, R1a",Approximate,E16,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2032,O=P(O)(O)C(F)(F)F,"InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)",pKa2,3.92,25,C=0.0007-0.059,"C2, R1a",Approximate,E16,,,"methylphosphonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2033,O=[As](O)(O)C(F)(F)F,"InChI=1S/CH2AsF3O3/c3-1(4,5)2(6,7)8/h(H2,6,7,8)",pKa1,1.12,25,C=0.00025-0.05. Calculated from data in E15,"C2, R1a",Approximate,E16,,,"methylarsonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2033,O=[As](O)(O)C(F)(F)F,"InChI=1S/CH2AsF3O3/c3-1(4,5)2(6,7)8/h(H2,6,7,8)",pKa2,5.5,25,C=0.00025-0.05. Calculated from data in E15,"C2, R1a",Uncertain,E16,,,"methylarsonic acid, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2034,O=P(O)(O)C(Cl)Cl,"InChI=1S/CH3Cl2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)",pKa2,4.97,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2034,O=P(O)(O)C(Cl)Cl,"InChI=1S/CH3Cl2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)",pKa1,1.14,not_stated,"C=0.05, I=1.0(KCl), mixed constant",,Uncertain,"E3, M51",,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2034,O=P(O)(O)C(Cl)Cl,"InChI=1S/CH3Cl2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)",pKa2,5.58,not_stated,"C=0.05, I=1.0(KCl), mixed constant",,Uncertain,"E3, M51",,,"methylphosphonic acid, dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2035,O=P(O)(O)CCl,"InChI=1S/CH4ClO3P/c2-1-6(3,4)5/h1H2,(H2,3,4,5)",pKa1,1.51,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D68,,,"methylphosphonic acid, chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2035,O=P(O)(O)CCl,"InChI=1S/CH4ClO3P/c2-1-6(3,4)5/h1H2,(H2,3,4,5)",pKa2,6.17,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,D68,,,"methylphosphonic acid, chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2036,O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,"InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)",pKa3,6.11,25,"C=0.005, I=0.0032-0.25. Possibly hydrolysis during titration",E3bg,Uncertain,G36,,,"methylenediphosphonic acid, dichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2036,O=P(O)(O)C(Cl)(Cl)P(=O)(O)O,"InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)",pKa4,9.78,25,"C=0.005, I=0.0032-0.25. Possibly hydrolysis during titration",E3bg,Uncertain,G36,,,"methylenediphosphonic acid, dichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2037,O=P(O)(O)C(Br)P(=O)(O)O,"InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)",pKa2,2.2,25,I=0.032,E3bg,Uncertain,G36,,,"methylenediphosphonic acid, bromo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2037,O=P(O)(O)C(Br)P(=O)(O)O,"InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)",pKa3,6.55,25,I=0.032,E3bg,Uncertain,G36,,,"methylenediphosphonic acid, bromo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2037,O=P(O)(O)C(Br)P(=O)(O)O,"InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)",pKa4,10.15,25,I=0.032,E3bg,Uncertain,G36,,,"methylenediphosphonic acid, bromo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2038,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKaH1,1.85,not_stated,C=0.02,E3bg,Uncertain,C38,,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2038,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKa1,5.35,not_stated,C=0.02,E3bg,Uncertain,C38,,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2038,NCP(=O)(O)O,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",pKa2,10,not_stated,C=0.02,E3bg,Uncertain,C38,,,"methylphosphonic acid, amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2039,O=[N+]([O-])C(F)Cl,InChI=1S/CHClFNO2/c2-1(3)4(5)6/h1H,pKa1,10.14,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chlorofluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2039,O=[N+]([O-])C(F)Cl,InChI=1S/CHClFNO2/c2-1(3)4(5)6/h1H,pKa1,9.92,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"methane, chlorofluoronitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2040,O=CC(=O)O,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",pKa1,3.18,20,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,P82,,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Glyoxylic acid,serjeant,,A,, +serjeant2040,O=CC(=O)O,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",pKa1,3.46,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,O8,Thermodynamic data are also given,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Glyoxylic acid,serjeant,,A,, +serjeant2040,O=CC(=O)O,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",pKa1,2.98,25,"I=0.5(KCl), mixed constant",E3bg,Approximate,L28,,,"acetic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Glyoxylic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.244,0,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.252,15,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.252,25,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.286,35,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.295,45,"C=0.02, I=0.1(NaClO4) +Other values in D44, K69, L37 and L77","E1b,R3d",Reliable,M3,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.1,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Uncertain,R5,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.62,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Approximate,R5,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.13,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Approximate,N2,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.85,25,"C=0.005, I=1.0(KNO2), concentration constants",E3bg,Approximate,N2,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1,25,"C=0.02, I=0.5(LiClO4), concentration constants",E3bg,Uncertain,D33,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.5,25,"C=0.02, I=0.5(LiClO4), concentration constants",E3bg,Approximate,D33,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.32,5,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.63,5,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.23,15,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.65,15,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.2,25,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.67,25,"I=0.5(NaClO4), concentration constants",E3ag,Uncertain,B36,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.37,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,M2,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.81,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,M2,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.08,25,"C=0.02, I=1.0(NaClO4)",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.55,25,"C=0.02, I=1.0(NaClO4)",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,, +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.26,25,"C=0.02, I=3.0 concentration constants",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa2,3.8,25,"C=0.02, I=3.0 concentration constants",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), +serjeant2041,O=C(O)C(=O)O,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",pKa1,1.32,25,"C=0.02, I=0.1(NaClO4)",E3bg,Approximate,M101,, Other values in D44 K69 L37 and L77,Ethanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxalic acid,serjeant,,A,25 (assumed), +serjeant2042,CC=O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",pKa1,13.57,25,pK of hydrate,C3,Approximate,B54,,,Ethanal,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetaldehyde,serjeant,,A,, +serjeant2042,CC=O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",pKa1,13.48,25,Based on=hydrate content of 55%,C3,Uncertain,B52,,,Ethanal,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetaldehyde,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.757,25,"Acetic acid-d3-0d. m=0.005-0.05 + +Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",E3bg,Approximate,W29,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.53,25,"Acetic acid-d3-0d. m=0.005-0.05 + +Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",E3bg,Approximate,Y12,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.48,25,"C=0.02, I=0.5(LiClO4), concentration constant",E3bg,Approximate,D33,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.73,25,"C=0.02, I=0.5(LiClO4), concentration constant",E3bg,Uncertain,G24,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.25,25,"C=0.02, I=0.5(LiClO4), concentration constant",E3bg,Uncertain,G24,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,,D2O +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.76,25,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.75,25,m=0.01,C1,Approximate,E14,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.76,25,m=0.01,C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.76,25,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.58,25,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.42,25,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.28,25,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.79,50,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.6,50,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.43,50,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.3,50,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.84,75,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.64,75,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.47,75,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.33,75,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.94,100,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.71,100,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.52,100,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.36,100,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.19,150,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.9,150,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.68,150,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.5,150,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.49,200,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.13,200,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.89,200,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.66,200,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.68,225,P=1 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.32,225,P=1000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.04,225,P=2000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.79,225,P=3000 (bar),C,Approximate,L67,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,3000 (bar),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.313,25,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.772,25,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.76,25,Acetic acid-2-d3. C=0.008-0.115,C1,Approximate,S120,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,~25, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.325,25,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.79,50,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.95,100,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.21,150,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.51,200,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,5.74,225,m=0.01,"C2, R1b",Approximate,E13,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.65,25,"m=0.01 +P=500 (atm)",C1,Approximate,E14,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,500 (atm),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.56,25,"m=0.01 +P=1000 (atm)",C1,Approximate,E14,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,1000 (atm),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pKa1,4.41,25,"m=0.01 +P=2000 (atm)",C1,Approximate,E14,," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,2000 (atm),A,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.346,5,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.334,10,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.324,15,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.317,20,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.31,30,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.309,35,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.312,40,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.317,45,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(0-d),5.324,50,Acetic acid-0-d. Molality scale,E1e,Reliable,G3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.796,0,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.785,5,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.777,10,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.775,15,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.771,20,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.774,30,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.776,35,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.782,40,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.79,45,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(2-d3),4.799,50,Acetic acid-2-d3. m=0.005-0.05,E1e,Reliable,P2,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.36,5,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.348,10,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.338,15,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.331,20,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.323,30,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.323,35,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.326,40,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.33,45,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2043,CC(=O)O,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",pK(d3-0d),5.336,50,Acetic acid-d3-0d. m=0.005-0.05,E1e,Reliable,P3,Thermodynamic quantities are derived from the results," Other values for acetic acid are given in F7, H7, H17, M82, S18, S88 and V4",Acetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethanoic acid,serjeant,,other,, +serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,3.7,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,, +serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,3.62,25,I=1.0(NaClO4),E3bg,Approximate,M54,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,, +serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,3.83,25,"I<0.07, based on pK of 5.28 for acetic acid in D2O",O3,Approximate,B51,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,,D2O +serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,4.26,25,"I<0.07, based on pK of 5.28 for acetic acid in D2O",O3,Approximate,B51,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,,D2O +serjeant2044,O=C(O)CO,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",pKa1,4.27,25,"C=0.02 in D2O, I=0.11, pH of 0.01M DCl in 0.1M NaCl taken as 1.70. +Mixed constant",E3bg,Approximate,L38,,,"acetic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycolic acid,serjeant,,A,,D2O +serjeant2045,CC(=O)OO,"InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3",pKa1,8.2,20,C=0.1,E3bg,Uncertain,E27,,,Peroxyacetic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Peracetic acid,serjeant,,A,, +serjeant2046,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKa1,15.93,25,,KIN,Uncertain,M126,,,Ethanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2046,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKa1,15.9,,Extrapolated value from the experimentally determined values of other primary alcohols. The estimated error is +/- 0.2 pK,,Uncertain,B8,,,Ethanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2046,CCO,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",pKa1,16,,Extrapolated value from the experimentally determined values of other primary alcohols. The estimated error is +/- 0.2 pK,C3,Uncertain,L63,,,Ethanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2047,OCCO,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",pKa1,15.4,25,Experimental value,C3,Uncertain,B8,,,"1,2-Ethanediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethylene glycol,serjeant,,A,, +serjeant2047,OCCO,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",pKa1,15.1,25,Corrected for statistical factor,C3,Uncertain,B8,,,"1,2-Ethanediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethylene glycol,serjeant,,A,25 (assumed), +serjeant2048,CCOO,"InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3",pKa1,11.8,20,,O5,Uncertain,E27,,,Ethyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2049,CCS,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",pKa1,10.61,25,C=1x10-4. Heat of ionization=6.42 kcal/mole,O5,Approximate,I20,,,Ethanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2049,CCS,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",pKa1,10.5,20,C=0.01,E3bg,Uncertain,D8,,,Ethanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2050,SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",pKa1,8.96,30,I=0.1 (KCl),E3ag,Uncertain,L25,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2050,SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",pKa2,10.54,30,I=0.1 (KCl),E3ag,Uncertain,L25,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2050,SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",pKa1,9.05,25,I=0-1(NaCl),E3bg,Uncertain,A71,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2050,SCCS,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",pKa2,10.56,25,I=0-1(NaCl),E3bg,Uncertain,A71,,,"1,2-Ethanedithiol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2052,O=CC(Cl)(Cl)Cl,"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H",pKa1,9.66,30,"C=0.01, I=0.1(KCl), mixed constant +(pK values of hydrate)",E3bg,Uncertain,G6,,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Chloral,serjeant,,A,, +serjeant2052,O=CC(Cl)(Cl)Cl,"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H",pKa1,10.04,25,"C=0.01, I=0.1(KCl), mixed constant +(pK values of hydrate)",E3bg,Approximate,B54,,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Chloral,serjeant,,A,, +serjeant2052,O=CC(Cl)(Cl)Cl,"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H",pKa1,9.95,30,"C=0.01, I=0.1(KCl), mixed constant +(pK values of hydrate)",E3bg,Approximate,E18,,,"ethanal, trichloro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Chloral,serjeant,,A,, +serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.21,25,I=0.01,E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.19,25,I=0.05,E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.01,25,I=1.00 (pK of hydrate),E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.22,25,"Ethanal-1-d, trifluoro-. I=0.01",E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2053,O=CC(F)(F)F,"InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H",pKa1,10.03,25,"Ethanal-1-d, trifluoro-. I=1.00",E3bg,Approximate,S114,,,"ethanal, trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.512,25,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,-0.51,25,C=0.3-3.4,RAM,Uncertain,B100,,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.532,15,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.518,20,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.513,30,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.513,35,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.516,40,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.527,45,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.528,50,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2054,O=C(O)C(Cl)(Cl)Cl,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.538,55,C=0.07-0.2,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2055,O=C(O)C(Br)(Br)Br,"InChI=1S/C2HBr3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.72,25,C=0.16,E3bg,Uncertain,B113,,,"acetic acid, tribromo-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,1.1,22,C=0.1,REF,Uncertain,G50,,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.52,25,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.5,15,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.52,20,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.51,30,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.48,35,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.47,40,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.51,45,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2056,O=C(O)C(F)(F)F,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.52,50,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2057,N#CC([N+](=O)[O-])[N+](=O)[O-],InChI=1S/C2HN3O4/c3-1-2(4(6)7)5(8)9/h2H,pKa1,-6.2,25,"In aq. H2SO4, H_ scale",O6,Uncertain,H5,,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,H2SO4 +serjeant2057,N#CC([N+](=O)[O-])[N+](=O)[O-],InChI=1S/C2HN3O4/c3-1-2(4(6)7)5(8)9/h2H,pKa1,-6.22,20,"In aq. HClO4, H_ scale",O6,Uncertain,T58a,,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant2057,N#CC([N+](=O)[O-])[N+](=O)[O-],InChI=1S/C2HN3O4/c3-1-2(4(6)7)5(8)9/h2H,pKa1,-6.4,20,"In aq. H2SO4, H_ scale",O6,Uncertain,I24,,,"ethanenitrile, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,H2SO4 +serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.35,25,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.3,25,"C=0.16 +Values in mixed solvents also given",E3bg,Uncertain,B113,,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.31,15,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.33,20,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.38,30,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.4,35,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.42,40,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.44,45,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2058,O=C(O)C(Cl)Cl,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.45,50,C=0.1,E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2059,O=C(O)C(Br)Br,"InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.48,25,"C=0.08 +Values in mixed solvents also given",E3bg,Uncertain,B113,,,"acetic acid, dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.13,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.34,25,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.29,15,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.31,20,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.37,30,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.39,35,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.41,40,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.43,45,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2060,O=C(O)C(F)F,"InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)",pKa1,1.46,50,"I=1.0(KCl), mixed constant",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, difluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2061,O=C(S)C(=O)S,"InChI=1S/C2H2O2S2/c3-1(5)2(4)6/h(H,3,5)(H,4,6)",pKa1,0.91,,Titration of K-salt,E,,P65,,,Ethanebis(thioic acid),['manual_inconsistent'],1,Dithiooxalic acid,serjeant,,A,, +serjeant2061,O=C(S)C(=O)S,"InChI=1S/C2H2O2S2/c3-1(5)2(4)6/h(H,3,5)(H,4,6)",pKa2,2.71,,Titration of K-salt,E,,P65,,,Ethanebis(thioic acid),['manual_inconsistent'],1,Dithiooxalic acid,serjeant,,A,, +serjeant2062,OCC(Cl)(Cl)Cl,"InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.24,25,C=0.01-0.11,C3,Approximate,B8,,,"ethanol, 2,2,2-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2062,OCC(Cl)(Cl)Cl,"InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.25,25,C=0.01-0.11,KIN,Uncertain,M126,,,"ethanol, 2,2,2-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.37,25,"(in H2O), C=0.004-0.2",C3,Approximate,B6,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,13.02,25,"(in 99.5% D20), C=0.009-0.07",C3,Approximate,B6,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.8,25,Mixed constant,E3bg,Uncertain,K37,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.5,25,Mixed constant,E3c,Uncertain,M107,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2063,OCC(F)(F)F,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",pKa1,12.39,25,Mixed constant,KIN,Uncertain,M126,," Other values in D65, F14, M4 and R26","ethanol, 2,2,2-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.866,25,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.84,25,I<0.07,O3,Approximate,B51,, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.33,25,"Based on pK=5.28 for acetic acid +in D2O",O3,Approximate,B51,, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.7,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.845,15,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.9,35,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.955,50,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.004,60,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.062,75,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2064,O=C(O)CCl,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.134,90,Equation given for this variation,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values are given in C83 M82 and S88,"acetic acid, chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2065,O=C(O)CBr,"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.92,25,I<0.07,O3,Approximate,B51,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2065,O=C(O)CBr,"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.46,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2065,O=C(O)CBr,"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.93,40,Based on pK=5.28 for acetic acid in D2O,E3bg,Approximate,C50,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2065,O=C(O)CBr,"InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.901,25,Based on pK=5.28 for acetic acid in D2O,,,S88,,,"acetic acid, bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.124,10,,E3bg,Approximate,C50,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.211,40,,E3bg,Approximate,C50,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.19,25,I<0.07,O3,Approximate,B51,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.61,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2066,O=C(O)CI,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.174,25,Based on pK=5.28 for acetic acid in D2O,,,S88,,,"acetic acid, iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2067,O=C(O)CF,"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.72,25,I<0.07,O3,Approximate,B51,,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2067,O=C(O)CF,"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,3.13,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2067,O=C(O)CF,"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)",pKa1,2.584,25,Based on pK=5.28 for acetic acid in D2O,,,S88,,,"acetic acid, fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2068,O=C(O)C[N+](=O)[O-],"InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)",pKaH1,1.48,23.5,"C=0.01, I=0.1, concentration constant +Concentration corrected for decarboxylation",O5,Uncertain,F15,,,"acetic acid, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2068,O=C(O)C[N+](=O)[O-],"InChI=1S/C2H3NO4/c4-2(5)1-3(6)7/h1H2,(H,4,5)",pKa1,8.9,23.5,"C=0.0001, I=0.1, concentration constant",O5,Approximate,F15,,,"acetic acid, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,23.5 (assumed), +serjeant2069,O=C(O)CO[N+](=O)[O-],"InChI=1S/C2H3NO5/c4-2(5)1-8-3(6)7/h1H2,(H,4,5)",pKa1,2.26,not_stated,C=0.025,E3bg,Uncertain,M9,,,"acetic acid, nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2070,NC(=O)C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H3N3O5/c3-1(6)2(4(7)8)5(9)10/h2H,(H2,3,6)",pKa1,1.3,20,"In HClO4 solutions, Ho scale",O6,Uncertain,T58a,,,"acetamide, 2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant2071,OCC(Cl)Cl,"InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2",pKa1,12.89,25,,C3,Approximate,B8,,,"ethanol, 2,2-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2072,CC(=O)S,"InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)",pKa1,3.62,25,C=0.0008 Heat of ionization=0.56 kcal/mole,O5,Approximate,I20,,,Ethanethioic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2073,COC(=S)S,"InChI=1S/C2H4OS2/c1-3-2(4)5/h1H3,(H,4,5)",pKa1,1.55,not_stated,Extrapolated to zero time,O5,Uncertain,Z2,,,"methanedithioic acid, methoxy-",['manual_inconsistent'],1,Xanthic acid methyl,serjeant,,A,, +serjeant2073,COC(=S)S,"InChI=1S/C2H4OS2/c1-3-2(4)5/h1H3,(H,4,5)",pKa1,2.29,0,Extrapolated to zero time,E3d,,G5,,,"methanedithioic acid, methoxy-",['manual_inconsistent'],1,Xanthic acid methyl,serjeant,,A,, +serjeant2073a,CC(N=O)=NO,"InChI=1S/C2H4N2O2/c1-2(3-5)4-6/h5H,1H3",pKa1,5.8,21,I=0.3,O5,Uncertain,A74,,,"ethanal oxime, 1-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2074,ON=CC=NO,"InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H",pKa1,8.88,25,,E3bg,Uncertain,B10,,,Ethanedial dioxime,['manual_inconsistent'],1,Glyoxime,serjeant,,A,, +serjeant2074,ON=CC=NO,"InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H",pKa1,9.1,25,Unstable in aqueous solultion,O5,Uncertain,U10,,,Ethanedial dioxime,['manual_inconsistent'],1,Glyoxime,serjeant,,A,, +serjeant2074,ON=CC=NO,"InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2,5-6H",pKa1,9.05,25,Unstable in aqueous solultion,E3bg,Uncertain,U10,,,Ethanedial dioxime,['manual_inconsistent'],1,Glyoxime,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.42,0,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.48,0,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.55,15,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.35,15,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.59,35,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.07,35,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.66,40,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,9.95,40,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L30,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.581,25,"C=0.001, I=0.1(KNO2), concentration constant",E3bg,Approximate,P40,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.55,30,"I=0.1 (KCl), mixed constant",E3bg,Approximate,C23,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.677,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M127,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.55,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M127,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.52,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,P32,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.2,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,P32,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.55,25,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.22,25,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.6,60,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,9.74,60,"C=0.01, I=0.1(KCl), mixed constants",E3bg,Approximate,L75,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa1,3.42,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L24,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2075,O=C(O)CS,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",pKa2,10.2,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,L24,," Other values in B59, D8, F42, J5, I20, K69, L24, L68, P79 and W46","acetic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioglycolic acid,serjeant,,A,, +serjeant2077,NC(=O)C[N+](=O)[O-],"InChI=1S/C2H4N2O3/c3-2(5)1-4(6)7/h1H2,(H2,3,5)",pKa1,5.18,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2077,NC(=O)C[N+](=O)[O-],"InChI=1S/C2H4N2O3/c3-2(5)1-4(6)7/h1H2,(H2,3,5)",pKa1,5.15,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2078,CC(=NO)[N+](=O)[O-],"InChI=1S/C2H4N2O3/c1-2(3-5)4(6)7/h5H,1H3",pKa1,7.4,21,I=0.3,O5,Uncertain,A74,,,"ethanal oxime, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.3,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.21,20,,O5,,S83,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.13,25,"I=0.05 (phthalate buffers) +mixed constant",O5,Approximate,S77,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.28,25,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given",E3bg,Approximate,B45,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.38,5,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.21,20,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.06,40,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,4.91,50,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 minutes. +Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.25,9.6,Mixed constant,O5,Uncertain,H5,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2079,CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3",pKa1,5.13,25.1,Mixed constant,O5,Uncertain,H5,,,"ethane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa1,6.97,20,I=0.005-0.01,E3bg,Approximate,M98,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, +serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa2,9,20,I=0.005-0.01,E3bg,Approximate,M98,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, +serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa1,6.55,30,"C=0.002, I=0.1(NaClO4), concentration constants",E3bg,Uncertain,D62,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, +serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa2,8.63,30,"C=0.002, I=0.1(NaClO4), concentration constants",E3bg,Uncertain,D62,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, +serjeant2080,O=C(NO)C(=O)NO,"InChI=1S/C2H4N2O4/c5-1(3-7)2(6)4-8/h7-8H,(H,3,5)(H,4,6)",pKa1,6.9,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,Ethanedihydroxamic acid,['manual_inconsistent'],1,Oxalodihydroxamic acid,serjeant,,A,, +serjeant2082,O=[N+]([O-])C(CO)[N+](=O)[O-],"InChI=1S/C2H4N2O5/c5-1-2(3(6)7)4(8)9/h2,5H,1H2",pKa1,4.24,20,,O5,Approximate,T58a,,,"ethanol, 2,2-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2083,O=C(O)CS(=O)(=O)O,"InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)",pKa2,4.2,25,"C=0.002, I=0.011, mixed constant",E3bg,Approximate,B58,,,"acetic acid, sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2083,O=C(O)CS(=O)(=O)O,"InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)",pKa2,4.07,not_stated,"C=0.002, I=0.011, mixed constant",E,Uncertain,B21,,,"acetic acid, sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2084,NC(=S)C(N)=S,"InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",pKa1,10.9,not_stated,,E3bg,Uncertain,Y1,,,Ethanebis(thioamide),"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Rubeanic acid,serjeant,,A,, +serjeant2085,OCCCl,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",pKa1,14.31,25,(in H2O),C3,Uncertain,B8,,,"ethanol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2085,OCCCl,"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2",pKa1,14.99,25,(in 99.5% D2O),C3,Uncertain,B8,,,"ethanol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.33,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.6,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.78,10,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.1,10,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.46,25,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.7,25,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.23,40,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.28,40,I=0.65 mixed constants,E3bg,Approximate,L31,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKaH1,2.48,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,AH,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,10.25,0.35,"I=0.09(KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.44,30,"I=0.09(KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9,48.8,"I=0.09(KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, +serjeant2086,NCC(=O)O,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",pKa1,9.53,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,, Other values in L27 P28 S109 and T23,"acetic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycine,serjeant,,A,, +serjeant2087,CC(=O)NO,"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",pKa1,8.7,25,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,Acetohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25(?), +serjeant2087,CC(=O)NO,"InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)",pKa1,9.4,20,C=0.01,E3d,Uncertain,W39,,,Acetohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2088,CC[N+](=O)[O-],"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",pKa1,8.6,25,,E3bg,Approximate,W22,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2088,CC[N+](=O)[O-],"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",pKa1,8.49,18,"C=0.003-0.007, mixed constant",E3bg,Approximate,T67,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2088,CC[N+](=O)[O-],"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",pKa1,8.46,25,pH equilibrium requires ca 5 min,E3bg,Approximate,T67,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2088,CC[N+](=O)[O-],"InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3",pKa1,8.44,30,pH equilibrium requires ca 5 min,E3bg,Approximate,T67,,,"ethane, nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2089,NC(=O)NC(N)=O,"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKa1,13.2,,,O5,Uncertain,H43,,,Biuret,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2090,CC(=O)OP(=O)(O)O,"InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)",pKa1,1.2,21,,E3bg,Uncertain,L54,,,Acetyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2090,CC(=O)OP(=O)(O)O,"InChI=1S/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)",pKa2,4.9,21,,E3bg,Uncertain,L54,,,Acetyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2091,CC(N)=S,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",pKa1,13.4,25,,O7,Uncertain,E5,,,Ethanethioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thioacetamide,serjeant,,A,, +serjeant2092,CNC(=S)S,"InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)",pKa1,2.89,25,,KIN,Uncertain,M79,,,"methanedithioic acid, methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, methyl",serjeant,,A,, +serjeant2093,NC(=S)NC(N)=S,"InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKa1,9.09,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Uncertain,U12,,,Dithiobiuret,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2093,NC(=S)NC(N)=S,"InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",pKa2,10.43,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Uncertain,U12,,,Dithiobiuret,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2094,CC(=O)NN,"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",pKa1,3.24,25,mixed constant(?),E3bg,Uncertain,T43,,,Acetohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2094,CC(=O)NN,"InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)",pK(NH),13.04,25,mixed constant(?),O5,Uncertain,T43,,,Acetohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.72,25,"C=0.00012 +Heat of ionization=6.21 kcal/mole",O5,Approximate,I20,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.44,25,I=0-1(NaCl),E3bg,Approximate,A71,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.48,20,I=0-1(NaCl),O5,Approximate,D8,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.32,30,I=0-1(NaCl),O5,Approximate,D8,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.17,40,I=0-1(NaCl),O5,Approximate,D8,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2096,OCCS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",pKa1,9.43,25,I=0-1(NaCl),E3bg,Approximate,K58,,,"ethanol, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2097,NCC(=O)NO,"InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)",pKa1,7.35,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), +serjeant2097,NCC(=O)NO,"InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)",pKa1,7.7,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"acetohydroxamic acid, amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2097,NCC(=O)NO,"InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)",pKa1,7.4,25,"C=0.01 I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,"acetohydroxamic acid, amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2098,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKaH1,2.95,20,,E3bg/O5,Uncertain,W18,,,Ethanediamide dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant2098,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKa1,11.37,20,,E3bg/O5,Uncertain,W18,,,Ethanediamide dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2098,NC(=NO)C(N)=NO,"InChI=1S/C2H6N4O2/c3-1(5-7)2(4)6-8/h7-8H,(H2,3,5)(H2,4,6)",pKa1,10.62,26,,E3bg,Uncertain,U11,,,Ethanediamide dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2099,O=S(=O)(O)CCS,"InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)",pKa2,9.53,20,,E3bg,Uncertain,D8,,,"ethanesulfonic acid, 2-mercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2099,O=S(=O)(O)CCS,"InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)",pKa2,9.08,20,,O5,Uncertain,D8,,,"ethanesulfonic acid, 2-mercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2100,CP(C)(=O)O,"InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)",pKa1,3.13,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,"phosphinic acid, dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant2101,C[As](C)(=O)O,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",pKa1,6.15,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,"arsinic acid, dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Cacodylic acid,serjeant,,A,, +serjeant2102,CCP(=O)(O)O,"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa2,7.6,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,Ethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2102,CCP(=O)(O)O,"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa1,2.45,not_stated,C=0.02,E3bg,Uncertain,C38,,,Ethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2102,CCP(=O)(O)O,"InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa2,7.85,not_stated,C=0.02,E3bg,Uncertain,C38,,,Ethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2103,CC[As](=O)(O)O,"InChI=1S/C2H7AsO3/c1-2-3(4,5)6/h2H2,1H3,(H2,4,5,6)",pKa1,4.72,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Ethylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2103,CC[As](=O)(O)O,"InChI=1S/C2H7AsO3/c1-2-3(4,5)6/h2H2,1H3,(H2,4,5,6)",pKa2,8,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Ethylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2104,COP(=O)(O)OC,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",pKa1,1.22,20,Concentration constant,E3bg,Uncertain,A15,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2104,COP(=O)(O)OC,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",pKa1,1.25,20,7% ethanol,E,,K3,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol +serjeant2104,COP(=O)(O)OC,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",pKa1,1.29,25,"m=0.04, mixed constant",E3bg,Uncertain,K67,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2104,COP(=O)(O)OC,"InChI=1S/C2H7O4P/c1-5-7(3,4)6-2/h1-2H3,(H,3,4)",pKa1,1.25,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Dimethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol +serjeant2105,CCOP(=O)(O)O,"InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa1,1.6,25,"m=0.035, mixed constants",E3bg,Uncertain,K67,,,Ethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2105,CCOP(=O)(O)O,"InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)",pKa2,6.62,25,"m=0.035, mixed constants",E3bg,Uncertain,K67,,,Ethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.19,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKa1,10.75,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.19,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,T59,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKa1,10.73,25,"C=0.001, I=0.1(KNO3), concentration constants",E3bg,Approximate,T59,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.35,23,C=0.002,O5,Approximate,B59,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2106,NCCS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",pKaH1,8.23,25,"C=0.00015, heat of ionization=7.43 kcal/mole",O5,Approximate,I20,,,"ethanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa2,3.14,25,"C=0.005, I=0.032-0.25",E3bg,Uncertain,G36,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa3,7.49,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa4,11.97,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa2,2.66,25,I=0.5[(CH3)4NCl] concentration constants,E3bg,Approximate,C17,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa3,7.18,25,I=0.5[(CH3)4NCl] concentration constants,E3bg,Approximate,C17,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2107,CC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O6P2/c1-2(9(3,4)5)10(6,7)8/h2H,1H3,(H2,3,4,5)(H2,6,7,8)",pKa4,11.54,25,I=0.5[(CH3)4NCl] concentration constants,E3bg,Approximate,C17,,,"1,1-Ethylidenediphosphonic acid","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2108,O=P(O)(O)CCP(=O)(O)O,"InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)",pKa1,1.5,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C",E3bg,Uncertain,I6,,,"1,2-Ethylenediphosphonic acid",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2108,O=P(O)(O)CCP(=O)(O)O,"InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)",pKa2,3.18,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C",E3bg,Uncertain,I6,,,"1,2-Ethylenediphosphonic acid",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2108,O=P(O)(O)CCP(=O)(O)O,"InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)",pKa3,7.62,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C",E3bg,Uncertain,I6,,,"1,2-Ethylenediphosphonic acid",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2108,O=P(O)(O)CCP(=O)(O)O,"InChI=1S/C2H8O6P2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H2,3,4,5)(H2,6,7,8)",pKa4,9.28,,"I=0.1-1.0[(CH3)4NBr]. Average of values at 25, 37, and 50 deg. C",E3bg,Uncertain,I6,,,"1,2-Ethylenediphosphonic acid",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa1,1.7,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa2,2.47,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa3,7.28,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa4,10.29,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2109,CC(O)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",pKa5,11.13,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,1-Ethylidenediphosphonic acid, 1-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2111,ON(C(F)(F)F)C(F)(F)F,"InChI=1S/C2HF6NO/c3-1(4,5)9(10)2(6,7)8/h10H",pKa1,8.82,,No details,E3bg,Uncertain,B187,,,"N,N-Bis(trifluoromethyl)hydroxylamine","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2112,O=[N+]([O-])C(F)C(F)(F)F,"InChI=1S/C2HF4NO2/c3-1(7(8)9)2(4,5)6/h1H",pKa1,9.1,,not stated,E3bg,Uncertain,K39,,,"1,2,2,2-tetrafluoro- Nitroethane,",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.46,25,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.42,15,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.46,20,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.48,30,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.49,35,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.51,40,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.54,45,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2113,O=C(O)C(F)(F)Cl,"InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)",pKa1,0.56,50,"From pH measurements on the acid, C=0.1",E3ag,Approximate,K69,Thermodynamic quantities are derived from the results,,"acetic acid, chlorodifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2114,O=[As](O)(C(F)(F)F)C(F)(F)F,"InChI=1S/C2HAsF6O2/c4-1(5,6)3(10,11)2(7,8)9/h(H,10,11)",pKa1,1.42,25,C=0.025-0.05,"C2, R1a",Approximate,E15,,,"arsinic acid, bis(trifluoromethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2115,ON=CC(F)(F)F,"InChI=1S/C2H2F3NO/c3-2(4,5)1-6-7/h1,7H",pKa1,8.9,25,,E3bg,Uncertain,D65,,,"ethanal oxime, 2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2116,O=[N+]([O-])CC(F)(F)F,"InChI=1S/C2H2F3NO2/c3-2(4,5)1-6(7)8/h1H2",pKa1,7.4,not_stated,pH corrected graphically to zero time,E3bg,Uncertain,K39,,,"ethane, 1,1,1-trifluoro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2117,ON=C(Cl)C(Cl)=NO,InChI=1S/C2H2Cl2N2O2/c3-1(5-7)2(4)6-8/h7-8H,pKa1,2.95,25,,E3bg,Uncertain,U10,,,"ethanedial dioxime, 1,2-dichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2119,ON=CC(Cl)=NO,"InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H",pK(amphi-form),8.35,25,(Unstable in aqueous solution),E3bg,Uncertain,U10,,,1-chloro- Ethanedial dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,,aqueous +serjeant2119,ON=CC(Cl)=NO,"InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H",pK(anti-form),3.4,25,(Unstable in aqueous solution),E3bg,Uncertain,U10,,,1-chloro- Ethanedial dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,25 (assumed),aqueous +serjeant2119,ON=CC(Cl)=NO,"InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H",pK(amphi-form),8.13,25,(Unstable in aqueous solution),O5,Uncertain,U10,,,1-chloro- Ethanedial dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,25 (assumed),aqueous +serjeant2119,ON=CC(Cl)=NO,"InChI=1S/C2H3ClN2O2/c3-2(5-7)1-4-6/h1,6-7H",pK(anti-form),3.92,25,(Unstable in aqueous solution),O5,Uncertain,U10,,,1-chloro- Ethanedial dioxime,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,25 (assumed),aqueous +serjeant2120,NC(=O)C(Cl)[N+](=O)[O-],"InChI=1S/C2H3ClN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)",pKa1,3.5,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2120,NC(=O)C(Cl)[N+](=O)[O-],"InChI=1S/C2H3ClN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)",pKa1,3.56,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-chloro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2121,NC(=O)C(F)[N+](=O)[O-],"InChI=1S/C2H3FN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)",pKa1,5.89,25,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2121,NC(=O)C(F)[N+](=O)[O-],"InChI=1S/C2H3FN2O3/c3-1(2(4)6)5(7)8/h1H,(H2,4,6)",pKa1,5.82,40,I=0.06,O5,Approximate,A7,Thermodynamic quantities are derived from the results,,"acetamide, 2-fluoro-2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2122,ONCC(F)(F)F,"InChI=1S/C2H4F3NO/c3-2(4,5)1-6-7/h6-7H,1H2",pKa1,11.8,25,Mixed constant,E3bg,Uncertain,K38,,,"N-Ethylhydroxylamine, 2,2,2-trifluoro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2122,ONCC(F)(F)F,"InChI=1S/C2H4F3NO/c3-2(4,5)1-6-7/h6-7H,1H2",pKa1,11.3,25,Mixed constant,E3bg,Uncertain,D65,,,"N-Ethylhydroxylamine, 2,2,2-trifluoro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2123,NC(=O)C(N)=S,"InChI=1S/C2H4N2OS/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",pKa1,11.42,25,"I=0.1(KCl), mixed constant (Values for I=0.02, 0.05, 0.25, 0.50, 1.00 are also given)",O5,Approximate,C13,,,"acetamide, 2-amino-2-thioxo-",['manual_inconsistent'],1,Monothiooxamide,serjeant,,A,, +serjeant2123,NC(=O)C(N)=S,"InChI=1S/C2H4N2OS/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",pKa1,11.53,25,"I=0.1(KCl), mixed constant (Values for I=0.02, 0.05, 0.25, 0.50, 1.00 are also given)","O5, R4",Approximate,C13,,,"acetamide, 2-amino-2-thioxo-",['manual_inconsistent'],1,Monothiooxamide,serjeant,,A,25 (assumed), +serjeant2124,NCCS(=O)O,"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",pKaH1,2.16,,,,,C22,,,"ethanesulfinic acid, 2-amino-",['manual_inconsistent'],1,Hypotaurine,serjeant,,AH,, +serjeant2124,NCCS(=O)O,"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",pKa1,9.56,,,,,C22,,,"ethanesulfinic acid, 2-amino-",['manual_inconsistent'],1,Hypotaurine,serjeant,,A,, +serjeant2125,COP(=S)(S)OC,"InChI=1S/C2H7O2PS2/c1-3-5(6,7)4-2/h1-2H3,(H,6,7)",pKa1,1.55,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,K5,,,"O,O-Dimethyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant2126,NCCS(=O)(=O)O,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",pKa1,9.07,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"ethanesulfonic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Taurine,serjeant,,A,, +serjeant2127,COP(O)(=S)OC,"InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)",pKa1,1.18,20,7% ethanol,E,,K3,,,"O,O-Dimethyl, O-hydrogen phosphorothioate-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant2128,NCCP(=O)(O)O,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",pKaH1,2.45,not_stated,C=0.02,E3bg,Uncertain,C38,,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2128,NCCP(=O)(O)O,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,7,not_stated,C=0.02,E3bg,Uncertain,C38,,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2128,NCCP(=O)(O)O,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.8,not_stated,C=0.02,E3bg,Uncertain,C38,,,"ethylphosphonic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2129,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.77,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,O-Phosphonoethanolamine,serjeant,,A,, +serjeant2129,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.26,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,O-Phosphonoethanolamine,serjeant,,A,, +serjeant2129,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa1,5.57,25,"I=0.15 (KCl), concentration constants",E3bg,Approximate,O24,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,O-Phosphonoethanolamine,serjeant,,A,, +serjeant2129,NCCOP(=O)(O)O,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",pKa2,10.13,25,"I=0.15 (KCl), concentration constants",E3bg,Approximate,O24,,,"ethyl dihydrogen phosphate, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,O-Phosphonoethanolamine,serjeant,,A,, +serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.84,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, +serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.887,25,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, +serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.791,10,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, +serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.867,15,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, +serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.867,20,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, +serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.936,30,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, +serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.952,35,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, +serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.963,40,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, +serjeant2130,C#CC(=O)O,"InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)",pKa1,1.978,45,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propiolic acid,serjeant,,A,, +serjeant2131,N#CCC#N,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,pKa1,11.19,25,,E3bg,Uncertain,P18,,,Propanedinitrile,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malononitrile,serjeant,,A,, +serjeant2131,N#CCC#N,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,pKa1,11.2,25,,E3bg,Approximate,B118,Thermodynamic quantities are also given,,Propanedinitrile,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malononitrile,serjeant,,A,, +serjeant2132,N#Cc1[nH]nnc1N,"InChI=1S/C3H3N5/c4-1-2-3(5)7-8-6-2/h(H3,5,6,7,8)",pKa1,6.15,20,C=0.00012,O5,Approximate,A41,,,"1,2,3-Triazole-5-carbonitrile, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2133,C#CCO,"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2",pKa1,13.55,25,,C3,Uncertain,B8,,,Prop-2-yn-1-ol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Propargyl alcohol,serjeant,,A,, +serjeant2134,CC(=O)C=O,"InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3",pKa1,11,30,"C=0.01, I=0.1(KCl), mixed constant (pK of hydrate)",E3bg,Uncertain,E18,,,"propanal, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.25,25,C=0.01,E3bg,Approximate,B112,,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, +serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.247,25,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, +serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.267,15,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, +serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.246,20,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, +serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.25,30,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, +serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.267,35,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, +serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.301,40,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, +serjeant2135,C=CC(=O)O,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",pKa1,4.311,45,C=0.01,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acrylic acid,serjeant,,A,, +serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.39,10,"I=0.65, mixed constant",E3bg,Approximate,L31,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, +serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.39,25,"I=0.65, mixed constant",E3bg,Approximate,L31,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, +serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.22,40,"I=0.65, mixed constant",E3bg,Approximate,L31,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, +serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.6,25,"I=0.65, mixed constant",E3bg,Uncertain,O8,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, +serjeant2136,CC(=O)C(=O)O,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",pKa1,2.105,25,I=1.0(NaCl),E3bg,Approximate,T3,, Other value in L27,"propanoic acid, 2-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyruvic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.847,25,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.696,25,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.847,25,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.696,25,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.8,35,"C~0.02, mixed constants","E3bg, R3f",Approximate,D60,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.6,35,"C~0.02, mixed constants","E3bg, R3f",Approximate,D60,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.61,25,"I=0.1(KNO3), concentration constants +pK2 is extrapolated value at C=0","E3bg, R3f",Approximate,P78,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.27,25,"I=0.1(KNO3), concentration constants +pK2 is extrapolated value at C=0","E3bg, R3f",Approximate,P78,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.87,25,"C=0.005, I=0.35","O3, R3d",Approximate,J19,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.7,25,"C=0.005, I=0.35","O3, R3d",Approximate,J19,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.3,20,"C=0.005 +Values are also given in mixed solvents","E3bg, R3a",Uncertain,D44,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.7,20,"C=0.005 +Values are also given in mixed solvents","E3bg, R3a",Uncertain,D44,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.87,25,"C=0.005 +Values are also given in mixed solvents",E3bg,Approximate,G23,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.69,25,"C=0.005 +Values are also given in mixed solvents",E3bg,Approximate,G23,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,,D2O +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,3.37,25,"C=0.005 +Values are also given in mixed solvents",E3bg,Approximate,G23,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,25 (assumed),D2O +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,6.12,25,"C=0.005 +Values are also given in mixed solvents",E3bg,Approximate,G23,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,25 (assumed),D2O +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,3.3,25,"C=0.02, I=0.11(NaCl) +pH of 0.01M DCl in 0.1 M NaCl taken as 1.70",E3bg,Approximate,L38,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,,D2O +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.882,5,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.869,10,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.857,15,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.851,20,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.849,30,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.855,35,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.863,40,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.876,45,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.663,5,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.666,10,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.673,15,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.683,20,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.71,30,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.729,35,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.751,40,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.774,45,I=0.01,E1ch,Reliable,I27,," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.881,5,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.867,10,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.856,15,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.849,20,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.849,30,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.855,35,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.862,40,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa1,2.875,45,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.664,5,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.666,10,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.673,15,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.683,20,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.711,30,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.73,35,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.752,40,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2137,O=C(O)CC(=O)O,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",pKa2,5.775,45,I=0.01,E1,Reliable,D11,Thermodynamic quantities are derived from the results; Thermodynamic quantities are derived from the results," Other values in D33, L33, N3, N32, R5, W40, and Y12",Propanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malonic acid,serjeant,,A,, +serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa1,1.89,20,C=0.025,E3bg,Uncertain,Z17,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, +serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa2,4.28,20,C=0.025,E3bg,Uncertain,Z17,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, +serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa1,2.37,25,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, +serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa2,4.74,25,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, +serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa1,2.38,37,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, +serjeant2138,O=C(O)C(O)C(=O)O,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",pKa2,4.76,37,C=0.025,E3bg,Uncertain,P19,,,"propanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tartronic acid,serjeant,,A,, +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.15,25,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.44,25,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.17,25,"In aqueous KOH, H_ scale",O7,Uncertain,Y3,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.27,20,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7.08,30,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,7,35,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKaH1,6.9,40,I=0.55,E3bg,Approximate,S108,,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.89,15.3,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.43,25.3,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2139,c1c[nH]cn1,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",pKa1,14.02,35.2,I=0.5(NaCl) Calculated from hydrolytic data,O7,Uncertain,G14,Thermodynamic quantities are derived from the results,,Imidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2140,c1cn[nH]c1,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",pKa1,14.21,25,"In aqueous KOH, H_ scale",O7,Uncertain,Y3,,,Pyrazole,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,KOH +serjeant2141,C=CCO,"InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2",pKa1,15.5,25,,C3,Uncertain,B8,,,2-Propen-1-ol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Allyl alcohol,serjeant,,A,, +serjeant2142,CC(C)=O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,pKa1,20,,,KIN,Uncertain,B47,,,Propanone,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetone,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.875,25,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.88,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.9,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.66,20,I=0.1(NaClO4),E3bg,Approximate,P79,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.86,25,"C=0.01, mixed constant. Value in mixed solvent also given",E3bg,Approximate,M82,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.69,25,"I=0.1(KCl), concentration constant",E3bg,Approximate,S1,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.89,25,I=0.0025-1.8(KCl),"E3bg, R4",Approximate,S1,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.7,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.873,15,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.87,20,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.88,30,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.891,35,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.901,40,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.912,45,"C=0.05, I=1.0(KCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.9,50,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,5.07,100,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,5.3,150,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,5.64,200,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,5.92,225,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx","C2, R1b",,E13,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.69,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. +P=1000 (atm.)",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (atm.),A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.5,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. +P=2000 (atm.)",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (atm.),A,, +serjeant2143,CCC(=O)O,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,4.35,25,"Equation derived for variation with temperature. +*Values at 150, 200, and 225 C values are Uncert., otherwise Approx. +P=3000 (atm.)",C1,Uncertain,H7,,,Propanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (atm.),A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.57,25,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.57,25,C=0.01. Values in mixed solvents also given,E3bg,Approximate,B113,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.31,20,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,P79,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.36,20,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S8,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.4,25,"I=1.0(KCl), concentration constant",E3bg,Approximate,S18,,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.538,5,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.544,10,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.551,15,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.559,20,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.583,30,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.597,35,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.613,40,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.631,45,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2144,COCC(=O)O,"InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.651,50,"I=0.02-0.096, molality scale",E1a,Reliable,K29,Thermodynamic quantities are derived from the results,,"acetic acid, methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2145,CCC(=O)OO,"InChI=1S/C3H6O3/c1-2-3(4)6-5/h5H,2H2,1H3",pKa1,8.1,23,C=0.1,E3bg,Uncertain,E27,,,Peroxypropanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant2146,CC(O)C(=O)O,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",pKa1,3.83,31,,E3bg,Approximate,C83,,,"propanoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Lactic acid,serjeant,,A,, +serjeant2146a,O=C(O)CCO,"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",pKa1,4.52,31,"I=0.1(KCl), mixed constant",E3bg,Approximate,C83,,,"propanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2146a,O=C(O)CCO,"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",pKa1,4.49,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,,"propanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2147,C=CCS,"InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2",pKa1,10,25,Gas solubility method,,Very uncertain,K58,,,2-Propene-1-thiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2148,CCCO,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",pKa1,16.1,25,,KIN,Uncertain,M126,,,1-Propanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2149,CC(C)O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",pKa1,17.1,25,,KIN,Uncertain,M126,,,2-Propanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2150,COCCO,"InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",pKa1,14.8,25,,C3,Uncertain,B8,,,"ethanol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2151,CC(O)CO,"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",pKa1,14.9,25,,KIN,Uncertain,M126,,,"1,2-Propanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2152,OCCCO,"InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2",pKa1,15.1,25,,KIN,Uncertain,M126,,,"1,3-Propanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2153,CC(C)OO,"InChI=1S/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3",pKa1,12.1,20,,O5,Uncertain,E27,,,Isopropyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2154,OCC(O)CO,"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",pKa1,14.4,,,C3,,L63,,,"1,2,3-Propanetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glycerol,serjeant,,A,, +serjeant2155,CC(C)S,"InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3",pKa1,10.86,25,"C=0.0001 +Heat of ionization=5.38 kcal/mol",O5,Approximate,I20,,,2-Propanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2156,O=C(C(F)(F)F)C(F)(F)F,"InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9",pKa1,6.58,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.845,25,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.767,10,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.796,15,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.82,20,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2157,O=C(O)C#CCl,"InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.864,30,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.855,25,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.786,10,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.814,15,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.839,20,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.875,30,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.9,35,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2158,O=C(O)C#CBr,"InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)",pKa1,1.915,40,,C2,Reliable,G51,Thermodynamic quantities are derived from the results,,"propynoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2159,O=C(O)C(F)(F)C(F)(F)F,"InChI=1S/C3HF5O2/c4-2(5,1(9)10)3(6,7)8/h(H,9,10)",pKa1,-0.41,not_stated,C=0.006-1.0,NMR(19F),Uncertain,H35,,,"propanoic acid, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2160,O=C(C(F)F)C(F)F,InChI=1S/C3H2F4O/c4-2(5)1(8)3(6)7/h2-3H,pKa1,8.79,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2161,OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",pKa1,9.3,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2161,OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",pKa1,9.3,25,Mixed constant,E3bg,Uncertain,K38,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2161,OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",pKa1,9.3,25,Mixed constant,E3bg,Uncertain,D65,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2161,OC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",pKa1,9.3,,Conditions not stated,,Uncertain,M73,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2162,O=c1cnnc[nH]1,"InChI=1S/C3H3N3O/c7-3-1-5-6-2-4-3/h1-2H,(H,4,6,7)",pKa1,7.15,not_stated,"C<0.0001, I=0.01, mixed constant",O5,Uncertain,B137,,,"1,2,4-Triazin-5(2H)-one",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.471,25,"C=0.00032-0.000477 +lambda_0=393.23","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.33,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.5,25,I<0.07,,,B51,,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.94,25,Based on pK=5.28 for acetic acid in D2O,,,B51,,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.445,5,"C=0.00032-0.000477 +lambda_0=275.89","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.447,10,"C=0.00032-0.000477 +lambda_0=305.32","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.452,15,"C=0.00032-0.000477 +lambda_0=334.77","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.46,20,"C=0.00032-0.000477 +lambda_0=364.06","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.482,30,"C=0.00032-0.000477 +lambda_0=421.97","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.496,35,"C=0.00032-0.000477 +lambda_0=450.21","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.511,40,"C=0.00032-0.000477 +lambda_0=478.10","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2163,N#CCC(=O)O,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",pKa1,2.528,45,"C=0.00032-0.000477 +lambda_0=505.48","C2, R1c",Reliable,F6,Thermodynamic quantities are derived from the results,,"acetic acid, cyano-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,7,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,, +serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa2,12.9,25,C=0.001,E3bg,Uncertain,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,25 (assumed), +serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,7,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,, +serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa2,12.9,25,Titrant (CH3)4NOH,O5,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,25 (assumed), +serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,7,25,C=0.01,E3bg,Uncertain,K9,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,, +serjeant2164,O=c1cn[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,6.9,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,6-Azauracil,serjeant,,A,, +serjeant2165,O=c1nc[nH][nH]c1=O,"InChI=1S/C3H3N3O2/c7-2-3(8)6-5-1-4-2/h1H,(H,6,8)(H,4,5,7)",pKaH1,7.21,not_stated,"C<0.0001, I=0.01, mixed constants",O5,Uncertain,B137,,,"1,2,4-Triazine-5,6(1H,2H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2165,O=c1nc[nH][nH]c1=O,"InChI=1S/C3H3N3O2/c7-2-3(8)6-5-1-4-2/h1H,(H,6,8)(H,4,5,7)",pKa1,12.07,not_stated,"C<0.0001, I=0.01, mixed constants",O5,Uncertain,B137,,,"1,2,4-Triazine-5,6(1H,2H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2166,O=c1nc[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)",pKa1,6.5,20,C=0.02,E3bg,Uncertain,A36,,,"1,3,5-Triazine-2,4(1H,3H)-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2166,O=c1nc[nH]c(=O)[nH]1,"InChI=1S/C3H3N3O2/c7-2-4-1-5-3(8)6-2/h1H,(H2,4,5,6,7,8)",pKa1,6.73,25,"Titrant (CH3)NOH, constant corrected for hydrolysis",E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2167,O=C(O)c1c[nH]nn1,"InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)",pKa1,3.22,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2167,O=C(O)c1c[nH]nn1,"InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)",pKa2,8.73,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2168b,Cl/C=C/C(=O)O,"InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+",pKa1,3.79,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2168a,Cl\C=C/C(=O)O,"InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",pKa1,3.45,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2169b,Br/C=C/C(=O)O,"InChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+",pKa1,3.71,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2169a,Br\C=C/C(=O)O,"InChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",pKa1,3.32,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2170b,I/C=C/C(=O)O,"InChI=1S/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+",pKa1,3.74,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2170a,I\C=C/C(=O)O,"InChI=1S/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-",pKa1,3.42,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2171,O=c1[nH][nH]c(=O)c(=O)[nH]1,"InChI=1S/C3H3N3O3/c7-1-2(8)5-6-3(9)4-1/h(H,5,8)(H2,4,6,7,9)",pKa1,2.95,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5,6(1H,2H,4H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2173b,[N+](=O)([O-])/C=C/C(=O)O,"InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+",pKa1,2.58,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2174,N#CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H3N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1H2",pKa1,2.27,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"propanenitrile, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2174,N#CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H3N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1H2",pKa1,2.34,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"propanenitrile, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2175,O=C1NC(=O)C(=NO)C(=O)N1,"InChI=1S/C4H3N3O4/c8-2-1(7-11)3(9)6-4(10)5-2/h11H,(H2,5,6,8,9,10)",pKa1,4.41,,,O5,Uncertain,T13,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-",['manual_inconsistent'],1,Violuric acid,serjeant,,A,, +serjeant2175,O=C1NC(=O)C(=NO)C(=O)N1,"InChI=1S/C4H3N3O4/c8-2-1(7-11)3(9)6-4(10)5-2/h11H,(H2,5,6,8,9,10)",pKa2,9.66,,,O5,Uncertain,T13,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-",['manual_inconsistent'],1,Violuric acid,serjeant,,A,, +serjeant2176,O=c1[nH]c(O)c([N+](=O)[O-])c(=O)[nH]1,"InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h(H3,5,6,8,9,10)",pKa2,10.25,,,O5,Uncertain,T13,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-nitro-",['manual_inconsistent'],1,Dilituric acid,serjeant,,A,, +serjeant2177,S=c1cn[nH]c(=S)[nH]1,"InChI=1S/C3H3N3S2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,5.66,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazine-3,5(2H,4H)-dithione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"2,4-Dithio-6-azauracil",serjeant,,A,, +serjeant2178,Nc1nc(=O)cn[nH]1,"InChI=1S/C3H4N4O/c4-3-6-2(8)1-5-7-3/h1H,(H3,4,6,7,8)",pKa1,1.55,25,,O5,Approximate,P70,,,"1,2,4-Triazine-5(2H)-one, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2179,CC(=O)C(Cl)Cl,"InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3",pKa1,14.9,,,KIN,Uncertain,B47,,,"propanone, 1,1-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2180,OCC(F)(F)C(F)F,"InChI=1S/C3H4F4O/c4-2(5)3(6,7)1-8/h2,8H,1H2",pKa1,12.74,25,,C3,Approximate,B8,,,"1-Propanol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2181,O=C1CNC(=O)N1,"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",pKa1,8.93,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydantoin,serjeant,,A,, +serjeant2181,O=C1CNC(=O)N1,"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",pKa1,9.15,25,C=0.001,E3bg,Approximate,G62,,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydantoin,serjeant,,A,, +serjeant2181,O=C1CNC(=O)N1,"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",pKa1,9.16,18,I=0.01,O5,Uncertain,E4,,,"Imidazolidine-2,4-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydantoin,serjeant,,A,18+3, +serjeant2182,Nc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C3H4N4O2/c4-1-2(8)5-3(9)7-6-1/h(H2,4,6)(H2,5,7,8,9)",pKa1,7.35,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2183,Nc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKaH1,1.8,not_stated,,O5,Uncertain,H43,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Ammelide,serjeant,,AH,, +serjeant2183,Nc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa1,6.9,not_stated,,O5,Uncertain,H43,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Ammelide,serjeant,,A,, +serjeant2183,Nc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)",pKa2,13.5,not_stated,,O5,Uncertain,H43,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Ammelide,serjeant,,A,, +serjeant2184,O=C(C=NO)C=NO,"InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H",pKa1,7.65,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2184,O=C(C=NO)C=NO,"InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H",pKa1,7.58,not_stated,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Very uncertain,M103,,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2184,O=C(C=NO)C=NO,"InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H",pKa2,8.85,not_stated,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Very uncertain,M103,,,"propanone, 1,3-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2185,CSC(=O)C(=O)O,"InChI=1S/C3H4O3S/c1-7-3(6)2(4)5/h1H3,(H,4,5)",pKa1,0.54,30,"I=1.0, mixed constant (Estimated thermodynamic value=1)",O5,Uncertain,H35,,,"acetic acid, 2-methylthio-2-oxo-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2186,COC(=O)C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N2O6/c1-11-3(6)2(4(7)8)5(9)10/h2H,1H3",pKa1,0.98,20,In aqueous Ho scale,O6,Uncertain,T58a,,,"Methyl 2,2-dinitroacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2",pKa1,1.15,5,"In aqueous Hcl solutions, H_ scale",O6,Uncertain,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,Hcl +serjeant2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2",pKa1,1.11,20,"In aqueous Hcl solutions, H_ scale",O6,Uncertain,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,Hcl +serjeant2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2",pKa2,5.04,5,"In aqueous Hcl solutions, H_ scale",O5,Approximate,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,Hcl +serjeant2187,O=[N+]([O-])C(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H4N4O8/c8-4(9)2(5(10)11)1-3(6(12)13)7(14)15/h2-3H,1H2",pKa2,4.96,20,"In aqueous Hcl solutions, H_ scale",O5,Approximate,N39,,,"propane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,Hcl +serjeant2188,Cc1nc(=S)s[nH]1,"InChI=1S/C3H4N2S2/c1-2-4-3(6)7-5-2/h1H3,(H,4,5,6)",pKa1,5.18,25,"C=0.01, mixed constant",E3bg,Approximate,G30,,,"1,2,4-Thiadiazole-5(2H)-thione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2189,Cc1n[nH]c(=S)s1,"InChI=1S/C3H4N2S2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)",pKa1,4.9,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Thiadiazole-2(3H)-thione, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2190,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKaH1,2.47,25,Mixed constant,E3bg,Uncertain,T43,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2190,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKa1,11.04,25,Mixed constant,E3bg,Uncertain,T43,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2190,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKaH1,2.3,,Mixed constant,O,,Z14,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2190,N#CCC(=O)NN,"InChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)",pKa1,11.15,,Mixed constant,O,,Z14,,,"acetohydrazide, 2-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2191,Nc1nc(N)[nH]c(=O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKaH1,4.5,,,O5,Uncertain,H43,,,"1,3,5-Triazin-2(1H)-one, 4,6-diamino-",['manual_inconsistent'],1,Ammeline,serjeant,,AH,, +serjeant2191,Nc1nc(N)[nH]c(=O)n1,"InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)",pKa1,9.4,,,O5,Uncertain,H43,,,"1,3,5-Triazin-2(1H)-one, 4,6-diamino-",['manual_inconsistent'],1,Ammeline,serjeant,,A,, +serjeant2192,CC(=O)CCl,"InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3",pKa1,16.5,,,KIN,Uncertain,B47,,,"propanone, 1-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2193,CC(=O)CBr,"InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3",pKa1,16.1,,,KIN,Uncertain,B47,,,"propanone, 1-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2194,CC(=O)C=NO,"InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3",pKa1,8.35,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"propanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2194,CC(=O)C=NO,"InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3",pKa1,8.3,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"propanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2195,O=C1CNNC(=O)N1,"InChI=1S/C3H5N3O2/c7-2-1-4-6-3(8)5-2/h4H,1H2,(H2,5,6,7,8)",pKa1,10.3,25,C=0.001,E3bg,Uncertain,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 1,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,"6-Azauracil, 6-dihydro",serjeant,,A,, +serjeant2195,O=C1CNNC(=O)N1,"InChI=1S/C3H5N3O2/c7-2-1-4-6-3(8)5-2/h4H,1H2,(H2,5,6,7,8)",pKa1,10.3,25,Titrant (CH3)4NOH,E3bg,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 1,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,"6-Azauracil, 6-dihydro",serjeant,,A,, +serjeant2196,O=C1NCNC(=O)N1,"InChI=1S/C3H5N3O2/c7-2-4-1-5-3(8)6-2/h1H2,(H3,4,5,6,7,8)",pKa1,10.7,25,Titrant N(Me)4OH,E3bg,Uncertain,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Azauracil, 5,6-dihydro",serjeant,,A,, +serjeant2197,CC(Cl)C(=O)O,"InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)",pKa1,2.89,25,"C=0.01 +Values in mixed solvents also given",E3bg,Approximate,B113,,,"propanoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2198,O=C(O)CCCl,"InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)",pKa1,4.08,25,"C=0.01 +Values in mixed solvents also given",E3bg,Approximate,B113,,,"propanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2198,O=C(O)CCCl,"InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)",pKa1,3.93,25,"I=1.0(KCl), mixed constant",E3bg,Approximate,S18,,,"propanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2199,CC(Br)C(=O)O,"InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)",pKa1,3.01,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S1,,,"propanoic acid, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2200,O=C(O)CCBr,"InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)",pKa1,4.01,25,"C=0.01 +Value in mixed solvents also given",E3bg,Approximate,B113,,,"propanoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2200,O=C(O)CCBr,"InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)",pKa1,4.07,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S1,,,"propanoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2201,CC(=O)C[N+](=O)[O-],"InChI=1S/C3H5NO3/c1-3(5)2-4(6)7/h2H2,1H3",pKa1,5.1,25,,E3bg,Approximate,P18,,,"propanone, 1-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2202,NC(C(=O)O)C(=O)O,"InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)",pKaH1,3.32,20,C=0.0027,E3bg,Approximate,S45,,,"propanedioic acid, amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2202,NC(C(=O)O)C(=O)O,"InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)",pKa1,9.83,20,C=0.0027,E3bg,Approximate,S45,,,"propanedioic acid, amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2203,O=[N+]([O-])C(C=NO)C=NO,"InChI=1S/C3H5N3O4/c7-4-1-3(2-5-8)6(9)10/h1-3,7-8H",pKa2,10.4,not_stated,,O5,Uncertain,D36,,,"propanedial dioxime, 2-nitro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2203,O=[N+]([O-])C(C=NO)C=NO,"InChI=1S/C3H5N3O4/c7-4-1-3(2-5-8)6(9)10/h1-3,7-8H",pKa3,11.5,not_stated,,O5,Uncertain,D36,,,"propanedial dioxime, 2-nitro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2204,CC(O[N+](=O)[O-])C(=O)O,"InChI=1S/C3H5NO5/c1-2(3(5)6)9-4(7)8/h2H,1H3,(H,5,6)",pKa1,2.39,not_stated,C=0.025,E3bg,Uncertain,M9,,,"propanoic acid, 2-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2205,O=C(O)CCO[N+](=O)[O-],"InChI=1S/C3H5NO5/c5-3(6)1-2-9-4(7)8/h1-2H2,(H,5,6)",pKa1,3.97,not_stated,C=0.025,E3bg,Uncertain,M9,,,"propanoic acid, 3-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2206,NC(=O)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H5N3O5/c4-2(7)1-3(5(8)9)6(10)11/h3H,1H2,(H2,4,7)",pKa1,3.41,20,,O5,Approximate,T58a,,,"propanamide, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2207,O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H5N3O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,1-2H2",pKa1,3.24,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"propane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2207,O=[N+]([O-])CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H5N3O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,1-2H2",pKa1,3.37,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"propane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2208,C=C(OP(=O)(O)O)C(=O)O,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",pKa2,3.4,,I=0.1 [(n-C3H7)NI],E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2208,C=C(OP(=O)(O)O)C(=O)O,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",pKa3,6.35,,I=0.1 [(n-C3H7)NI],E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2208,C=C(OP(=O)(O)O)C(=O)O,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",pKa2,3.5,,I=0.4,E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2208,C=C(OP(=O)(O)O)C(=O)O,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",pKa3,6.4,,I=0.4,E3bg,Uncertain,W41,,,"propenoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2209,O=[N+]([O-])OCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H5N3O7/c7-4(8)3(5(9)10)1-2-13-6(11)12/h3H,1-2H2",pKa1,3.67,20,,O5,Approximate,T58a,,,"propane, 1,1-dinitro-3-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2210,CC(=O)CS,"InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3",pKa1,7.86,25,,E3bg,Approximate,K58,,,"propanone, 1-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2212,CC(C=NO)=NO,"InChI=1S/C3H6N2O2/c1-3(5-7)2-4-6/h2,6-7H,1H3",pKa1,9.7,25,,E3bg,Uncertain,U10,,,"propanone oxime, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2213,CSCC(=O)O,"InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)",pKa1,3.655,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, methylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2214,COC(=O)CS,"InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3",pKa1,8.03,25,,O5,Approximate,K69,,,Methyl 2-mercaptoacetate,['manual_inconsistent'],1,Methylthioglycolate,serjeant,,A,, +serjeant2214,COC(=O)CS,"InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3",pKa1,7.68,20,,E3bg,Uncertain,D8,,,Methyl 2-mercaptoacetate,['manual_inconsistent'],1,Methylthioglycolate,serjeant,,A,, +serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa1,3.63,20,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, +serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.24,20,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, +serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa1,3.66,30,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, +serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.18,30,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, +serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa1,3.7,40,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, +serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.11,40,"I=C=0.01, mixed constants",E3bg,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, +serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.26,20,C=0.001,Polarography,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, +serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10.19,30,C=0.001,Polarography,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, +serjeant2215,CC(S)C(=O)O,"InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)",pKa2,10,40,C=0.001,Polarography,Approximate,S17,,,"propanoic acid, 2-mercapto-",['manual_inconsistent'],1,Thiolactic acid,serjeant,,A,, +serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.84,25,"C=0.00015 +heat of ionization=6.10 kcal/mol",O5,Approximate,I20,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa1,4.38,25,"I=0.2, mixed constants",E3bg,Approximate,F9,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.38,25,"I=0.2, mixed constants",E3bg,Approximate,F9,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa1,4.27,30,"I=0.1(KCl), mixed constant",E3bg,Approximate,C23,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.2,20,"I=0.1(KCl), mixed constant",O5,Approximate,D8,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.03,30,"I=0.1(KCl), mixed constant",O5,Approximate,D8,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,9.85,40,"I=0.1(KCl), mixed constant",O5,Approximate,D8,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2216,O=C(O)CCS,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",pKa2,10.05,30,"C=0.005, I=0.3(KCl)",E3bg,Approximate,F42,,,"propanoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2217,O=C(O)C(S)CS,"InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)",pKa1,3.45,,Microconstants calculated,E3bg,,T9,,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2217,O=C(O)C(S)CS,"InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)",pKa2,9.54,,Microconstants calculated,E3bg,,T9,,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2217,O=C(O)C(S)CS,"InChI=1S/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)",pKa3,11.55,,Microconstants calculated,E3bg,,T9,,,"propanoic acid, 2,3-dimercapto-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2218,COC(=O)C[SeH],"InChI=1S/C3H6O2Se/c1-5-3(4)2-6/h6H,2H2,1H3",pKa1,4.7,25,,O5,Approximate,K69,,,Methyl 2-hydroselenoacetate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2219,O=[N+]([O-])CCC=NO,"InChI=1S/C3H6N2O3/c6-4-2-1-3-5(7)8/h2,6H,1,3H2",pKaH1,4.5,,,O5,Uncertain,D36,,,"propanal oxime, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2219,O=[N+]([O-])CCC=NO,"InChI=1S/C3H6N2O3/c6-4-2-1-3-5(7)8/h2,6H,1,3H2",pKa1,10.5,,,O5,Uncertain,D36,,,"propanal oxime, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2220,C=CCS(=O)(=O)O,"InChI=1S/C3H6O3S/c1-2-3-7(4,5)6/h2H,1,3H2,(H,4,5,6)",pKa1,-0.89,,I=2.0(HCl-NaCl),O6,Uncertain,M76,,,2-Propene-1-sulfonic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Allylsulfonic acid,serjeant,,A,, +serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.65,25,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given",E3ag,Approximate,B45,,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.61,20,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given",O5,Approximate,T58a,,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.7,5,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.53,20,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.36,40,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.22,60,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given",O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2221,CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,5.52,20,"I=0.002 +Derived from equilibrium values of pH achieved in 10-60 mins. +Microscopic constants are also given",O5,Uncertain,S83,Thermodynamic quantities are also given,,"propane, 1,1-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2222,O=S1(=O)CCS(=O)(=O)C1,"InChI=1S/C3H6O4S2/c4-8(5)1-2-9(6,7)3-8/h1-3H2",pKa1,13.9,25,No details,,Uncertain,C76,,,"1,3-Dithiacyclopentane, 1,1,3,3-tetraoxide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2223,COCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O5/c1-10-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,3.48,25,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,S77,,,"ethane, 1-methoxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2223,COCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N2O5/c1-10-2-3(4(6)7)5(8)9/h3H,2H2,1H3",pKa1,3.56,20,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,T58a,,,"ethane, 1-methoxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.73,20,,O5,Approximate,T58a,,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.68,5,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.52,20,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.37,40,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2224,O=[N+]([O-])C(CCO)[N+](=O)[O-],"InChI=1S/C3H6N2O5/c6-2-1-3(4(7)8)5(9)10/h3,6H,1-2H2",pKa1,4.24,60,,O5,Uncertain,S81,Thermodynamic quantities are derived from the results,,"1-Propanol, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2225,O=C(O)CCS(=O)(=O)O,"InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)",pKa2(COOH),4.74,25,"C=0.002, I=0.01, mixed constant",E3bg,Approximate,B58,,,"propanoic acid, 3-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2225,O=C(O)CCS(=O)(=O)O,"InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)",pKa2,4.52,not_stated,"C=0.002, I=0.01, mixed constant",E,Uncertain,B21,,,"propanoic acid, 3-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2226,CN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N4O6/c1-4(7(12)13)2-3(5(8)9)6(10)11/h3H,2H2,1H3",pKa1,2.69,20,,O5,Approximate,T58a,,,"ethylamine, N-methyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2227,O=[N+]([O-])NCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H6N4O6/c8-5(9)3(6(10)11)1-2-4-7(12)13/h3-4H,1-2H2",pKa1,3.71,20,,O5,Approximate,T58a,,,"propylamine, N,3,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2228,CC(C)=NO,"InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3",pKa1,12.42,25,,KIN,Uncertain,K28,,,Propanone oxime,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKaH1,2.3,,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,AH,, +serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.14,,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,A,, +serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,9.73,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,A,, +serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.22,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,A,, +serjeant2229,CNCC(=O)O,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",pKa1,10.45,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"acetic acid, methylamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sarcosine,serjeant,,A,, +serjeant2230,CCC[N+](=O)[O-],"InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3",pKa1,8.98,25,,E3bg,Approximate,W22,,,"propane, 1-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2231,CC(C)[N+](=O)[O-],"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",pKa1,7.7-7.8,25,,E3bg,Uncertain,W22,,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2231,CC(C)[N+](=O)[O-],"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",pKa1,7.68,25,"C=0.05-0.06, equilibrium requires 12-24 hours",E3bg,Approximate,T67,,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2231,CC(C)[N+](=O)[O-],"InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3",pKa1,7.63,30,"C=0.05-0.06, equilibrium requires 12-24 hours",E3bg,Approximate,T67,,,"propane, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2232,CCC(=O)NO,"InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)",pKa1,9.5,20,C=0.01,E3d,Uncertain,W39,,,Propanohydroxamic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,2.35,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,M61,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,AH,, +serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,9.59,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,M61,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,A,, +serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,2.2,20,"C=0.002, I=0.1(KCl)",E3bg,Uncertain,G16,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,AH,, +serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,9.84,20,"C=0.002, I=0.1(KCl)",E3bg,Approximate,G16,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,A,20 (assumed), +serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,2.31,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,AH,, +serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,9.73,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,A,, +serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,2.39,25,"Change of optical rotation with pH, mixed constant",,Approximate,R12,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,AH,, +serjeant2233,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,9.84,25,"Change of optical rotation with pH, mixed constant",,Uncertain,R12,, Other values in H17 J5 L27 M72 and P28,"propanoic acid, 2-amino-",['manual_inconsistent'],1,α-Alanine,serjeant,,A,25 (assumed), +serjeant2234,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKaH1,3.51,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,,,"propanoic acid, 2-amino-",['manual_inconsistent'],1,β-Alanine,serjeant,,AH,, +serjeant2234,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,10.2,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,C44,,,"propanoic acid, 2-amino-",['manual_inconsistent'],1,β-Alanine,serjeant,,A,, +serjeant2234,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,10.55,30,"I=0.1 (KCl), mixed constant",E3bg,Approximate,C23,,,"propanoic acid, 2-amino-",['manual_inconsistent'],1,β-Alanine,serjeant,,A,, +serjeant2234,CC(N)C(=O)O,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",pKa1,10.17,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"propanoic acid, 2-amino-",['manual_inconsistent'],1,β-Alanine,serjeant,,A,, +serjeant2236,CC(O)C(=O)NO,"InChI=1S/C3H7NO3/c1-2(5)3(6)4-7/h2,5,7H,1H3,(H,4,6)",pK(L-isomer),9.35,,I=0.2(NaCl),E3bg,Uncertain,C72,,,"propanohydroxamic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1']",2,Lactohydroxamic acid,serjeant,,other,, +serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.18,37,"I=0.15(KNO3), mixed constants",E3bg,Approximate,P34,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,AH,, +serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.84,37,"I=0.15(KNO3), mixed constants",E3bg,Approximate,P34,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,A,, +serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.3,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,AH,, +serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.34,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,A,, +serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.29,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,AH,, +serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,9.12,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,A,, +serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKaH1,2.27,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,AH,, +serjeant2237,N[C@@H](CO)C(=O)O,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",pKa1,8.78,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"propanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serine,serjeant,,A,, +serjeant2238,C=CC[As](=O)(O)O,"InChI=1S/C3H7AsO3/c1-2-3-4(5,6)7/h2H,1,3H2,(H2,5,6,7)",pKa1,4.48,not_stated,Mixed constants,E3bg,Uncertain,C42,,,2-Propene-1-arsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2238,C=CC[As](=O)(O)O,"InChI=1S/C3H7AsO3/c1-2-3-4(5,6)7/h2H,1,3H2,(H2,5,6,7)",pKa2,7.51,not_stated,Mixed constants,E3bg,Uncertain,C42,,,2-Propene-1-arsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2239,NCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C3H7N3O4/c4-2-1-3(5(7)8)6(9)10/h3H,1-2,4H2",pKa1,2.71,20,,O5,Approximate,T58a,,,"propylamine, 3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2240,O=C(O)C(CO)OP(=O)(O)O,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",pKa2,3.55,,I=0.1[(n-C3H7)4NI],E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Glyceric acid-2-phosphate,serjeant,,A,, +serjeant2240,O=C(O)C(CO)OP(=O)(O)O,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",pKa3,7,,I=0.1[(n-C3H7)4NI],E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Glyceric acid-2-phosphate,serjeant,,A,, +serjeant2240,O=C(O)C(CO)OP(=O)(O)O,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",pKa2,3.6,,I=0.4,E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Glyceric acid-2-phosphate,serjeant,,A,, +serjeant2240,O=C(O)C(CO)OP(=O)(O)O,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",pKa3,7.1,,I=0.4,E3bg,Uncertain,W41,,,"propanoic acid, 3-hydroxy-2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Glyceric acid-2-phosphate,serjeant,,A,, +serjeant2241,CN(C)C(=S)S,"InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)",pKa1,3.36,25,,KIN,Uncertain,M79,,,"methanedithioic acid, dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dimethyl",serjeant,,A,, +serjeant2242,CCNC(=S)S,"InChI=1S/C3H7NS2/c1-2-4-3(5)6/h2H2,1H3,(H2,4,5,6)",pKa1,3.04,25,,KIN,Uncertain,M79,,,"methanedithioic acid, ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-ethyl,serjeant,,A,, +serjeant2243,OCC(S)CS,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",pKa1,8.62,25,I=0.1(NaCl),"E3bg, R4",Approximate,A71,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,BAL,serjeant,,A,, +serjeant2243,OCC(S)CS,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",pKa2,10.57,25,I=0.1(NaCl),"E3bg, R4",Approximate,A71,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,BAL,serjeant,,A,, +serjeant2243,OCC(S)CS,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",pKa1,8.69,30,I=0.1 (KCl),E3bg,Approximate,L29,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,BAL,serjeant,,A,, +serjeant2243,OCC(S)CS,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",pKa2,10.72,30,I=0.1 (KCl),E3bg,Approximate,L29,,,"1-Propanol, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,BAL,serjeant,,A,, +serjeant2244,COCC(=O)NN,"InChI=1S/C3H8N2O2/c1-7-2-3(6)5-4/h2,4H2,1H3,(H,5,6)",pKa1,2.76,25,mixed constant (?),E3bg,Uncertain,T43,,,"acetohydrazide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2244,COCC(=O)NN,"InChI=1S/C3H8N2O2/c1-7-2-3(6)5-4/h2,4H2,1H3,(H,5,6)",pKa2(NH),12.14,25,mixed constant (?),O5,Uncertain,T43,,,"acetohydrazide, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2245,CC(N)C(=O)NO,"InChI=1S/C3H8N2O2/c1-2(4)3(6)5-7/h2,7H,4H2,1H3,(H,5,6)",pKa1,7.25,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 2-amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), +serjeant2246,NCCC(=O)NO,"InChI=1S/C3H8N2O2/c4-2-1-3(6)5-7/h7H,1-2,4H2,(H,5,6)",pKa1,7.9,25,"C=0.02, I=0.1 (KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 3-amino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), +serjeant2247,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH2,1.3,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,H25,,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2247,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKaH1,6.79,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,H25,,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2247,NCC(N)C(=O)O,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",pKa1,9.51,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,H25,,,"propanoic acid, 2,3-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2248,OCC(O)CS,"InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2",pKa1,9.46,25,I=0.1(NaCl),"E3bg, R4",Approximate,A71,,,"1,2-Propanediol, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2248,OCC(O)CS,"InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2",pKa1,9.51,25,I=0.1(NaCl),E3bg,Approximate,K58,,,"1,2-Propanediol, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2249,O=S(=O)(O)CC(S)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",pKa2,8.84,,I=0.1(KCl),E3b,,P67,,,"1-Propanesulfonic acid, 2,3-dimercapto-",['manual_inconsistent'],1,Unithiol,serjeant,,A,, +serjeant2249,O=S(=O)(O)CC(S)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",pKa3,11.2,,I=0.1(KCl),E3b,,P67,,,"1-Propanesulfonic acid, 2,3-dimercapto-",['manual_inconsistent'],1,Unithiol,serjeant,,A,, +serjeant2249,O=S(=O)(O)CC(S)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",pKa2,8.93,25,"C=0.004-0.01, I=0.1 (KCl)","E3bg, R4",Approximate,A70,,,"1-Propanesulfonic acid, 2,3-dimercapto-",['manual_inconsistent'],1,Unithiol,serjeant,,A,, +serjeant2249,O=S(=O)(O)CC(S)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",pKa3,11.94,25,I=0.1(KCl),"E3bg, R4",Approximate,A70,,,"1-Propanesulfonic acid, 2,3-dimercapto-",['manual_inconsistent'],1,Unithiol,serjeant,,A,, +serjeant2250,O=S(=O)(O)C(CS)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)3(1-7)2-8/h3,7-8H,1-2H2,(H,4,5,6)",pKa2,8.74,,,E3b,,P67,,,"2-Propanesulfonic acid, 1,3-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2250,O=S(=O)(O)C(CS)CS,"InChI=1S/C3H8O3S3/c4-9(5,6)3(1-7)2-8/h3,7-8H,1-2H2,(H,4,5,6)",pKa3,11.67,,,E3b,,P67,,,"2-Propanesulfonic acid, 1,3-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2251,CS(=O)(=O)CS(C)(=O)=O,"InChI=1S/C3H8O4S2/c1-8(4,5)3-9(2,6)7/h3H2,1-2H3",pKa1,12.54,25,C=0.006-0.023,E3bg,Approximate,H42,,,"2,4-Dithiapentane-2,2,4,4-tetraoxide","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Methane, bis(methylsulfonyl)",serjeant,,A,, +serjeant2252,CCOP(C)(=O)O,"InChI=1S/C3H9O3P/c1-3-6-7(2,4)5/h3H2,1-2H3,(H,4,5)",pKa1,2.25,20,C=0.005,E3bg,Uncertain,N28,,,Ethyl hydrogen methylphosphonate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2253,CC(C)P(=O)(O)O,"InChI=1S/C3H9O3P/c1-3(2)7(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,2.55,not_stated,C=0.02,E3bg,Uncertain,C38,,,Isopropylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2253,CC(C)P(=O)(O)O,"InChI=1S/C3H9O3P/c1-3(2)7(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.75,not_stated,C=0.02,E3bg,Uncertain,C38,,,Isopropylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2254,CCP(=O)(O)OC,"InChI=1S/C3H9O3P/c1-3-7(4,5)6-2/h3H2,1-2H3,(H,4,5)",pKa1,1.88,20,Concentration constant,E3bg,Uncertain,A15,,,Methyl hydrogen ethylphosphonate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2255,CC(C)[As](=O)(O)O,"InChI=1S/C3H9AsO3/c1-3(2)4(5,6)7/h3H,1-2H3,(H2,5,6,7)",pKa1,4.86,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isopropylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2255,CC(C)[As](=O)(O)O,"InChI=1S/C3H9AsO3/c1-3(2)4(5,6)7/h3H,1-2H3,(H2,5,6,7)",pKa2,8.36,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isopropylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.72,14.3,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.75,22.2,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.79,31.2,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.86,41.4,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa1,1.93,50.3,C=0.02,E3bg,Uncertain,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.03,14.3,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.02,22.2,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.03,31.2,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.07,41.4,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2256,CC(C)OP(=O)(O)O,"InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)",pKa2,7.07,50.3,C=0.02,E3bg,Approximate,K64,,,Isopropyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2257,CCCOP(=O)(O)O,"InChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)",pKa1,1.88,25,"m=0.04, mixed constants",E3bg,Uncertain,K67,,,Propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2257,CCCOP(=O)(O)O,"InChI=1S/C3H9O4P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H2,4,5,6)",pKa2,6.67,25,"m=0.04, mixed constants",E3bg,Approximate,K67,,,Propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.656,25,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.07,20,I=0.1 (KCl),E3bg,Approximate,S37,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.642,5,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.641,10,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.643,15,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.648,20,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.667,30,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.679,35,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.685,37,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.694,40,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.713,45,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2258,O=P(O)(O)OCC(O)CO,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6.733,60,Thermodynamic quantities are derived from these results,E1a,Reliable,D12,,,"2,3-Dihydroxypropyl dihydrogen phosphate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Glycerol-1-phosphoric acid,serjeant,,A,, +serjeant2259,O=P(O)(O)OC(CO)CO,"InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",pKa2,6,25,"C=0.05, I=1.0(KCl), mixed constant",E3bg,Uncertain,S19,,,(2-Hydroxy-1-hydroxymethyl)ethyl dihydrogen phosphate,['manual_no_smiles'],1,Glycerol-2-phosphoric acid,serjeant,,A,, +serjeant2260,CC(N)CS,"InChI=1S/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3",pKaH1,8.14,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2260,CC(N)CS,"InChI=1S/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3",pKa1,10.81,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2261,CC(S)CN,"InChI=1S/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKaH1,8.1,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2261,CC(S)CN,"InChI=1S/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3",pKa1,10.12,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa2,2.94,25,I=0.5 constants,E3bg,Approximate,C17,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,, +serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa3,7.75,25,I=0.5 constants,E3bg,Approximate,C17,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,, +serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa4,12.4,25,I=0.5 constants,E3bg,Uncertain,C17,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,25 (assumed), +serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa2,3.16,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,, +serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa3,8.04,25,"C=0.005, I=0.032-0.25",E3bg,Approximate,G36,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,, +serjeant2262,CC(C)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(2,10(4,5)6)11(7,8)9/h1-2H3,(H2,4,5,6)(H2,7,8,9)",pKa4,12.1,25,"C=0.005, I=0.032-0.25",E3bg,Uncertain,G36,,,Isopropylidendisphonic acid,['manual_no_smiles'],1,,serjeant,,A,25 (assumed), +serjeant2263,CC(CP(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)",pKa1,<2,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2263,CC(CP(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)",pKa2,2.6,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2263,CC(CP(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)",pKa3,7,20,I=0.1 (KCl),E3bg,Approximate,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2263,CC(CP(=O)(O)O)P(=O)(O)O,"InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)",pKa4,9.27,20,I=0.1 (KCl),E3bg,Approximate,S48,,,"1,2-Propanediyldiphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa1,<2,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa2,2.6,20,I=0.1 (KCl),E3bg,Uncertain,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa3,7.34,20,I=0.1 (KCl),E3bg,Approximate,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,20 (assumed), +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa4,8.35,20,I=0.1 (KCl),E3bg,Approximate,S48,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,20 (assumed), +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa2,2.6,20,"I=0.1(KCl), mixed constant",E3bg,Uncertain,S53,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa3,7.34,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,S53,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,20 (assumed), +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa4,8.35,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,S53,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,20 (assumed), +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa1,1.6,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa2,3.06,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa3,7.65,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, +serjeant2264,O=P(O)(O)CCCP(=O)(O)O,"InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)",pKa4,8.63,,"Average of values at 25, 37, and 50, extrapolated from values at I=0.1-1.0",E3bg,Uncertain,I6,,,"1,3-Propanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Trimethylenediphosphonic acid,serjeant,,A,, +serjeant2266,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,3.2,,No details given,,,S107,,,"1,7-Dicarbadodecaborane(12)-1-carboxylic acid",['manual_no_smiles'],1,Neobarenecarboxylic acid,serjeant,,A,, +serjeant2267,O=C(C(F)(F)Cl)C(F)(F)Cl,"InChI=1S/C3Cl2F4O/c4-2(6,7)1(10)3(5,8)9",pKa1,6.67,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,3-dichloro-1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2268,O=C(C(F)(F)Cl)C(F)(Cl)Cl,"InChI=1S/C3Cl3F3O/c4-2(5,7)1(10)3(6,8)9",pKa1,6.48,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,3-trichloro-1,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2269,O=C(C(F)(Cl)Cl)C(F)(Cl)Cl,"InChI=1S/C3Cl4F2O/c4-2(5,8)1(10)3(6,7)9",pKa1,6.42,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1,3,3-tetrachloro-1,3-difluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2270,ON=C(C(F)(F)F)C(F)(F)F,"InChI=1S/C3HF6NO/c4-2(5,6)1(10-11)3(7,8)9/h11H",pKa1,6,25,Mixed constant,E3bg,Uncertain,K38,,,"propanone oxime, hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2270,ON=C(C(F)(F)F)C(F)(F)F,"InChI=1S/C3HF6NO/c4-2(5,6)1(10-11)3(7,8)9/h11H",pKa1,6,25,Mixed constant,E3bg,Uncertain,D65,,,"propanone oxime, hexafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2271,O=C(C(F)F)C(F)(F)Cl,"InChI=1S/C3HClF4O/c4-3(7,8)1(9)2(5)6/h2H",pKa1,7.9,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1-chloro-1,1,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2272,O=C(C(Br)Br)C(F)(F)F,"InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H",pKa1,7.69,,Conditions not stated (pK of hydrate),,Uncertain,M73,,,"propanone, 1,1-dibromo-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2273,O=c1[nH]nc(Cl)c(=O)[nH]1,"InChI=1S/C3H2ClN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)",pKa1,5.8,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"6-Azauracil, 5-chloro",serjeant,,A,, +serjeant2274,O=c1[nH]nc(Br)c(=O)[nH]1,"InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)",pKa1,6.05,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"6-Azauracil, 5-bromo",serjeant,,A,, +serjeant2274,O=c1[nH]nc(Br)c(=O)[nH]1,"InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)",pKa1,6,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"6-Azauracil, 5-bromo",serjeant,,A,, +serjeant2275,O=c1[nH]nc(I)c(=O)[nH]1,"InChI=1S/C3H2IN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)",pKa1,6.27,not_stated,C=0.005,E3bg,Uncertain,C29,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-iodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5-iodo",serjeant,,A,, +serjeant2276,ONC(C(F)(F)F)C(F)(F)F,"InChI=1S/C3H3F6NO/c4-2(5,6)1(10-11)3(7,8)9/h1,10-11H",pKa1,8.5,25,,E3bg,Uncertain,D65,,,"ethylhydroxylamine, 2,2,2-trifluoro-1-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2277,O=c1ccs[nH]1,"InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)",pKa1,-0.33,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,C82,,,Isothiazol-3(2H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,H2SO4 +serjeant2278,O=C1CSC(=S)N1,"InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",pKa1,5.18,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Rhodanine,serjeant,,A,, +serjeant2279,O=c1[nH]ncc(=S)[nH]1,"InChI=1S/C3H3N3OS/c7-3-5-2(8)1-4-6-3/h1H,(H2,5,6,7,8)",pKa1,6.33,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-5-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"6-Azauracil, 5-mercapto",serjeant,,A,, +serjeant2280,O=c1cn[nH]c(=S)[nH]1,"InChI=1S/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,5.98,25,C=0.001-0.005,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-3-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"6-Azauracil, 2-mercapto",serjeant,,A,, +serjeant2280,O=c1cn[nH]c(=S)[nH]1,"InChI=1S/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)",pKa1,5.98,25,C=0.004,E3bg,Approximate,K9,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-3-thioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,"6-Azauracil, 2-mercapto",serjeant,,A,, +serjeant2281,O=C1CSC(=O)N1,"InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",pKa1,6.44,not_stated,"I=0.01 +Value in mixed solvent also given",O5,Uncertain,T14,,,"Thiazolidine-2,4-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2282,O=C(O)CSC(F)(F)F,"InChI=1S/C3H3F3O2S/c4-3(5,6)9-1-2(7)8/h1H2,(H,7,8)",pKa1,2.95,25,,C2,Approximate,O20,,,"acetic acid, trifluoromethylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2283,O=C(O)CS(=O)C(F)(F)F,"InChI=1S/C3H3F3O3S/c4-3(5,6)10(9)1-2(7)8/h1H2,(H,7,8)",pKa1,2.06,25,,C2,Approximate,O20,,,"acetic acid, trifluoromethylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2284,O=C(O)CS(=O)(=O)C(F)(F)F,"InChI=1S/C3H3F3O4S/c4-3(5,6)11(9,10)1-2(7)8/h1H2,(H,7,8)",pKa1,1.88,25,Compound unstable in aq. solution,C2,Uncertain,O20,,,"acetic acid, trifluoromethylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2285,Cc1n[nH]c(=S)o1,"InChI=1S/C3H4N2OS/c1-2-4-5-3(7)6-2/h1H3,(H,5,7)",pKa1,5.01,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Oxadiazole-2(3H)-thione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2286,O=C(O)CCN(F)F,"InChI=1S/C3H5F2NO2/c4-6(5)2-1-3(7)8/h1-2H2,(H,7,8)",pKa1,3.74,25,Mixed constant,E3bg,Approximate,B37,,,"propanoic acid, 3-difluoroamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2287,O=C(O)CNC(=S)S,"InChI=1S/C3H5NO2S2/c5-2(6)1-4-3(7)8/h1H2,(H,5,6)(H2,4,7,8)",pKaH1,3.12,30,"I=0.1, mixed constants",E3b,Very uncertain,B169,,,"acetic acid, (dithiocarboxy)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2287,O=C(O)CNC(=S)S,"InChI=1S/C3H5NO2S2/c5-2(6)1-4-3(7)8/h1H2,(H,5,6)(H2,4,7,8)",pKa1,3.84,30,"I=0.1, mixed constants",E3b,Very uncertain,B169,,,"acetic acid, (dithiocarboxy)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2288,NCC(O)C(F)(F)F,"InChI=1S/C3H6F3NO/c4-3(5,6)2(8)1-7/h2,8H,1,7H2",pKa2,12.29,,,E3bg,Uncertain,R26,,,"2-Propanol, 1-amino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2289,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa1,8.33,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Cysteine,serjeant,,A,, +serjeant2289,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKa2,10.5,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Cysteine,serjeant,,A,, +serjeant2289,N[C@@H](CS)C(=O)O,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",pKaH1,~2.00,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"propanoic acid, 2-amino-3-mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Cysteine,serjeant,,AH,20 (assumed), +serjeant2290,O=P(O)(O)CCCBr,"InChI=1S/C3H8BrO3P/c4-2-1-3-8(5,6)7/h1-3H2,(H2,5,6,7)",pKa1,2.25,not_stated,C=0.02,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2290,O=P(O)(O)CCCBr,"InChI=1S/C3H8BrO3P/c4-2-1-3-8(5,6)7/h1-3H2,(H2,5,6,7)",pKa2,7.3,not_stated,C=0.02,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2291,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa2,5.8,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"propanoic acid, 2-amino-3-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,O-Phosphonoserine,serjeant,,A,, +serjeant2291,N[C@@H](COP(=O)(O)O)C(=O)O,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",pKa3,9.9,20,I=0.1[(C3H7)4NI],E3bg,Uncertain,H31,,,"propanoic acid, 2-amino-3-phosphonooxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,O-Phosphonoserine,serjeant,,A,, +serjeant2292,CCOP(C)(O)=S,"InChI=1S/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)",pKa1,1.82,20,"C=0.005 in 7% ethanol +81% thione tautomer",E3bg,Very uncertain,K6,,,O-Ethyl O-hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,"7% ethanol +81%" +serjeant2293,CCSP(C)(=O)O,"InChI=1S/C3H9O2PS/c1-3-7-6(2,4)5/h3H2,1-2H3,(H,4,5)",pKa1,2.03,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Ethyl hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2294,CC(C)(N)P(=O)(O)O,"InChI=1S/C3H10NO3P/c1-3(2,4)8(5,6)7/h4H2,1-2H3,(H2,5,6,7)",pKaH1,1.65,25,"C=0.001, I=0.1(KCl), concentration constant",E3bg,Uncertain,D68,,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2294,CC(C)(N)P(=O)(O)O,"InChI=1S/C3H10NO3P/c1-3(2,4)8(5,6)7/h4H2,1-2H3,(H2,5,6,7)",pKa1,5.85,25,"C=0.001, I=0.1(KCl), concentration constant",E3bg,Approximate,D68,,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2294,CC(C)(N)P(=O)(O)O,"InChI=1S/C3H10NO3P/c1-3(2,4)8(5,6)7/h4H2,1-2H3,(H2,5,6,7)",pKa2,10.31,25,"C=0.001, I=0.1(KCl), concentration constant",E3bg,Approximate,D68,,,"ethylphosphonic acid, 1-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2295,CN(C)C(=N)NP(=O)(O)O,"InChI=1S/C3H10N3O3P/c1-6(2)3(4)5-10(7,8)9/h1-2H3,(H4,4,5,7,8,9)",pKaH1,-0.31,30.5,I=0.2(NaCl),KIN,Uncertain,A48,,,"1-Guanidinophosphonic acid, 3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant2295,CN(C)C(=N)NP(=O)(O)O,"InChI=1S/C3H10N3O3P/c1-6(2)3(4)5-10(7,8)9/h1-2H3,(H4,4,5,7,8,9)",pKa1,4.31,30.5,I=0.2(NaCl),E3bg,Approximate,A48,,,"1-Guanidinophosphonic acid, 3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,30.5 (assumed), +serjeant2295,CN(C)C(=N)NP(=O)(O)O,"InChI=1S/C3H10N3O3P/c1-6(2)3(4)5-10(7,8)9/h1-2H3,(H4,4,5,7,8,9)",pKa2,11.3,30.5,I=0.2(NaCl),E3bg,Uncertain,A48,,,"1-Guanidinophosphonic acid, 3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,30.5 (assumed), +serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKaH1,1.9,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,AH,, +serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa1,2,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, +serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa2,4.6,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, +serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa3,5.92,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, +serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa4,7.35,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, +serjeant2296,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",pKa5,10.9,20,"I=0.1[(CH3)4NCl], concentration constants",E3bg,Uncertain,H30,,,"2-Azapropane-1,3-diphosphonic acid, 2-phosphomethyl-",['manual_inconsistent'],1,Nitrolotris(methylenephosphonic acid),serjeant,,A,, +serjeant2298,COP(=O)(NS(C)(=O)=O)OC,"InChI=1S/C3H10NO5PS/c1-8-10(5,9-2)4-11(3,6)7/h1-3H3,(H,4,5)",pKa1,2.2,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O,O-Dimethylphosphoramidate, N-methylsulfonyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol +serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa1,1.04,18.8,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa2,2.5,18.8,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa1,1.23,28.2,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa2,2.53,28.2,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa1,1.3,36.6,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2300,O=C(O)C#CC(=O)O,"InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)",pKa2,2.58,36.6,C=0.01,E3bg,Approximate,B109,,,Butynedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa1,0.55,25,C=0.12-0.17,E3bg,Very uncertain,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.48,25,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,25 (assumed), +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa1,1.2,25,C=0.17,E3bg,Very uncertain,M13,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.48,25,C=0.17,E3bg,Approximate,M13,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,25 (assumed), +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,2.89,25,"I=0.5(NaCl or NaClO4), mixed constant",E3bg,Approximate,T15,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.09,0,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Approximate,I7,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.17,25,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Approximate,I7,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.28,50,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Approximate,I7,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa1,1.5,20,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Uncertain,B126,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,2.93,20,"C=0.02 I=0.1(KCl), mixed constant",E3bg,Uncertain,B126,,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.351,10,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.444,20,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.511,30,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.575,40,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2301,O=c1c(O)c(O)c1=O,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,pKa2,3.624,50,C=0.12-0.17,E3bg,Approximate,S32,Thermodynamic quantities are derived from the results,,"cyclobutenedione, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Squaric acid,serjeant,,A,, +serjeant2302,C=C=CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h3H,1H2,(H,5,6)",pKa1,3.69,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,3-Butadienoic acid",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.59,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, +serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.616,25,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, +serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.618,10,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, +serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.616,15,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, +serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.611,20,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, +serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.618,30,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, +serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.621,35,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, +serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.631,40,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, +serjeant2303,CC#CC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)",pKa1,2.647,45,"C=0.01, I=0.1(NaCl), mixed constant",C2,Reliable,G51,Thermodynamic quantities are derived from the results,,2-Butynoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Tetrolic acid,serjeant,,A,, +serjeant2304,C#CCC(=O)O,"InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)",pKa1,3.32,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,3-Butynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2305,O=C1COC(=O)C1,InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1-2H2,pKa1,3.6,,Conditions not stated,,Uncertain,C45,,,"furan-(5H)-one, 4-hydroxy-","['pubchem_nickname1', 'chemaxon_nickname1']",2,Tetronic acid,serjeant,,A,, +serjeant2306b,O=C(O)/C=C/C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",pKa1,3.095,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Fumaric acid,serjeant,,A,, +serjeant2306b,O=C(O)/C=C/C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",pKa2,4.602,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Fumaric acid,serjeant,,A,, +serjeant2306b,O=C(O)/C=C/C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",pKa1,3.557,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Fumaric acid,serjeant,,A,25 (assumed),D2O +serjeant2306b,O=C(O)/C=C/C(=O)O,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",pKa2,5.025,25,"I=0.02-0.1, molality scale","E1a, R4",Reliable,D2,,,Butanedioic acid trans-Isomer,"['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Fumaric acid,serjeant,,A,25 (assumed),D2O +serjeant2307,O=C(O)CC(=O)C(=O)O,"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",pKa1,2.22,25,I=0.1(KCl),"E3bg, R3d",Approximate,T11,,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Oxaloacetic acid,serjeant,,A,, +serjeant2307,O=C(O)CC(=O)C(=O)O,"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",pKa2,3.89,25,I=0.1(KCl),"E3bg, R3d",Approximate,T11,,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Oxaloacetic acid,serjeant,,A,, +serjeant2307,O=C(O)CC(=O)C(=O)O,"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",pKa3,13,25,Microscopic and tautomeric constants are also given,O5,Uncertain,T11,,,"butanedioic acid, oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Oxaloacetic acid,serjeant,,A,25 (assumed), +serjeant2308b,O=C(O)C(O)=C(O)C(=O)O,"InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)",pKa1,1.57,25,,E3bg,Approximate,H24,,,"butenedioic acid, dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2308b,O=C(O)C(O)=C(O)C(=O)O,"InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)",pKa2,3.36,25,,E3bg,Approximate,H24,,,"butenedioic acid, dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2309,c1cc[nH]c1,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,pKa1,17.51,25,In aq. KOH H_ scale,O7,Uncertain,Y3,,,Pyrrole,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,KOH +serjeant2310a,C/C=C\C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-",pKa1,4.42,25,C=0.01,E3bg,Approximate,B112,,,cis-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isocrotonic acid,serjeant,,A,, +serjeant2310a,C/C=C\C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-",pKa1,4.44,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,cis-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isocrotonic acid,serjeant,,A,, +serjeant2310a,C/C=C\C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-",pKa1,4.7,25,C=0.01,E3bg,Approximate,M12,,,cis-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isocrotonic acid,serjeant,,A,, +serjeant2310b,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKa1,4.7,25,C=0.01,E3bg,Approximate,B112,,,trans-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Crotonic acid,serjeant,,A,, +serjeant2310b,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKa1,4.7,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,trans-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Crotonic acid,serjeant,,A,, +serjeant2310b,C/C=C/C(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKa1,4.74,25,C=0.01,E3bg,Approximate,M12,,,trans-2-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Crotonic acid,serjeant,,A,, +serjeant2311,C=CCC(=O)O,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)",pKa1,4.37,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,3-Butenoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vinylacetic acid,serjeant,,A,, +serjeant2312,C=C(C)C(=O)O,"InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)",pKa1,4.65,,Conditions not stated,E3bg,Uncertain,A43,,,"propenoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Methacrylic acid,serjeant,,A,, +serjeant2313,CCC(=O)C(=O)O,"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",pKa1,2.5,25,,E3bg,Uncertain,O8,Thermodynamic data are also given,,"butanoic acid, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2314,CC(=O)CC(=O)O,"InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)",pKa1,3.6,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetoacetic acid,serjeant,,A,, +serjeant2314,CC(=O)CC(=O)O,"InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)",pKa2,7.8,,,KIN,Uncertain,B47,,,"butanoic acid, 3-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetoacetic acid,serjeant,,A,, +serjeant2315b,CO/C=C/C(=O)O,"InChI=1S/C4H6O3/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",pKa1,4.85,25,C=0.01,E3bg,Approximate,B112,,,"propenoic acid, 3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.22,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.7,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.206,25,"C=0.005, I=0.035",E3bg,Approximate,W29,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.639,25,"C=0.005, I=0.035",E3bg,Approximate,W29,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.21,25,C=0.0005-0.0007,"E3bg, R3d",Approximate,D41,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.72,25,C=0.0005-0.0007,"E3bg, R3d",Approximate,D41,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.14,20,C=0.005,"E3bg, R3a",Approximate,D43,Values in mixed solvents are also given, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.67,20,C=0.005,"E3bg, R3a",Approximate,D43,Values in mixed solvents are also given, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.98,25,"C=0.005, I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,5.2,25,"C=0.005, I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,, +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,4.753,25,"m=0.01 +Calculated from data given in C78","E1d, R4",Approximate,R36,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,,D2O +serjeant2316,O=C(O)CCC(=O)O,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,6.171,25,"m=0.01 +Calculated from data given in C78","E1d, R4",Approximate,R36,, Other values in D33 F7 N32 and Y12,Butanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinic acid,serjeant,,A,,D2O +serjeant2317,CC(C(=O)O)C(=O)O,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",pKa1,2.5,20,C=0.005,E3bg,Uncertain,D44,Values in mixed solvents are also given,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2317,CC(C(=O)O)C(=O)O,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",pKa2,5.78,20,C=0.005,R3a,Approximate,D44,Values in mixed solvents are also given,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant2317,CC(C(=O)O)C(=O)O,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",pKa1,3.05,25,C=0.005,E3bg,Uncertain,W40,,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2317,CC(C(=O)O)C(=O)O,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",pKa2,5.76,25,C=0.005,E3bg,Uncertain,W40,,,"propanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.459,25,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.097,25,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.22,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,4.78,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.28,20,I=0.1 (NaClO4,E3bg,Approximate,T41,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,4.72,20,I=0.1 (NaClO4,E3bg,Approximate,T41,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,2.77,25,"C=0.017, I=1.0(KNO3) +concentration constants",E3bg,Approximate,R3,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,4.44,25,"C=0.017, I=1.0(KNO3) +concentration constants",E3bg,Approximate,R3,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.23,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,4.77,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.45,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,25 (assumed), +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.21,25,"I=0.1(NaClO4), mixed constants",E3ag,Uncertain,R46,,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,25 (assumed), +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.538,0,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.52,5,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.494,10,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.482,15,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.473,20,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.452,30,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.447,35,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.444,40,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.446,45,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa1,3.445,50,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.119,0,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.109,5,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.099,10,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.096,15,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.096,20,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.099,30,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.105,35,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.118,40,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.133,45,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2318,O=C(O)CC(O)C(=O)O,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",pKa2,5.149,50,m=0.01-0.1,"E1d, R3d",Reliable,E2,Thermodynamic quantities are derived from the results,,"butanedioic acid, hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Malic acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(meso),3.17,25,m=0.01,"E1ch, R3d",Reliable,P88,Thermodynamic quantities are also given, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2(meso),4.91,25,m=0.01,"E1ch, R3d",Reliable,P88,Thermodynamic quantities are also given, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(D),3.03,25,C=0.001,"E3bg, R3d",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2(D),4.46,25,C=0.001,"E3bg, R3d",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(D and DL),3.03,25,C=0.004-0.008,"C2, R1a",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(meso),3.29,25,C=0.001,"E3bg, R3d",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2(meso),4.92,25,C=0.001,"E3bg, R3d",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1(meso),3.22,25,C=0.0036-0.008,"C2, R1a",Approximate,D41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1,2.89,20,C=0.0036-0.008,E3bg,Approximate,F41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2,4.52,20,C=0.0036-0.008,E3bg,Approximate,F41,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa1,2.6,25,"C=0.004, I=1.0(KNO3), concentration constants",E3bg,Approximate,R3,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa2,3.77,25,"C=0.004, I=1.0(KNO3), concentration constants",E3bg,Approximate,R3,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa3,14.4,25,I=1 (KCl-NaOH),SOL,Uncertain,D14,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,, +serjeant2320,O=C(O)C(O)C(O)C(=O)O,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",pKa3,14.3,25,I=3,SOL,Uncertain,D14,, Other values in B108 and T40,"butanedioic acid, 2,3-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Tartaric acid,serjeant,,A,25 (assumed), +serjeant2321,O=C(O)C(O)(O)C(O)(O)C(=O)O,"InChI=1S/C4H6O8/c5-1(6)3(9,10)4(11,12)2(7)8/h9-12H,(H,5,6)(H,7,8)",pKa1,1.95,25,,E3bg,Approximate,P19,,,"butanedioic acid, tetrahydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2321,O=C(O)C(O)(O)C(O)(O)C(=O)O,"InChI=1S/C4H6O8/c5-1(6)3(9,10)4(11,12)2(7)8/h9-12H,(H,5,6)(H,7,8)",pKa2,4,25,,E3bg,Approximate,P19,,,"butanedioic acid, tetrahydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2322,CC(C)C=O,"InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3",pKa1,13.77,25,C=0.107 (pK of hydrate),O5,Uncertain,H41,,,"propanal, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.83,25,C=0.01,E3bg,Approximate,Y5,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.82,25,"m=0.01, Equation given for temperature variation","C2, R1b",Approximate,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.91,50,"m=0.01, Equation given for temperature variation","C2, R1b",Approximate,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,5.09,100,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,5.34,150,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,5.7,200,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,6,225,"m=0.01, Equation given for temperature variation","C2, R1b",Uncertain,E13,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.8,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.82,25,C=0.01,,,S88,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2323,CCCC(=O)O,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.8,25,C=0.01,E3bg,Uncertain,C57,,,Butanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Butyric acid,serjeant,,A,, +serjeant2324,CC(C)C(=O)O,"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",pKa1,4.64,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,S105,,,"propanoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isobutyric acid,serjeant,,A,, +serjeant2324,CC(C)C(=O)O,"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",pKa1,4.598,25,"I=0.1, concentration constant",E3bg,Approximate,C60,Values in mixed solvents are also given,,"propanoic acid, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isobutyric acid,serjeant,,A,, +serjeant2325,CCOCC(=O)O,"InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,3.46,20,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S8,,,"acetic acid, ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2325,CCOCC(=O)O,"InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,3.84,25,"C=0.01, mixed constant",E3bg,Approximate,M82,,,"acetic acid, ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2326,CCC(O)C(=O)O,"InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)",pKa1,3.81,31,,E3bg,Approximate,C83,,,"butanoic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2327,CC(O)CC(=O)O,"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)",pKa1,4.4,31,,E3bg,Approximate,C83,,,"butanoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2328,CCCC(=O)OO,"InChI=1S/C4H8O3/c1-2-3-4(5)7-6/h6H,2-3H2,1H3",pKa1,8.2,21.5,C=0.1,E3bg,Uncertain,E27,,,Peroxybutanoic acid,"['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, +serjeant2329,CC(C)(O)C(=O)O,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)",pKa1,3.776,25,"I=0.1, concentration constant",E3bg,Approximate,C60,Values in mixed solvents are also given,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2329,CC(C)(O)C(=O)O,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)",pKa1,4,25,I=0.05-2.0,"E3bg, R4",Approximate,D22,,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2329,CC(C)(O)C(=O)O,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)",pKa1,3.75,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,S105,,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2329,CC(C)(O)C(=O)O,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)",pKa1,3.61,25,"I=0.5, mixed constant",E3bg,Uncertain,L77,,,"propanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2330,O=C(O)C(O)(CO)CO,"InChI=1S/C4H8O5/c5-1-4(9,2-6)3(7)8/h5-6,9H,1-2H2,(H,7,8)",pKa1,3.29,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,S105,,,"2,3-dihydroxy-2-hydroxymethyl- Propanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2331,CCCCO,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",pKa1,16.1,25,,KIN,Uncertain,M126,,,1-Butanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2332,CCC(C)O,"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3",pKa1,17.6,25,,KIN,Uncertain,M126,,,2-Butanol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2333,CC(C)(C)O,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",pKa1,19.2,25,,KIN,Uncertain,M126,,,"2-Propanol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2334,OCCCCO,"InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2",pKa1,15.1,25,,KIN,Uncertain,M126,,,"1,4-Butanediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2335,CC(C)(C)OO,"InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3",pKa1,12.8,20,,O5,Uncertain,E27,,,tert-Butyl hydroperoxide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2336,CC(C)COO,"InChI=1S/C4H10O2/c1-4(2)3-6-5/h4-5H,3H2,1-2H3",pKa1,12.8,20,,O5,Uncertain,E27,,,Isobutyl hydroperoxide,"['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, +serjeant2337,CC(C)(C)S,"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3",pKa1,11.22,25,C=0.0001 heat of ionization=5.30 kcal/mole,O5,Approximate,I20,,,"2-Propanethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2337,CC(C)(C)S,"InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3",pKa1,11,25,1% ethanol,O5,Uncertain,K57,,,"2-Propanethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant2338,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.2,,Conditions not stated,,Uncertain,F14,,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2338,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.4,25,Conditions not stated,E3bg,Uncertain,D65,,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2338,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.4,25,Mixed constant,E3bg,Uncertain,K37,,,"2-propanol, 1,1,1,3,3,3-hexafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2339,O=C/C(Cl)=C(/Cl)C(=O)O,"InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-",pKa1,4.2,25,,E,,V11,,,"2-Butenoic acid, 2,3-dichloro-4-oxo-",['manual_inconsistent'],1,Mucochloric acid,serjeant,,A,, +serjeant2340,O=C(O)c1nnc(C(=O)O)nn1,"InChI=1S/C4H2N4O4/c9-3(10)1-5-7-2(4(11)12)8-6-1/h(H,9,10)(H,11,12)",pKa1,2.8,not_stated,,E3bg,Uncertain,M56,,,"1,2,4,5-Tetrazine-3,6-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2342,O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1,"InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)",pKa1,5.55,20,C=0.001,E3bg,Approximate,B129,,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,5-Nitrouracil,serjeant,,A,, +serjeant2342,O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1,"InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)",pKa2,11.3,20,C=0.001,E3bg,Uncertain,B129,,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,5-Nitrouracil,serjeant,,A,20 (assumed), +serjeant2342,O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1,"InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)",pKa1,5.56,25,titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(14,3H)-dione, 5-nitro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,5-Nitrouracil,serjeant,,A,, +serjeant2343,CC(O)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4H4F6O/c1-2(11,3(5,6)7)4(8,9)10/h11H,1H3",pKa1,9.6,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1,1,1,3,3,3-hexafluoro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2344,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKaH1,2.01,20,"C=0.01, I=0.10(NaCl)",E3bg,Uncertain,L58,,,4-Imidazolecarboxylic-acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant2344,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKa1,6.26,20,"C=0.01, I=0.10(NaCl)",E3bg,Uncertain,L58,,,4-Imidazolecarboxylic-acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2344,O=C(O)c1c[nH]cn1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)",pKa1,6.02,25,"C=0.0001, I=0.10(NaCl), mixed constant",O5,Approximate,L58,,,4-Imidazolecarboxylic-acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2345,O=C(O)c1cc[nH]n1,"InChI=1S/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8)",pKa1,3.74,25,C=0.01,E3bg,Uncertain,H1,,,3-Pyrazolecarboxylic acid,['manual_inconsistent'],1,,serjeant,,A,Room temp, +serjeant2346,O=c1ccc(=O)[nH][nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa1,5.67,25,C=0.0002,E3bg,Approximate,M32,,,"Pyridazine-3,6(1H,2H)-dione",['manual_inconsistent'],1,Maleic hydrazide,serjeant,,A,, +serjeant2346,O=c1ccc(=O)[nH][nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",pKa2,13.3,25,C=0.0002,O,Uncertain,M32,,,"Pyridazine-3,6(1H,2H)-dione",['manual_inconsistent'],1,Maleic hydrazide,serjeant,,A,, +serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.38,20,C=0.01,E3bg,Uncertain,A36,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, +serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa2,12,20,C=0.01,E3bg,Uncertain,A36,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, +serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.45,,Conditions not stated,O5,Uncertain,G33,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, +serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.43,25,C=0.001,E3bg,Approximate,G62,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, +serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa2,13.3-14.2,25,C=0.001,E3bg,Approximate,G62,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,25 (assumed), +serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.43,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, +serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa2,>13.2,25,Titrant (CH3)4NOH,O5,Approximate,J16,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,25 (assumed), +serjeant2347,O=c1cc[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,9.51,25,Titrant (CH3)4NOH,O5,Approximate,N8,,,"Pyrimidine-2,4(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Uracil,serjeant,,A,, +serjeant2348,O=c1cc(O)[nH]cn1,"InChI=1S/C4H4N2O2/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,5.4,20,C=0.02 (Unstable to alkali),E3bg,Uncertain,A36,,,"pyrimidin-4(1H)-one, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2349,O=c1[nH]cc(O)c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)",pKa1,8.11,20,C=0.01,E3bg,Approximate,A36,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Isobarbituric acid,serjeant,,A,, +serjeant2349,O=c1[nH]cc(O)c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)",pKa2,11.48,20,C=0.01,E3bg,Approximate,A36,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Isobarbituric acid,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.99,25,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.02,25,"C=0.000009, I=0.003-0.03",O3,Approximate,A67,,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.12,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.9,25,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa2,12.5,25,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.969,15,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.98,20,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,3.999,30,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.008,35,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.017,40,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.025,45,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2350,O=c1cc(O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H,(H3,5,6,7,8,9)",pKa1,4.032,50,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4-(1H,3H)-dione, 6-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2351,Nc1nc(=O)[nH]cc1[N+](=O)[O-],"InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-4(9)7-3/h1H,(H3,5,6,7,9)",pKa1,7.43,20,C=0.001,E3bg,Approximate,B129,,,"pyrimidin-2(1H)-one, 4-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2352,Nc1nc(=O)c([N+](=O)[O-])c[nH]1,"InChI=1S/C4H4N4O3/c5-4-6-1-2(8(10)11)3(9)7-4/h1H,(H3,5,6,7,9)",pKa1,6.7,20,C=0.001,E3bg,Approximate,B129,,,"pyrimidin-4(1H)-one, 2-amino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2353,COC(=O)C(C#N)[N+](=O)[O-],"InChI=1S/C4H4N2O4/c1-10-4(7)3(2-5)6(8)9/h3H,1H3",pKa1,-5.2,20,"In aq. H2SO4, H_ scale",O6,Uncertain,I24,,,Methyl 2-cyano-2-nitroacetate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,H2SO4 +serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(DL),1.68,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2(DL),3.18,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(DL),1.6,25,C=0.06-0.11,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(meso),1.74,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2(meso),3.24,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2354,O=C(O)C(Cl)C(Cl)C(=O)O,"InChI=1S/C4H4Cl2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(meso),1.65,25,C=0.07-0.12,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2355,O=C(O)C(Br)C(Br)C(=O)O,"InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(DL*),1.48,25,C=0.078-0.102. *DL-isomer - reacts with water. Rate increases as pH is increased,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2355,O=C(O)C(Br)C(Br)C(=O)O,"InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(meso),1.42,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2355,O=C(O)C(Br)C(Br)C(=O)O,"InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2(meso),2.97,25,C=0.005,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2355,O=C(O)C(Br)C(Br)C(=O)O,"InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1(meso),1.42,25,C=0.005,"C2, R1a",Approximate,D41,,,"butanedioic acid, 2,3-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2356,[Se]=c1cc[nH]c(=[Se])[nH]1,"InChI=1S/C4H4N2Se2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,5.5,,C=0.005,E3bg,Uncertain,M67,,,"Pyrimidine-2,4(1H,3H)-diselone","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2357,O=C1NCc2[nH]nnc2N1,"InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H2,(H3,5,6,7,8,9,10)",pKaH1,-1.36,20,C=0.00002,O5,Uncertain,A33,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2357,O=C1NCc2[nH]nnc2N1,"InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H2,(H3,5,6,7,8,9,10)",pKa1,8.03,20,C=0.00002,O5,Uncertain,A33,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2357,O=C1NCc2[nH]nnc2N1,"InChI=1S/C4H5N5O/c10-4-5-1-2-3(6-4)8-9-7-2/h1H2,(H3,5,6,7,8,9,10)",pKa2,14.48,20,C=0.00002,O5,Uncertain,A33,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2358,NCC#CC(=O)O,"InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)",pKaH1,1.8,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2358,NCC#CC(=O)O,"InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7)",pKa1,8.34,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2359,O=C1CNC(=O)C1,"InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1-2H2,(H,5,7)",pKa1,6.4,,Conditions not stated,O5,Uncertain,M109,,,"2,4-Pyrrolidinedione",['manual_inconsistent'],1,Tetramic acid,serjeant,,A,, +serjeant2360,O=C1CCC(=O)N1,"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)",pKa1,9.7,,I=0.1(KNO3),E3bg,Uncertain,C62,,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinimide,serjeant,,A,, +serjeant2360,O=C1CCC(=O)N1,"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)",pKa1,9.62,25,I=0.1(KNO3),E1cg,Approximate,W6,Thermodynamic quantities are also given,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinimide,serjeant,,A,, +serjeant2360,O=C1CCC(=O)N1,"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)",pKa1,9.38,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"2,5-Pyrrolidinedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Succinimide,serjeant,,A,, +serjeant2361,O=c1nc(NO)cc[nH]1,"InChI=1S/C4H5N3O2/c8-4-5-2-1-3(6-4)7-9/h1-2,9H,(H2,5,6,7,8)",pKa1,2.8,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1-H)-one, 4-hydroxyamino-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2362,Cn1ncc(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,6.99,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,6-Azauracil 1-methyl,serjeant,,A,, +serjeant2362,Cn1ncc(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,6.99,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,6-Azauracil 1-methyl,serjeant,,A,, +serjeant2363,Cn1c(=O)cn[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)",pKa1,9.52,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,6-Azauracil 3-methyl,serjeant,,A,, +serjeant2363,Cn1c(=O)cn[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)",pKa1,9.25,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,6-Azauracil 3-methyl,serjeant,,A,, +serjeant2364,Cc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,7.42,25,C=0.01,E3bg,Approximate,K9,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl",serjeant,,A,, +serjeant2364,Cc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,7.48,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl",serjeant,,A,, +serjeant2364,Cc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa2,13.4,25,Titrant (CH3)4NOH,O5,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl",serjeant,,A,25 (assumed), +serjeant2364,Cc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,7.6,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"6-Azauracil, 5-methyl",serjeant,,A,, +serjeant2365,Cn1cnc(=O)[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-2-5-3(8)6-4(7)9/h2H,1H3,(H,6,8,9)",pKa1,8.15,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Azauracil, 1-methyl",serjeant,,A,, +serjeant2366,Cn1c(=O)nc[nH]c1=O,"InChI=1S/C4H5N3O2/c1-7-3(8)5-2-6-4(7)9/h2H,1H3,(H,5,6,8,9)",pKa1,6.58,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Azauracil, 3-methyl",serjeant,,A,, +serjeant2367,Cc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C4H5N3O2/c1-2-5-3(8)7-4(9)6-2/h1H3,(H2,5,6,7,8,9)",pKa1,7.23,25,Titrant (CH3)4NOH,E3bg,Approximate,P69,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"5-Azauracil, 6-methyl",serjeant,,A,, +serjeant2367,Cc1nc(=O)[nH]c(=O)[nH]1,"InChI=1S/C4H5N3O2/c1-2-5-3(8)7-4(9)6-2/h1H3,(H2,5,6,7,8,9)",pKa1,7.21,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,3,5-Triazine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"5-Azauracil, 6-methyl",serjeant,,A,, +serjeant2368,COc1nc[nH]c(=O)n1,"InChI=1S/C4H5N3O2/c1-9-4-6-2-5-3(8)7-4/h2H,1H3,(H,5,6,7,8)",pKa1,6.92,25,,E3bg,Approximate,P69,,,"1,3,5-Triazin-2(1H)-one, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2369a,CC=C(Cl)C(=O)O,"InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)",pKa1,2.8,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2369b,CC=C(Cl)C(=O)O,"InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)",pKa1,3.22,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2370b,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,3.91,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2370a,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,4.07,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2370b,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,3.95,25,C=0.01,E3bg,Approximate,B112,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2370a,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,4.1,25,C=0.01,E3bg,Approximate,B112,,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2370b,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,3.93,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2370a,C/C(Cl)=C/C(=O)O,"InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-",pKa1,4.09,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"2-Butenoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2371b,ClC/C=C/C(=O)O,"InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+",pKa1,4.15,23,C=0.01,E3bg,Approximate,D45,,,"2-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2372,C=CC(Cl)C(=O)O,"InChI=1S/C4H5ClO2/c1-2-3(5)4(6)7/h2-3H,1H2,(H,6,7)",pKa1,2.55,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"3-Butenoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2373a,Cl\C=C/CC(=O)O,"InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1,3H,2H2,(H,6,7)/b3-1-",pKa1,4.07,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"3-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2373b,Cl/C=C/CC(=O)O,"InChI=1S/C4H5ClO2/c5-3-1-2-4(6)7/h1,3H,2H2,(H,6,7)/b3-1+",pKa1,4.12,23,C=0.01,E3bg,Approximate,D45,Values in mixed solvents are also given,,"3-Butenoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2374b,CC(=CCl)C(=O)O,"InChI=1S/C4H5ClO2/c1-3(2-5)4(6)7/h2H,1H3,(H,6,7)",pKa1,4.04,not_stated,,E3bg,Uncertain,F11,,,"propenoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2374a,CC(=CCl)C(=O)O,"InChI=1S/C4H5ClO2/c1-3(2-5)4(6)7/h2H,1H3,(H,6,7)",pKa1,3.04,not_stated,,E3bg,Uncertain,F11,,,"propenoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2375b,CC(Br)=CC(=O)O,"InChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)",pKa1,3.74,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2375a,CC(Br)=CC(=O)O,"InChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)",pKa1,3.98,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2376b,CC(I)=CC(=O)O,"InChI=1S/C4H5IO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)",pKa1,3.77,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2376a,CC(I)=CC(=O)O,"InChI=1S/C4H5IO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)",pKa1,3.9,25,C=0.01,E3bg,Approximate,L17,,,"2-Butenoic acid, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2377,O=C1CCC(=O)N1O,"InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2",pKa1,6,2,Conditions not stated,E3bg,Uncertain,A50,,,"2,5-Pyrrolidinedione, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Succinimide, N-hydroxy",serjeant,,A,, +serjeant2378,O=c1[nH]c(C=NO)nc(=NO)[nH]1,"InChI=1S/C4H5N5O3/c10-4-7-2(1-5-11)6-3(8-4)9-12/h1,11-12H,(H2,6,7,8,9,10)",pKa1,1.66,25,I=0.3(NaClO4),O5,Uncertain,C2,,,"1,3,5-Triazine-2-carbaldehyde oxime, 3,4,5,6-tetrahydro-6-hydroxyimino-4-oxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2378,O=c1[nH]c(C=NO)nc(=NO)[nH]1,"InChI=1S/C4H5N5O3/c10-4-7-2(1-5-11)6-3(8-4)9-12/h1,11-12H,(H2,6,7,8,9,10)",pKa2,9.15,25,I=0.3(NaClO4),O5,Approximate,C2,,,"1,3,5-Triazine-2-carbaldehyde oxime, 3,4,5,6-tetrahydro-6-hydroxyimino-4-oxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant2379,N#CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H5N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-2H2",pKa1,3.45,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"butanenitrile, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2379,N#CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H5N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-2H2",pKa1,2.5,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"butanenitrile, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2380,O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H5N3O8/c8-3(9)1-2-4(5(10)11,6(12)13)7(14)15/h1-2H2,(H,8,9)",pKa1,3.64,25,C=0.01,E3bg,Uncertain,F5,,,"4,4,4-trinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2381,O=C(O)C(O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H5N3O9/c8-2(3(9)10)1-4(5(11)12,6(13)14)7(15)16/h2,8H,1H2,(H,9,10)",pKa1,3.05,25,C=0.01,E3bg,Approximate,F5,,,"2-hydroxy-4,4,4-trinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2382,Cn1ncc(=S)[nH]c1=S,"InChI=1S/C4H5N3S2/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,5.76,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2383,Cn1c(=S)cn[nH]c1=S,"InChI=1S/C4H5N3S2/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)",pKa1,7.37,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2384,Cc1n[nH]c(=S)[nH]c1=S,"InChI=1S/C4H5N3S2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,6.1,25,C=0.001,E3bg,Approximate,J17,,,"1,2,4-Triazine-3,5(2H,4H)-dithione, 6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2385,Cc1n[nH]c(N)nc1=O,"InChI=1S/C4H6N4O/c1-2-3(9)6-4(5)8-7-2/h1H3,(H3,5,6,8,9)",pKa1,2.19,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(2H)-one, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2386,Cn1c(N)nncc1=O,"InChI=1S/C4H6N4O/c1-8-3(9)2-6-7-4(8)5/h2H,1H3,(H2,5,7)",pKa1,3.95,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(4H)-one, 3-amino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2387,C=CCOC(=S)S,"InChI=1S/C4H6OS2/c1-2-3-5-4(6)7/h2H,1,3H2,(H,6,7)",pKa1,1.52,not_stated,,O5,Uncertain,Z2,,,"methanedithioic acid, allyloxy-",['manual_inconsistent'],1,Xanthic acid allyl,serjeant,,A,, +serjeant2388,CC1(CC(=O)O)N=N1,"InChI=1S/C4H6N2O2/c1-4(5-6-4)2-3(7)8/h2H2,1H3,(H,7,8)",pKa1,3.9,25,,E3bg,Uncertain,C57,,,"3H-Diazurin-3-ylacetic acid, 3-methyl-",['manual_no_smiles'],1,"Butanoic acid, 3,3-(NN')azo",serjeant,,A,, +serjeant2389,CN1CC(=O)NC1=O,"InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)",pKa1,9.09,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"imidazolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 1-methyl",serjeant,,A,, +serjeant2389,CN1CC(=O)NC1=O,"InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)",pKa1,9.2,25,C=0.001,E3bg,Approximate,G62,,,"imidazolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 1-methyl",serjeant,,A,, +serjeant2390,CN1C(=O)CNC1=O,"InChI=1S/C4H6N2O2/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)",pKa1,>11,25,C=0.001,E3bg,,G62,,,"imidazolidine-2,4-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 3-methyl",serjeant,,A,, +serjeant2391,CC1NC(=O)NC1=O,"InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)",pKa1,9.07,25,I=0.1(KNO3),E3bg,Approximate,C10,,,"imidazolidine-2,4-dione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Hydantoin, 5-methyl",serjeant,,A,, +serjeant2392,N#CCC(N)C(=O)O,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)",pKaH1,1.7,20,C=0.05,E3bg,Uncertain,R21,,,"propanoic acid, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2392,N#CCC(N)C(=O)O,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)",pKa1,7.4,20,C=0.05,E3bg,Uncertain,R21,,,"propanoic acid, 2-amino-3-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2394,O=C1CCNC(=O)N1,"InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)",pKa1,11.74,,,O,,P83,,,"Pyrimidine-2,4(1H,3H)-dione,5,6-dihydro-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,"5,6-Dihydrouracil",serjeant,,A,, +serjeant2395,O=C1Nc2nn[nH]c2C(NO)N1,"InChI=1S/C4H6N6O2/c11-4-5-2-1(7-10-8-2)3(6-4)9-12/h3,9,12H,(H3,5,6,7,8,10,11)",pKaH1,-1.43,20,,O6,Uncertain,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2395,O=C1Nc2nn[nH]c2C(NO)N1,"InChI=1S/C4H6N6O2/c11-4-5-2-1(7-10-8-2)3(6-4)9-12/h3,9,12H,(H3,5,6,7,8,10,11)",pKa1,6.45,20,,O5,Approximate,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2396,OCC(F)(F)C(F)(F)CO,"InChI=1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2",pKa1,12.1,25,,E3bg,Very uncertain,M4,,,"1,4-Butanediol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2396,OCC(F)(F)C(F)(F)CO,"InChI=1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2",pKa2,13.7,25,,E3bg,Very uncertain,M4,,,"1,4-Butanediol, 2,2,3,3-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2397,CC(=S)SCC(=O)O,"InChI=1S/C4H6O2S2/c1-3(7)8-2-4(5)6/h2H2,1H3,(H,5,6)",pKa1,2.9,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,J9,,,"3-Thiapentanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2397,CC(=S)SCC(=O)O,"InChI=1S/C4H6O2S2/c1-3(7)8-2-4(5)6/h2H2,1H3,(H,5,6)",pKa1,2.99,25,"I=0.1(NaClO4), concentration constant",O2,Uncertain,J9,,,"3-Thiapentanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2398,CC(=O)SCC(=O)O,"InChI=1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)",pKa1,3.23,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3-Thiapentanoic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,5.15,5,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,4.99,20,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,4.83,40,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,4.69,60,,O5,Uncertain,S81,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2399,C=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2",pKa1,4.92,20,,O5,Approximate,T58a,,,"1-Butene, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa1,3.15,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, +serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa2,4.68,30,"I=0.1 (KCl), mixed constants","E3bg, R3f",Approximate,C23,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, +serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa1,3.165,25,"C=0.01, mixed constants",E3bg,Approximate,P73,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, +serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa2,4.67,25,"C=0.01, mixed constants",E3bg,Approximate,P73,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, +serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa3,10.502,25,"C=0.01, mixed constants",E3bg,Approximate,P73,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,, +serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa1,2.53,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,L18,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,25 (assumed), +serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa2,4.44,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,L18,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,25 (assumed), +serjeant2400,O=C(O)CC(S)C(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",pKa3,9.73,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,L18,, Other values in C41 and K11,"butanedioic acid, mercapto-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiomalic acid,serjeant,,A,25 (assumed), +serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.15,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, +serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.13,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, +serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.24,25,C<0.001,E3bg,Approximate,S93,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, +serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.56,25,C<0.001,E3bg,Approximate,S93,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, +serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.26,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, +serjeant2401,O=C(O)CSCC(=O)O,"InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.29,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,, Other values in C8 and S92,3-Thiapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thiodiacetic acid,serjeant,,A,, +serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,2.88,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, +serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,3.81,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, +serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.15,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, +serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.13,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, +serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.15,25,"I=0.1(NaClO4), concentration constants",,,L68,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, +serjeant2402,O=C(O)CSSCC(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1-9-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa2,4.24,25,"I=0.1(NaClO4), concentration constants",,,L68,,,"3,4-Dithiahexanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Dithiodiacetic acid,serjeant,,A,, +serjeant2403,O=C(O)C(S)C(S)C(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",pKa1,2.71,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,meso,serjeant,,A,, +serjeant2403,O=C(O)C(S)C(S)C(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",pKa2,3.48,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,meso,serjeant,,A,, +serjeant2403,O=C(O)C(S)C(S)C(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",pKa3,8.89,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,meso,serjeant,,A,, +serjeant2403,O=C(O)C(S)C(S)C(=O)O,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",pKa4,10.79,25,"C=0.0015, I=0.1(KNO3)",E3bg,Approximate,L18,,,"butanedioic acid, 2,3-dimercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,meso,serjeant,,A,, +serjeant2404,O=C(O)C[Se]CC(=O)O,"InChI=1S/C4H6O4Se/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa1,3.17,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,3-Selenapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Selenodiacetic acid,serjeant,,A,, +serjeant2404,O=C(O)C[Se]CC(=O)O,"InChI=1S/C4H6O4Se/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",pKa3,4.31,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,3-Selenapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Selenodiacetic acid,serjeant,,A,, +serjeant2405,O=NN(CC(=O)O)CC(=O)O,"InChI=1S/C4H6N2O5/c7-3(8)1-6(5-11)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa1,2.28,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitroso",serjeant,,A,, +serjeant2405,O=NN(CC(=O)O)CC(=O)O,"InChI=1S/C4H6N2O5/c7-3(8)1-6(5-11)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa2,3.38,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitroso-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitroso",serjeant,,A,, +serjeant2406,O=C(O)CN(CC(=O)O)[N+](=O)[O-],"InChI=1S/C4H6N2O6/c7-3(8)1-5(6(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa1,2.21,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitro",serjeant,,A,, +serjeant2406,O=C(O)CN(CC(=O)O)[N+](=O)[O-],"InChI=1S/C4H6N2O6/c7-3(8)1-5(6(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa2,3.33,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"3-Azapentanedioic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-nitro",serjeant,,A,, +serjeant2407,O=C(O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,1-2H2,(H,7,8)",pKa2,5.35,20,,O5,Approximate,T58a,,,"butanoic acid, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2408,COC(=O)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O6/c1-12-4(7)2-3(5(8)9)6(10)11/h3H,2H2,1H3",pKa1,3.08,20,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,T58a,,,"Methyl 3,3-dinitropropanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2408,COC(=O)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O6/c1-12-4(7)2-3(5(8)9)6(10)11/h3H,2H2,1H3",pKa1,3.08,25,"I=0.05(phthalate buffers), mixed constant",O5,Approximate,S77,,,"Methyl 3,3-dinitropropanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2409,CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O7/c1-4(5(10)11,6(12)13)2(7)3(8)9/h2,7H,1H3,(H,8,9)",pKa1,2.37,25,"C=0.01 (Existence of two pK values said to be due to tendency of compound to dissociate to form, 1-dinitroethane)",E3bg,Uncertain,F5,,,"2-hydroxy-3,3-dinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2409,CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N2O7/c1-4(5(10)11,6(12)13)2(7)3(8)9/h2,7H,1H3,(H,8,9)",pKa2,5.42,25,"C=0.01 (Existence of two pK values said to be due to tendency of compound to dissociate to form, 1-dinitroethane)",E3bg,Uncertain,F5,,,"2-hydroxy-3,3-dinitro- Butanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.37,20,"In solutions, Ho scale",O6,Uncertain,T58a,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,In +serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.44,5,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl +serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.36,20,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl +serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.32,40,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl +serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.32,60,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl +serjeant2410,CC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6N4O8/c1-4(7(13)14,8(15)16)2-3(5(9)10)6(11)12/h3H,2H2,1H3",pKa1,1.37,80,"In aq.HCl solutions, Ho scale",O6,Uncertain,N39,,,"butane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HCl +serjeant2411,O=C1CCCN1,"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)",pKa1,14.7,25,,C1,Uncertain,H13,,,2-Pyrrolidinone,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5,γ-Butyrolactam,serjeant,,A,, +serjeant2413,CCC(=O)C=NO,"InChI=1S/C4H7NO2/c1-2-4(6)3-5-7/h3,7H,2H2,1H3",pKa1,8.37,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Butanone, 1-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2414,CC(=O)/C(C)=N/O,"InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+",pKa1,9.28,25,"C=0.0025, I=0.1(KCl), concentration constant",E3bg,Approximate,M40,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Diacetylmonoxime,serjeant,,A,, +serjeant2414,CC(=O)/C(C)=N/O,"InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+",pKa1,9.51,25,"C=0.0025, I=0.1(KCl), concentration constant","E3bg, R4",Approximate,M40,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Diacetylmonoxime,serjeant,,A,, +serjeant2414,CC(=O)/C(C)=N/O,"InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+",pKa1,9.27,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Diacetylmonoxime,serjeant,,A,, +serjeant2414,CC(=O)/C(C)=N/O,"InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+",pKa1,9.3,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Butanone, 3-hydroxyimino-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Diacetylmonoxime,serjeant,,A,, +serjeant2415,C/C=C/C(=O)NO,"InChI=1S/C4H7NO2/c1-2-3-4(6)5-7/h2-3,7H,1H3,(H,5,6)/b3-2+",pKa1,8.9,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,2-Butenohydroxyamic acid,"['OPSIN_nickname1', 'manual_only_one']",2,Crotonohydroxamic acid,serjeant,,A,, +serjeant2416,CN1CC(=O)NC(=O)N1,"InChI=1S/C4H7N3O2/c1-7-2-3(8)5-4(9)6-7/h2H2,1H3,(H2,5,6,8,9)",pKa1,10.6,25,Titrant N(Me).OH,E3bg,Uncertain,J16,,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5,6-dihydro-6-methyl",serjeant,,A,, +serjeant2417,CN1NCC(=O)NC1=O,"InChI=1S/C4H7N3O2/c1-7-4(9)6-3(8)2-5-7/h5H,2H2,1H3,(H,6,8,9)",pKa1,10.6,25,C=0.001,E3bg,Uncertain,G62,,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5,6-dihydro-1-methyl",serjeant,,A,, +serjeant2418,CN1C(=O)CNNC1=O,"InChI=1S/C4H7N3O2/c1-7-3(8)2-5-6-4(7)9/h5H,2H2,1H3,(H,6,9)",pKa1,11,25,Titrant N(Me)4OH,E3bg,,J16,,,"1,2,4-Triazine-3,5(1H,2H)-dione, 4,6-dihydro-4-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Azauracil, 5,6-dihydro-3-methyl",serjeant,,A,, +serjeant2419,CC(Cl)CC(=O)O,"InChI=1S/C4H7ClO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)",pKa1,4.2,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2420,CC(=NO)C(=O)CO,"InChI=1S/C4H7NO3/c1-3(5-8)4(7)2-6/h6,8H,2H2,1H3",pKa1,9.07,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)",E,,U9,,,"2-Butanone, 1-hydroxy-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.98,20,C=0.002,E3bg,Approximate,S45,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.89,20,C=0.002,E3bg,Approximate,S45,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.5,25,"I=0.1, concentration constants",E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.4,25,"I=0.1, concentration constants",E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.55,25,I=1.0,E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,25 (assumed), +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.38,25,I=1.0,E3bg,Approximate,R2,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,25 (assumed), +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.65,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.45,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.44,20,I=0.1[(CH3)4NCl] concentration constant,E3bg,Approximate,A55,Values in other inert salt solutions are also given,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,3.01,25,I=0.3(KCl),E3bg,Approximate,M85,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,9.6,25,I=0.3(KCl),E3bg,Approximate,M85,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKaH1,2.84,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,AH,, +serjeant2421,O=C(O)CNCC(=O)O,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",pKa1,10.7,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,3-Azapentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Iminodiacetic acid,serjeant,,A,, +serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.87,25,"C=0.001, I=0.11(KCl)",E3bg,Approximate,B35,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, +serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.87,25,"C=0.001, I=0.11(KCl)",E3bg,Approximate,B35,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, +serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKaH1,1.92,25,I=0.2,E3bg,Approximate,F7,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,AH,, +serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.69,25,I=0.2,E3bg,Approximate,F7,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, +serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.79,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,C23,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, +serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.63,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,C23,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, +serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa1,3.92,20,C=0.025,E3d,Uncertain,H17,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, +serjeant2422,N[C@@H](CC(=O)O)C(=O)O,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",pKa2,9.95,20,C=0.025,E3d,Uncertain,H17,,,"butanedioic acid, amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspartic acid,serjeant,,A,, +serjeant2423,O=C(O)CCC(=O)NO,"InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)",pKa1,4.5,,,E3bg,Uncertain,A50,,,"butanoic acid, 4-hydroxyamino-4-oxo-",['manual_inconsistent'],1,"Succinamic acid, N-hydroxy",serjeant,,A,, +serjeant2423,O=C(O)CCC(=O)NO,"InChI=1S/C4H7NO4/c6-3(5-9)1-2-4(7)8/h9H,1-2H2,(H,5,6)(H,7,8)",pKa2,9.6,,,E3bg,Uncertain,A50,,,"butanoic acid, 4-hydroxyamino-4-oxo-",['manual_inconsistent'],1,"Succinamic acid, N-hydroxy",serjeant,,A,, +serjeant2424,CCOC(=O)C[N+](=O)[O-],"InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3",pKa1,5.75,25,I=0.06,O5,Approximate,A7,,,Ethyl 2-nitroacetate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2424,CCOC(=O)C[N+](=O)[O-],"InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3",pKa1,5.81,25,I=0.06,E3bg,Approximate,P18,,,Ethyl 2-nitroacetate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2425,CCC(O[N+](=O)[O-])C(=O)O,"InChI=1S/C4H7NO5/c1-2-3(4(6)7)10-5(8)9/h3H,2H2,1H3,(H,6,7)",pKa1,2.39,not_stated,C=0.025,E3bg,Uncertain,M9,,,"butanoic acid, 2-nitrooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2426,CC(=O)NCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c1-3(8)5-2-4(6(9)10)7(11)12/h4H,2H2,1H3,(H,5,8)",pKa1,4,20,,O5,Approximate,T58a,,,"acetamide, N-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.49,20,C=0.00005,O5,Approximate,T58a,,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.41,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.53,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.42,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.31,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2427,NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O5/c5-3(8)1-2-4(6(9)10)7(11)12/h4H,1-2H2,(H2,5,8)",pKa1,4.22,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2428,CC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H7N3O6/c1-3(5(8)9)2-4(6(10)11)7(12)13/h3-4H,2H2,1H3",pKa1,2.94,20,,O5,Approximate,T58a,,,"butane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2429,Cc1n[nH]c(=S)n1C,"InChI=1S/C4H7N3S/c1-3-5-6-4(8)7(3)2/h1-2H3,(H,6,8)",pKa1,8.19,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,2,4-Triazole-3(2H)-thione, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2430,CC(C)OC(=S)S,"InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)",pKa1,1.77,not_stated,"Extrapolated to zero time +Other values in B10 and U10",O5,Uncertain,Z2,, Other values in B10 and U10,"methanedithioic acid, isopropoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, isopropyl",serjeant,,A,, +serjeant2430,CC(C)OC(=S)S,"InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)",pKa1,2.16,0,Extrapolated to zero time,E3d,,G5,, Other values in B10 and U10,"methanedithioic acid, isopropoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, isopropyl",serjeant,,A,, +serjeant2431,CCCOC(=S)S,"InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,1.43,not_stated,,O5,Uncertain,Z2,,,"methanedithioic acid, propoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, propyl",serjeant,,A,, +serjeant2431,CCCOC(=S)S,"InChI=1S/C4H8OS2/c1-2-3-5-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.07,,,,,H27,,,"methanedithioic acid, propoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, propyl",serjeant,,A,, +serjeant2433,CCOC(=O)CS,"InChI=1S/C4H8O2S/c1-2-6-4(5)3-7/h7H,2-3H2,1H3",pKa1,7.95,25,,E3bg,Approximate,K58,,,Ethyl 2-mercaptoacetate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2434,CCSCC(=O)O,"InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,3.712,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,3-Thiapentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, ethylthio",serjeant,,A,, +serjeant2434,CCSCC(=O)O,"InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,3.61,20,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S8,,,3-Thiapentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, ethylthio",serjeant,,A,, +serjeant2434,CCSCC(=O)O,"InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)",pKa1,4.11,25,"C=0.01 mixed constant +Value in mixed solvents is also given",E3bg,Approximate,M82,,,3-Thiapentanoic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, ethylthio",serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.21,21,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.2,25,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.22,25,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.08,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are also given,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.09,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are also given,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.15,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.1,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.23,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.16,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.71,0.35,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.01,30,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.5,48.8,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.21,10,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.2,30,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,35,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKaH1,3.19,40,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,AH,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.64,10,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,8.11,30,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.97,35,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2435,NCC(=O)NCC(=O)O,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",pKa1,7.86,40,"I=0.06, mixed constants",E3bg,Approximate,V1,,,"3-Azapentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycine,serjeant,,A,, +serjeant2436,CC(=NO)C(CO)=NO,"InChI=1S/C4H8N2O3/c1-3(5-8)4(2-7)6-9/h7-9H,2H2,1H3",pKa1,10.05,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2,3-Butanedione dioxime, 1-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2437,CC(=O)CS(C)(=O)=O,"InChI=1S/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3",pKa1,10.03,20,C=0.004,E3bg,Uncertain,S42,,,"propanone, 1-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.4,20,,O5,Uncertain,S83,Thermodynamic quantities are given,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.55,5,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.39,20,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.21,40,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2439,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,5.08,60,,O5,Approximate,N39,Thermodynamic quantities are derived from the results,,"butane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2441,CC(C)C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3",pKa1,6.77,20,,O5,Approximate,T58a,,,"propane, 2-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2442,CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N2O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3",pKa1,6.75,not_stated,,E3bg,Uncertain,N36,,,"propane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2443,O=S1(=O)CCCS(=O)(=O)C1,"InChI=1S/C4H8O4S2/c5-9(6)2-1-3-10(7,8)4-9/h1-4H2",pKa1,12.61,25,No details,,Uncertain,C76,,,"1,3-Dithiacyclohexane-1,1,3,3-tetraoxide","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2444,O=[N+]([O-])C(CCCO)[N+](=O)[O-],"InChI=1S/C4H8N2O5/c7-3-1-2-4(5(8)9)6(10)11/h4,7H,1-3H2",pKa1,5.06,20,,O5,Approximate,T58a,,,"1-Butanol, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2445,NNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N4O5/c5-6-3(9)1-2-4(7(10)11)8(12)13/h4H,1-2,5H2,(H,6,9)",pKa1,4.15,20,,O5,Approximate,T58a,,,"butanamide, N-amino-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2446,O=C(O)CCCS(=O)(=O)O,"InChI=1S/C4H8O5S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H,7,8,9)",pKa2,4.91,25,"C=0.02, I=0.08, mixed constant",E3bg,Approximate,B58,,,"butanoic acid, 4-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2447,CCN(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N4O6/c1-2-5(8(13)14)3-4(6(9)10)7(11)12/h4H,2-3H2,1H3",pKa1,2.44,20,,O5,Approximate,T58a,,,"ethylamine, N-ethyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2448,CN(CCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H8N4O6/c1-5(8(13)14)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3",pKa1,3.45,20,,O5,Approximate,T58a,,,"propylamine, N-methyl-N,3,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2449,CCC(C)=NO,"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3",pKa1,12.45,25,,KIN,Uncertain,K28,,,2-Butanone oxime,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2450,CCCC(=O)NO,"InChI=1S/C4H9NO2/c1-2-3-4(6)5-7/h7H,2-3H2,1H3,(H,5,6)",pKa1,9.5,20,C=0.01,E3d,Uncertain,W39,,,Butanohydroxamic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2451,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.62,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2451,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKaH1,2.1,20,C=0.05,E3bg,Uncertain,R21,,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2451,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9,20,C=0.05,E3bg,Uncertain,R21,,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2451,CCC(N)C(=O)O,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",pKa1,9.56,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"butanoic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.14,,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.55,,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKaH1,4.01,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.48,25,I=0.5(NaCl),E3bg,Approximate,S109,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2452,NCCCC(=O)O,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",pKa1,10.46,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"butanoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2453,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKaH1,2.48,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L28,,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2453,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.22,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L28,,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2453,CC(C)(N)C(=O)O,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",pKa1,10.24,19,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"propanoic acid, 2-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2454,C[S+](C)CC(=O)O,"InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1",pKa1,1.5,,[Cation] Determined from infra-red measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pK unit,,Uncertain,K34,,,"acetic acid, dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,Dimethylacetothetin,serjeant,,A,,D2O +serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKaH1,2.32,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKa1,9.26,15,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKaH1,2.32,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKa1,9.03,25,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKaH1,2.3,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2456,CC(O)C(N)C(=O)O,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",pKa1,8.71,40,I=0.2(KNO3),E3bg,Approximate,R7,,,"butanoic acid, 2-amino-3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2457,NCC(O)CC(=O)O,"InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)",pKa1,3.8,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-amino-3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2458,NCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H9N3O4/c5-3-1-2-4(6(8)9)7(10)11/h4H,1-3,5H2",pKa1,3.93,20,,O5,Approximate,T58a,,,"butylamine, 4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2459,CCCC(=O)OP(=O)(O)O,"InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)",pKa1,1.2,32,24,E3bg,Uncertain,L54,,,Butyryl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2459,CCCC(=O)OP(=O)(O)O,"InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)",pKa2,5.1,32,24,E3bg,Uncertain,L54,,,Butyryl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2460,CC(C)NC(=S)S,"InChI=1S/C4H9NS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H2,5,6,7)",pKa1,2.91,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopropyl",serjeant,,A,, +serjeant2460,CC(C)NC(=S)S,"InChI=1S/C4H9NS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H2,5,6,7)",pKa1,2.79,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopropyl",serjeant,,A,21 (assumed), +serjeant2461,CCCNC(=S)S,"InChI=1S/C4H9NS2/c1-2-3-5-4(6)7/h2-3H2,1H3,(H2,5,6,7)",pKa1,3.1,25,,KIN,Uncertain,M79,,,"methanedithioic acid, propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-propyl",serjeant,,A,, +serjeant2462,CCOCCS,"InChI=1S/C4H10OS/c1-2-5-3-4-6/h6H,2-4H2,1H3",pKa1,9.38,25,,E3bg,Approximate,K58,,,"ethanethiol, 2-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2463,CC(C)(S)CO,"InChI=1S/C4H10OS/c1-4(2,6)3-5/h5-6H,3H2,1-2H3",pKa1,9.85,25,1% ethanol,E3bg,Uncertain,K57,,,"1-Propanol, 2-mercapto-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant2464,CN(C)CC(=O)NO,"InChI=1S/C4H10N2O2/c1-6(2)3-4(7)5-8/h8H,3H2,1-2H3,(H,5,7)",pKa1,7.1,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25(?), +serjeant2465,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKaH2,1.85,20,"C=0.01, mixed constants",E3bg,Uncertain,A16,,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2465,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKa1,10.44,20,"C=0.01, mixed constants",E3bg,Uncertain,A16,,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2465,NCCC(N)C(=O)O,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",pKaH1,8.24,20,"C=0.01, mixed constants",E3bg,Approximate,A16,,,"butanoic acid, 2,4-diamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,20 (assumed), +serjeant2466,CCCCS(=O)O,"InChI=1S/C4H10O2S/c1-2-3-4-7(5)6/h2-4H2,1H3,(H,5,6)",pKa1,2.11,20,C=0.1 mixed constant,E3bg,Approximate,R54,,,Butanesulfinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2467,OC(CS)C(O)CS,"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2",pKa1,8.3,,C=0.05,"E3bg, R3d",Uncertain,Z1,,,"2,3-Butanediol, 1,4-dimercapto-",['manual_inconsistent'],1,"1,4-Dithiothreitol",serjeant,,A,, +serjeant2467,OC(CS)C(O)CS,"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2",pKa2,9.5,,C=0.05,"E3bg, R3d",Uncertain,Z1,,,"2,3-Butanediol, 1,4-dimercapto-",['manual_inconsistent'],1,"1,4-Dithiothreitol",serjeant,,A,, +serjeant2469,CCP(=O)(O)CC,"InChI=1S/C4H11O2P/c1-3-7(5,6)4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,3.1,20,"C=0.0004-0.05, concentration constant",C2,Approximate,K63,,,Diethyl phosphinic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2470,CCCOP(C)(=O)O,"InChI=1S/C4H11O3P/c1-3-4-7-8(2,5)6/h3-4H2,1-2H3,(H,5,6)",pKa1,2.38,20,C=0.005,E3bg,Uncertain,N28,,,Propyl hydrogen methylphosphonate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2471,CCCC[As](=O)(O)O,"InChI=1S/C4H11AsO3/c1-2-3-4-5(6,7)8/h2-4H2,1H3,(H2,6,7,8)",pKa1,4.76,not_stated,Mixed constant,E3bg,Uncertain,C42,,,Butylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2472,CC(C)C[As](=O)(O)O,"InChI=1S/C4H11AsO3/c1-4(2)3-5(6,7)8/h4H,3H2,1-2H3,(H2,6,7,8)",pKa1,4.79,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isobutylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2472,CC(C)C[As](=O)(O)O,"InChI=1S/C4H11AsO3/c1-4(2)3-5(6,7)8/h4H,3H2,1-2H3,(H2,6,7,8)",pKa2,8.18,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Isobutylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2473,CCCCOP(=O)(O)O,"InChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)",pKa1,1.89,25,"m=0.036, mixed constants",E3bg,Uncertain,K67,,,Butyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2473,CCCCOP(=O)(O)O,"InChI=1S/C4H11O4P/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H2,5,6,7)",pKa2,6.84,25,"m=0.036, mixed constants",E3bg,Approximate,K67,,,Butyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2474,CCOP(=O)(O)OCC,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,1.37,not_stated,"C=0.005, I<0.025, 7% ethanol",E3bg,Uncertain,M57,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol +serjeant2474,CCOP(=O)(O)OCC,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,1.37,20,7% ethanol,E,,K3,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol +serjeant2474,CCOP(=O)(O)OCC,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,1.39,25,"m=0.04, mixed constant",E3bg,Uncertain,K67,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2474,CCOP(=O)(O)OCC,"InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)",pKa1,0.73,25,"I=0.1-1(NaClO4), concentration constant",DIS,Uncertain,D78,,,Diethyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2475,CCC(S)CN,"InChI=1S/C4H11NS/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3",pKaH1,8.19,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2475,CCC(S)CN,"InChI=1S/C4H11NS/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3",pKa1,10.91,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2476,CC(C)(S)CN,"InChI=1S/C4H11NS/c1-4(2,6)3-5/h6H,3,5H2,1-2H3",pKaH1,8.07,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2476,CC(C)(S)CN,"InChI=1S/C4H11NS/c1-4(2,6)3-5/h6H,3,5H2,1-2H3",pKa1,10.77,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2477,CCP(=S)(S)CC,"InChI=1S/C4H11PS2/c1-3-5(6,7)4-2/h3-4H2,1-2H3,(H,6,7)",pKa1,0.98,20,"C=0.0004-0.05, concentration constant",C,Uncertain,K63,,,Diethylphosphinodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2477,CCP(=S)(S)CC,"InChI=1S/C4H11PS2/c1-3-5(6,7)4-2/h3-4H2,1-2H3,(H,6,7)",pKa1,1.71,20,C=0.005 in 7% ethanol,E3bg,Uncertain,K6,,,Diethylphosphinodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,,7% ethanol +serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa1,<2,20,"I=0.1(KCl), mixed constants",E3bg,Uncertain,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, +serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa2,2.7,20,"I=0.1(KCl), mixed constants",E3bg,Uncertain,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, +serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa3,7.54,20,"I=0.1(KCl), mixed constants",E3bg,Approximate,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,20 (assumed), +serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa4,8.38,20,"I=0.1(KCl), mixed constants",E3bg,Approximate,S48,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,20 (assumed), +serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa1,1.7,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, +serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa2,3.19,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, +serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa3,7.78,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, +serjeant2478,O=P(O)(O)CCCCP(=O)(O)O,"InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)",pKa4,8.58,,"Average of values at 25, 37, 50 C extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,4-Butanediyldiphosphonic acid","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Tetramethylenediphosphonic acid,serjeant,,A,, +serjeant2479,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,2.53,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-methyl-",['manual_no_smiles'],1,"Barenecarboxylic acid, methyl",serjeant,,A,, +serjeant2480,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,4.06,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaboran-1-yl(12) acetic acid",['manual_no_smiles'],1,Bareneacetic acid,serjeant,,A,, +serjeant2481,OC(C(F)(F)F)(C(F)(F)F)C(F)(F)Cl,"InChI=1S/C4HClF8O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.3,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1-chloro-1,1,3,3,3-pentafluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2482,OC(C(F)(F)F)(C(F)(F)F)C(Cl)(Cl)Cl,"InChI=1S/C4HCl3F6O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H",pKa1,5.1,,Conditions not stated,,Uncertain,F14,,,"2-Propanol, 1,1,1-trichloro-3,3,3-trifluoro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2483,O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF8NO3/c5-2(6,7)1(14,3(8,9)10)4(11,12)13(15)16/h14H",pKa1,3.9,25,Mixed constant,E3bg,Uncertain,K37,,,"2-Propanol, 1,1,1,3,3-pentafluoro-3-nitro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2483,O=[N+]([O-])C(F)(F)C(O)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4HF8NO3/c5-2(6,7)1(14,3(8,9)10)4(11,12)13(15)16/h14H",pKa1,3.9,25,Mixed constant,E3bg,Uncertain,D65,,,"2-Propanol, 1,1,1,3,3-pentafluoro-3-nitro-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2484,ONC(C(F)(F)F)(C(F)(F)F)C(F)(F)F,"InChI=1S/C4H2F9NO/c5-2(6,7)1(14-15,3(8,9)10)4(11,12)13/h14-15H",pKa1,5.8-6.0,25,,,,K38,,,"N-(2,2,2-Trifluoroethyl)hydroxylamine, 1,1-bis(trifluoromethyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2485,O=c1cc(Cl)[nH]cn1,"InChI=1S/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)",pKa1,7.43,20,C=0.002,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2486,O=c1[nH]cc(Cl)c(=O)[nH]1,"InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,7.95,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-22, +serjeant2487,O=c1[nH]cc(Br)c(=O)[nH]1,"InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8.05,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-bromo",serjeant,,A,20-22, +serjeant2488,O=c1[nH]cc(I)c(=O)[nH]1,"InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8.25,20,"I=0.05.0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-iodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-iodo",serjeant,,A,20-22, +serjeant2489,O=c1[nH]cc(F)c(=O)[nH]1,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-fluoro",serjeant,,A,20-22, +serjeant2489,O=c1[nH]cc(F)c(=O)[nH]1,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8.04,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-fluoro",serjeant,,A,, +serjeant2489,O=c1[nH]cc(F)c(=O)[nH]1,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",pKa1,8.15,,Conditions not stated,O5,Uncertain,G33,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-fluoro",serjeant,,A,, +serjeant2490,O=c1cc[nH]c(=S)[nH]1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.96,25,C=0.001,E3bg,Approximate,J17,, Other values (V.uncert.) quoted at 35deg and 45deg in G2,"pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,2-Thiouracil,serjeant,,A,, +serjeant2490,O=c1cc[nH]c(=S)[nH]1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.74,25,I=0.16,E3bg,Approximate,C48,, Other values (V.uncert.) quoted at 35deg and 45deg in G2,"pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,2-Thiouracil,serjeant,,A,, +serjeant2490,O=c1cc[nH]c(=S)[nH]1,"InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.52,25,"C=0.0001, mixed constant",O5,Uncertain,G2,, Other values (V.uncert.) quoted at 35deg and 45deg in G2,"pyrimidin-4(1H)-one, 2,3-dihydro-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,2-Thiouracil,serjeant,,A,, +serjeant2491,O=c1cc(S)[nH]cn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKaH1,4.33,20,C=0.005,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2491,O=c1cc(S)[nH]cn1,"InChI=1S/C4H4N2OS/c7-3-1-4(8)6-2-5-3/h1-2H,(H2,5,6,7,8)",pKa1,10.52,20,C=0.005,E3bg,Uncertain,B130,,,"pyrimidin-4(1H)-one, 6-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2492,O=c1cc[nH]c(=[Se])[nH]1,"InChI=1S/C4H4N2OSe/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",pKa1,7.18,,C=0.005,E3bg,Uncertain,M67,,,"pyrimidin-4(1H)-one, 2,3-dihydro-2-selenoxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2493,O=c1[nH]cc(S)c(=O)[nH]1,"InChI=1S/C4H4N2O2S/c7-3-2(9)1-5-4(8)6-3/h1,9H,(H2,5,6,7,8)",pKa1,5.3,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-mercapto",serjeant,,A,, +serjeant2493,O=c1[nH]cc(S)c(=O)[nH]1,"InChI=1S/C4H4N2O2S/c7-3-2(9)1-5-4(8)6-3/h1,9H,(H2,5,6,7,8)",pKa2,10.6,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-mercapto",serjeant,,A,, +serjeant2493,O=c1[nH]cc(S)c(=O)[nH]1,"InChI=1S/C4H4N2O2S/c7-3-2(9)1-5-4(8)6-3/h1,9H,(H2,5,6,7,8)",pKa3,>13,,Conditions not stated,O5,Uncertain,B23,,,"pyrimidine-2,4(1H,3H)-dione, 5-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 5-mercapto",serjeant,,A,, +serjeant2495,O=C1CC(=O)NC(=[Se])N1,"InChI=1S/C4H4N2O2Se/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",pKa1,3.74,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4-(1H)-one, 2,3-dihydro-6-hydroxy-2-selenoxo-","['OPSIN_nickname1', 'chemaxon_nickname1']",2,2-Selenobarbituric acid,serjeant,,A,, +serjeant2496,O=c1cc(S(=O)(=O)O)[nH]c(=O)[nH]1,"InChI=1S/C4H4N2O5S/c7-2-1-3(12(9,10)11)6-4(8)5-2/h1H,(H,9,10,11)(H2,5,6,7,8)",pKa1,7.26,25,C=0.005,E3bg,Approximate,G45,,,"pyrimidine-4-sulfonic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Uracil, 6-sulfo",serjeant,,A,, +serjeant2497,Cn1ncc(=S)[nH]c1=O,"InChI=1S/C4H5N3OS/c1-7-4(8)6-3(9)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,6.25,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-2-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2498,Cn1c(=S)cn[nH]c1=O,"InChI=1S/C4H5N3OS/c1-7-3(9)2-5-6-4(7)8/h2H,1H3,(H,6,8)",pKa1,8.57,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 4,5-dihydro-4-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2499,CSc1cn[nH]c(=O)n1,"InChI=1S/C4H5N3OS/c1-9-3-2-5-7-4(8)6-3/h2H,1H3,(H,6,7,8)",pKa1,9.18,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-3(2H)-one, 5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2500,Cn1ncc(=O)[nH]c1=S,"InChI=1S/C4H5N3OS/c1-7-4(9)6-3(8)2-5-7/h2H,1H3,(H,6,8,9)",pKa1,6.24,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-2-methyl-3-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2501,Cn1c(=O)cn[nH]c1=S,"InChI=1S/C4H5N3OS/c1-7-3(8)2-5-6-4(7)9/h2H,1H3,(H,6,9)",pKa1,8.12,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-4-methyl-3-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2502,Cc1n[nH]c(=S)[nH]c1=O,"InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,6.47,25,C=0.001,E3bg,Approximate,J17,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2502,Cc1n[nH]c(=S)[nH]c1=O,"InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)",pKa1,6.39,25,C=0.005,E3bg,Uncertain,K9,,,"1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2503,CSc1nc(=O)cn[nH]1,"InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)",pKaH1,-1.17,not_stated,C=0.001,O6,Uncertain,B137,,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2503,CSc1nc(=O)cn[nH]1,"InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)",pKa1,5.92,not_stated,"C=0.001, I=0.01, mixed constant",O5,Uncertain,B137,,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2503,CSc1nc(=O)cn[nH]1,"InChI=1S/C4H5N3OS/c1-9-4-6-3(8)2-5-7-4/h2H,1H3,(H,6,7,8)",pKa1,5.94,25,C=0.001,E3bg,Approximate,G63,,,"1,2,4-Triazin-5(2H)-one, 3-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.11,25,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.24,0.2,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.21,5,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.18,10,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.15,15,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.13,20,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.09,30,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.08,35,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.07,40,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.06,45,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2504,OB(O)c1cccs1,"InChI=1S/C4H5BO2S/c6-5(7)4-2-1-3-8-4/h1-3,6-7H",pKa1,8.06,50,Thermodynamic quantities are calculated from the results,E3bg,Approximate,B143,,,2-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.77,25,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.91,0.2,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.88,5,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.85,10,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.82,15,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.8,20,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.74,30,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.71,35,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.69,40,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.68,45,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2505,OB(O)c1ccsc1,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",pKa1,8.67,50,,E3bg,Approximate,B143,,,3-Thiopheneboronic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2506,O=C1NC(C(=O)O)CS1,"InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)",pKa1,3.32,22,Mixed constant,E3bg,Approximate,M17,,,"thiazolidine-4-carboxylic acid, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2507,NS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C4H5N3O4S/c5-12(10,11)3-1-2(8)6-4(9)7-3/h1H,(H2,5,10,11)(H2,6,7,8,9)",pKa1,5.43,25,C=0.005,E3bg,Approximate,G45,,,"pyrimidine-4-sulfonamide, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2508,CCc1nc(=O)s[nH]1,"InChI=1S/C4H6N2OS/c1-2-3-5-4(7)8-6-3/h2H2,1H3,(H,5,6,7)",pKa1,6.89,25,"C=0.01, mixed constant",E3bg,Approximate,G30,,,"1,2,4-Thiadiazol-5(2H)-one, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2509,CC(=NO)C(=O)CCl,"InChI=1S/C4H6ClNO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3",pKa1,8.8,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 1-chloro-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2510,CC(=NO)C(=O)CBr,"InChI=1S/C4H6BrNO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3",pKa1,8.75,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 1-bromo-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2511,CC(=NO)C(=O)CI,"InChI=1S/C4H6INO2/c1-3(6-8)4(7)2-5/h8H,2H2,1H3",pKa1,8.78,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-1-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2512,NC1=NC(C(=O)O)CS1,"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)",pKaH1,2.03,25,"C=0.03, mixed constant",E3bg,Uncertain,G7,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2512,NC1=NC(C(=O)O)CS1,"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)",pKa1,8.48,25,"C=0.03, mixed constant",E3bg,Approximate,G7,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2512,NC1=NC(C(=O)O)CS1,"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)",pKaH1,2.93,22,Mixed constants,E3bg,Approximate,M17,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2512,NC1=NC(C(=O)O)CS1,"InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)",pKa1,8.36,22,Mixed constants,E3bg,Approximate,M17,,,"2-Thiazoline-4-carboxylic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2513,CCOC(=O)C(Cl)[N+](=O)[O-],"InChI=1S/C4H6ClNO4/c1-2-10-4(7)3(5)6(8)9/h3H,2H2,1H3",pKa1,4.16,25,I=0.06,O5,Approximate,A7,,,Ethyl-chloro-2-nitroacetate,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2514,CCOC(=O)C(F)[N+](=O)[O-],"InChI=1S/C4H6FNO4/c1-2-10-4(7)3(5)6(8)9/h3H,2H2,1H3",pKa1,6.28,25,I=0.06,O5,Approximate,A7,,,Ethyl-fluoro-2-nitroacetate,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2515,CC(Cl)(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C4H6ClN3O6/c1-4(5,8(13)14)2-3(6(9)10)7(11)12/h3H,2H2,1H3",pKa1,2.32,20,,O5,Approximate,T58a,,,"butane, 2-chloro-2,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2516,CSC(=S)NCC(=O)O,"InChI=1S/C4H7NO2S2/c1-9-4(8)5-2-3(6)7/h2H2,1H3,(H,5,8)(H,6,7)",pKa1,3.19,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"5-Thia-3-azahexanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2517,CC(=O)NCCS,"InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)",pKa1,9.92,25,C=0.00015 Heat of ionization=6.26 kcal/mol,O5,Approximate,I20,,,"acetamide, N-(2-mercaptoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2518,CCP(O)(=S)CC,"InChI=1S/C4H11OPS/c1-3-6(5,7)4-2/h3-4H2,1-2H3,(H,5,7)",pKa1,2.54,20,"C=0.0004-0.05, concentration constant",C2,Approximate,K6,,,Diethylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,, +serjeant2518,CCP(O)(=S)CC,"InChI=1S/C4H11OPS/c1-3-6(5,7)4-2/h3-4H2,1-2H3,(H,5,7)",pKa1,2.8,20,"C=0.005 in 7% ethanol, 99% thione tautomer",E3bg,Uncertain,K63,,,Diethylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant2519,CCCOP(C)(=S)S,"InChI=1S/C4H11OPS2/c1-3-4-5-6(2,7)8/h3-4H2,1-2H3,(H,7,8)",pKa1,1.74,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Very uncertain,K5,,,"o-Propyl, S-hydrogen methylphosphonodithioate-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant2520,CCOP(O)(=S)CC,"InChI=1S/C4H11O2PS/c1-3-6-7(5,8)4-2/h3-4H2,1-2H3,(H,5,8)",pKa1,1.88,20,"C=0.005 in 7% ethanol, 86% thione tautomer",E3bg,Very uncertain,K6,,,O-Ethyl O-hydrogen ethylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol +serjeant2521,CC(C)SP(C)(=O)O,"InChI=1S/C4H11O2PS/c1-4(2)8-7(3,5)6/h4H,1-3H3,(H,5,6)",pKa1,2.02,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Isopropyl hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2522,CCCOP(C)(O)=S,"InChI=1S/C4H11O2PS/c1-3-4-6-7(2,5)8/h3-4H2,1-2H3,(H,5,8)",pKa1,1.87,20,"C=0.005 in 7% ethanol, 85% thione tautomer",E3bg,Very uncertain,K6,,,O-Propyl O-Hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol +serjeant2523,CCCSP(C)(=O)O,"InChI=1S/C4H11O2PS/c1-3-4-8-7(2,5)6/h3-4H2,1-2H3,(H,5,6)",pKa1,2.03,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Propyl hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2524,CCOP(=S)(S)OCC,"InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)",pKa1,1.62,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Very uncertain,K5,,,"O,O-Diethyl S-hydrogen phosphorodithioate","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,,7% ethanol +serjeant2525,CCCCSP(=O)(O)O,"InChI=1S/C4H11O3PS/c1-2-3-4-9-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)",pKa1,1,25,"C=0.04, I=0.9, mixed constants +Compound is subject to hydrolysis",,Very uncertain,D42,,,S-Butyl dihydrogen phosphorothioate,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2525,CCCCSP(=O)(O)O,"InChI=1S/C4H11O3PS/c1-2-3-4-9-8(5,6)7/h2-4H2,1H3,(H2,5,6,7)",pKa2,5.5,25,"C=0.04, I=0.9, mixed constants +Compound is subject to hydrolysis",,Very uncertain,D42,,,S-Butyl dihydrogen phosphorothioate,['manual_inconsistent'],1,,serjeant,,A,25 (assumed), +serjeant2526,CCOP(=O)(S)OCC,"InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)",pKa1,1.49,20,"C=0.005 in 7% ethanol, 64% thiol tautomer",E3bg,Very uncertain,K6,,,"O,O-Diethyl S-hydrogen phosphorothioate",['manual_inconsistent'],1,,serjeant,,A,,7% ethanol +serjeant2527,CCOP(O)(=[Se])OCC,"InChI=1S/C4H11O3PSe/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)",pKa1,1.77,25,,E3ag,Uncertain,T54,,,"O,O-Diethyl hydrogen phosphoroselenoate","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKaH1,1.73,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKa1,2,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKa2,5.01,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKa3,6.37,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2528,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,"InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)",pKa4,10.8,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"acetic acid, N,N-bis(phosphonomethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2529,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKaH1,2.55,not_stated,C=0.02,E3bg,Uncertain,C38,,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2529,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKa1,7.55,not_stated,C=0.02,E3bg,Uncertain,C38,,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2529,NCCCCP(=O)(O)O,"InChI=1S/C4H12NO3P/c5-3-1-2-4-9(6,7)8/h1-5H2,(H2,6,7,8)",pKa2,10.9,not_stated,C=0.02,E3bg,Uncertain,C38,,,"butylphosphonic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2532,C1=CCC=C1,"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2",pKa1,15,,,O5,Uncertain,W10a,,,Cyclopentadiene,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa1,0.89,20,"I=1.0, mixed constant",O5,Approximate,A2,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,, +serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa2,3.06,20,"I=0.2 (KCl), mixed constant",E3bg,Approximate,A2,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,20 (assumed), +serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa1,0.32,25,"I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,, +serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa2,1.51,25,"I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,, +serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa1,0.6,25,I=0.1(NaCl),E3bg,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,25 (assumed), +serjeant2533,O=c1c(O)c(O)c(=O)c1=O,InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H,pKa2,1.8,25,I=0.1(NaCl),E3bg,Uncertain,C14,,,"4-Cyclopentene-1,2,3-trione, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Croconic acid,serjeant,,A,25 (assumed), +serjeant2534,Cc1c(O)c(=O)c1=O,"InChI=1S/C5H4O3/c1-2-3(6)5(8)4(2)7/h6H,1H3",pKa1,0.24,,C=0.0003-0.0005,O6,Uncertain,P15,,,"cyclobutenedione, 3-hydroxy-4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2535,O=C1C=CC(=O)C1,"InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2",pKa1,10.5,not stated,1% methanol,E3bg,Uncertain,G46,,,"4-Cyclopentene-1,3-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol +serjeant2536b,C(\C=C\C#C)(=O)O,"InChI=1S/C5H4O2/c1-2-3-4-5(6)7/h1,3-4H,(H,6,7)/b4-3+",pKa1,3.75,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Penten-4-ynoic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.16,25,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, +serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.2,30,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, +serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.22,35,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, +serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.24,40,,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, +serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.224,10,C=0.005,C1,Approximate,K35,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, +serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.272,25,C=0.005,C1,Approximate,K35,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, +serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.321,44,C=0.005,C1,Approximate,K35,Thermodynamic quantities are derived from the results,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, +serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,2.98,25,"I=0.1(NaClO4), concentration constant",E3ag,Uncertain,R45,,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,, +serjeant2537,O=C(O)c1ccco1,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.2,25,"I=0.1(NaClO4), concentration constant",E3ag,Uncertain,R45,,,2-Furancarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,2-Furoic acid,serjeant,,A,25 (assumed), +serjeant2538,O=c1ccocc1O,"InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H",pKaH1,-1.28,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Pyromeconic acid,serjeant,,AH,,H2SO4 +serjeant2538,O=c1ccocc1O,"InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H",pKa1,7.99,25,I=0.50 to 0.01(NaCl),E3bg,Approximate,R4,,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Pyromeconic acid,serjeant,,A,, +serjeant2538,O=c1ccocc1O,"InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H",pKa1,7.91,24,I=0.13,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Pyromeconic acid,serjeant,,A,, +serjeant2539,O=c1c(O)cocc1O,"InChI=1S/C5H4O4/c6-3-1-9-2-4(7)5(3)8/h1-2,6-7H",pKa1,7.68,24,I=0.12,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2539,O=c1c(O)cocc1O,"InChI=1S/C5H4O4/c6-3-1-9-2-4(7)5(3)8/h1-2,6-7H",pKa2,10.54,24,I=0.13,E3bg,Approximate,T60,,,"4H-Pyran-4-one, 3,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2540,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.98,20,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2540,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.72,30,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2540,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.5,40,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2540,c1ncc2[nH]cnc2n1,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",pKa1,8.35,50,I=0.1,O5,Uncertain,L34,Thermodynamic quantities are derived from the results,,Purine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.87,20,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.7,30,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.45,40,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.21,50,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.22,20,"C=0.003, I=0.006-0.012",E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,AH,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.96,20,"C=0.003, I=0.006-0.012",E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.12,30,mixed constants,E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,AH,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.67,30,mixed constants,E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,4.06,40,mixed constants,E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,AH,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKa1,9.49,40,mixed constants,E3bg,Approximate,L35,Thermodynamic quantities are derived from the results,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,A,, +serjeant2541,Nc1ncnc2nc[nH]c12,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",pKaH1,3.7,20,I=1.0(NaNO3),E3bg,Uncertain,F19,,,6-Purinylamine,['manual_inconsistent'],1,Adenine,serjeant,,AH,, +serjeant2542,O=C1CCC=C1O,"InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h2,6H,1,3H2",pKa1,9.14,20,100% enol form,E3bh,Approximate,S52,,,"2-Cyclopentenone, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2543,OCc1ccco1,"InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2",pKa1,9.55,,,C1,,B22,,,"methanol, 2-furyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Furfuryl alcohol,serjeant,,A,, +serjeant2544,CCC#CC(=O)O,"InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2H2,1H3,(H,6,7)",pKa1,2.61,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Pentynoic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2545,CC#CCC(=O)O,"InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h4H2,1H3,(H,6,7)",pKa1,3.59,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,3-Pentynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2546,C#CCCC(=O)O,"InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)",pKa1,4.2,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,4-Pentynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2547,CC1=C(O)C(=O)OC1,"InChI=1S/C5H6O3/c1-3-2-8-5(7)4(3)6/h6H,2H2,1H3",pKa1,7.77,20,100% enol,E3bh,Approximate,S52,,,"furan-2(5H)-one, 3-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2548,CC1=C(O)COC1=O,"InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h6H,2H2,1H3",pKa1,4.15,25,Conditions not stated,C,Reliable,B49,,,"furan-2(5H)-one, 4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,Tetronic acid 3-methyl,serjeant,,A,, +serjeant2548,CC1=C(O)COC1=O,"InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h6H,2H2,1H3",pKa1,3.6,,Conditions not stated,,Uncertain,C45,,,"furan-2(5H)-one, 4-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,Tetronic acid 3-methyl,serjeant,,A,, +serjeant2549,CC(=O)/C=C/C(=O)O,"InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2+",pKa1,3.24,25,,,Uncertain,S11,,,"2-Pentenoic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.629,25,"I=1.0(NaClO4) values extrapolated to C=0, concentration constants +*Reference E3bg salt half cell Ag;AgCl I NaCl (C=0.01), NaClO4(C=0.99)|| bridge:- 1.00M NaClO4","E3bg, R3d",Reliable,S31,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,4.998,25,"I=1.0(NaClO4) values extrapolated to C=0, concentration constants +*Reference E3bg salt half cell Ag;AgCl I NaCl (C=0.01), NaClO4(C=0.99)|| bridge:- 1.00M NaClO4","E3bg, R3d",Reliable,S31,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.61,31,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,R11,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.08,31,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,R11,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.68,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.14,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,Y12,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,4.05,10,"I=0.1(NaClO4), concentration constants","E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.4,10,"I=0.1(NaClO4), concentration constants","E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.95,18,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.54,18,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.92,28.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.73,28.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa1,3.87,36.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2550,C=C(CC(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",pKa2,5.82,36.4,Equation derived for variation with temperature,"E3bg, R3d",Approximate,K61,,,"butanedioic acid, 2-methylene-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Itaconic acid,serjeant,,A,, +serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa1,2.2,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,Y12,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, +serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa2,5.6,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,Y12,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,25 (assumed), +serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa1,2.8,20,pk1 was corrected for the acid - anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, +serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa2,6.1,20,pk1 was corrected for the acid - anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, +serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa1,2.55,30,pk1 was corrected for the acid - anhydride equilibrium,O5,Uncertain,S60,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, +serjeant2551a,C/C(=C/C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-",pKa2,6.3,30,pk1 was corrected for the acid - anhydride equilibrium,O5,Uncertain,S60,,,"butenedioic acid, methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citraconic acid,serjeant,,A,, +serjeant2552a,[C@@H]1([C@H](C1)C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3+",pKa1,3.56,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2552a,[C@@H]1([C@H](C1)C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3+",pKa2,6.65,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2552b,[C@@H]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3-/m1/s1",pKa1,3.8,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant2552b,[C@@H]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C5H6O4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)(H,8,9)/t2-,3-/m1/s1",pKa2,5.08,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant2553,O=C(O)C1CCOC1=O,"InChI=1S/C5H6O4/c6-4(7)3-1-2-9-5(3)8/h3H,1-2H2,(H,6,7)",pKa1,3.75,20,C=0.001-0.002,E3bg,Approximate,I4,,,"ixolane-3-carboxylic acid, 2-oxo-","['chemaxon_nickname1', 'manual_only_one']",2,"Tetrahydrofuran-3-carboxylic acid, 2-oxo",serjeant,,A,, +serjeant2554,Cn1cnc2nn[nH]c2c1=N,"InChI=1S/C5H6N6/c1-11-2-7-5-3(4(11)6)8-10-9-5/h2,6H,1H3,(H,8,9,10)",pKaH1,3.25,20,"C=0.0001, I=0.01, mixed constants",O5,Approximate,A21,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-imine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2554,Cn1cnc2nn[nH]c2c1=N,"InChI=1S/C5H6N6/c1-11-2-7-5-3(4(11)6)8-10-9-5/h2,6H,1H3,(H,8,9,10)",pKa1,9.12,20,"C=0.0001, I=0.01, mixed constants",O5,Approximate,A21,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-imine, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2555,O=C1CCCC1,InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,pK(enol),11.8,25,,KIN,Uncertain,B55,,,Cyclopentanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant2555,O=C1CCCC1,InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,pK(keto),16.7,25,,KIN,Uncertain,B55,,,Cyclopentanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant2556,CC(C)=CC(=O)O,"InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)",pKa1,5.12,25,C=0.01,E3bg,Approximate,B112,,,"2-Butenoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2557a,C[C@@H]1[C@@H](C1)C(=O)O,"InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4+/m0/s1",pKa1,5.02,25,,E3bg,Approximate,M12,,,"cyclopropanecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2557b,C[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4-/m1/s1",pKa1,5,25,,E3bg,Approximate,M12,,,"cyclopropanecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.1,10,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.02,20,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.94,30,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.86,40,"I=1.0(KCl), concentration constant",E3bg,Approximate,I31,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.09,15,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.03,25,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.97,35,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.91,45,"I=1.0(KCl), concentration constant",E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.17,5,"C=0.00005, 0.5-1.0% ethanol, mixed constant",O5,Approximate,C4,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,,0.5-1.0% ethanol +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,9.01,25,"C=0.00005, 0.5-1.0% ethanol, mixed constant",,,C5,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,,0.5-1.0% ethanol +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.89,45,"C=0.00005, 0.5-1.0% ethanol, mixed constant",,,C5,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,,0.5-1.0% ethanol +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1(enol),8.24,25,Calculated using absorbance data,,Uncertain,C5,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1(keto),8.93,25,Calculated using absorbance data,,Uncertain,C5,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.76,20,I=0.03,E3bg,Approximate,B47,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.78,30,I=0.03,O2,Approximate,B47,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.84,20,"C=0.00002, I=0.1(NaClO4)",O5,Approximate,K49,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2558,CC(=O)CC(C)=O,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",pKa1,8.88,25,"I=1.0(KCl), concentration constant",E3bg,Approximate,S20,, Other values in E11 132 M50 R52 and S42,"2,4-Pentanedione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetylacetone,serjeant,,A,, +serjeant2559a,C(\C=C/CC)(=O)O,"InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-",pKa1,4.7,25,,E3bg,Approximate,M12,,,2-Pentenoic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2559b,C(\C=C\CC)(=O)O,"InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+",pKa1,4.74,25,,E3bg,Approximate,M12,,,2-Pentenoic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2560,CC(C=O)CC(=O)O,"InChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h3-4H,2H2,1H3,(H,7,8)",pKa1,5.02,,,E,,P68,,,"butanoic acid, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2561,COC(=O)CC(C)=O,"InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3",pKa1,10.72,20.8,,E3bg,Uncertain,R53,,,Methyl 3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2562,CC(=O)CCC(=O)O,"InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)",pKa1,4.6,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.23,7,Mixed constant,E3bg,Uncertain,L33,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,, +serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.25,25,Mixed constant,E3bg,Uncertain,L33,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,, +serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.31,37,Mixed constant,E3bg,Uncertain,L33,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,, +serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.45,25,Mixed constant,E3bg,Approximate,G23,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,, +serjeant2563,CCOC(=O)CC(=O)O,"InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.9,25,Mixed constant,E3bg,Approximate,G23,,,"acetic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ethyl hydrogen malonate,serjeant,,A,,D2O +serjeant2564,CC(CC(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,3.88,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2564,CC(CC(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,5.35,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2564,CC(CC(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,4,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2564,CC(CC(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,5.79,25,I=0.1(NaClO4),E3ag,Uncertain,R46,,,"butanedioic acid, methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.35,25,"C=0.005, I=0.005","O3, R3d",Approximate,J19,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,5.4,25,"C=0.005, I=0.005","O3, R3d",Approximate,J19,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.3,20,C=0.005,"E3bg, R3a",Approximate,D43,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,5.65,20,C=0.005,"E3bg, R3a",Approximate,D43,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.42,25,C=0.00125,"E3bg, R3c",Approximate,B146,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,5.44,25,C=0.00125,"E3bg, R3c",Approximate,B146,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.14,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,5.01,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S134,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,4.09,25,"C=0.02, I=0.5(LiClO4)",E3bg,Approximate,D33,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2565,O=C(O)CCCC(=O)O,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.84,25,"C=0.02, I=0.5(LiClO4)",E3bg,Approximate,D33,,,Pentanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Glutaric acid,serjeant,,A,, +serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa2,5.44,25,I=mixed constant,E3bg,Approximate,S18,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa1,3.03,25,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa2,5.73,25,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa1,3.06,37,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2566,CC(C)(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)",pKa2,5.8,37,I=mixed constant,E3bg,Uncertain,L33,,,"propanedioic acid, dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,2.96,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,5.81,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,3.46,62,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,6.28,62,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,2.99,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2567,CCC(C(=O)O)C(=O)O,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,5.83,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2568,CC(OCC(=O)O)C(=O)O,"InChI=1S/C5H8O5/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,3.03,25,,E3ag,Approximate,S92,,,"3-Oxapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2568,CC(OCC(=O)O)C(=O)O,"InChI=1S/C5H8O5/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,4.58,25,,E3ag,Approximate,S92,,,"3-Oxapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa1,3.08,20,"C=0.005, concentration constants",E3bg,Uncertain,D13,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,, +serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa2,4.21,20,"C=0.005, concentration constants",E3bg,Uncertain,D13,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,, +serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa1,3.29,25,"C=0.005, concentration constants",,,G47,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,, +serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa2,4.52,25,"C=0.005, concentration constants",,,G47,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,, +serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa1,3.07,23,"C=0.005, I=0.2(KCl)","E3bg, R3d",Uncertain,D15,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,23-25, +serjeant2569,O=C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)",pKa2,3.94,23,"C=0.005, I=0.2(KCl)","E3bg, R3d",Uncertain,D15,,,"pentanedioic acid, 2,3,4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Xylotrihydroxyglutaric acid,serjeant,,A,23-25, +serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,6.02,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, +serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,9.7,25,"I=0.1 (KCl), concentration constants",E3bg,Approximate,D47,,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, +serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,6.12,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, +serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,9.88,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, +serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,5.86,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, +serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,9.52,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, +serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH1,5.65,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, +serjeant2570,NCCc1c[nH]cn1,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",pKaH2,9.2,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results,,"ethylamine, 2-(4'-imidazolyl)-",['manual_inconsistent'],1,Histamine,serjeant,,AH,, +serjeant2571,CCC(C)C(=O)O,"InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)",pKa1,4.761,25,,E3bg,Approximate,C54,,,"butanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2572,CCCCC(=O)O,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",pKa1,4.763,10,,E3bg,Approximate,C54,,,Pentanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2572,CCCCC(=O)O,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",pKa1,4.861,40,,E3bg,Approximate,C54,,,Pentanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2572,CCCCC(=O)O,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",pKa1,4.8,25,,E3bg,Uncertain,C57,,,Pentanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pKa1,5.04,25,"C=0.004-0.01, mixed constant",C1,Approximate,S120,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,A,, +serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pKa1,5.032,25,"C=0.004-0.01, mixed constant",E3bg,Approximate,W29,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,A,, +serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pKa1,5.03,25,I<0.07,O3,Approximate,B51,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,A,,D2O +serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pKa1,5.52,25,Based on for acetic acid in pK=5.28,O3,Approximate,B51,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,A,25 (assumed),D2O +serjeant2573,CC(C)(C)C(=O)O,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",pK(d9),5.05,25,"C=0.004-0.01, mixed constant. Propanoic acid, 2,2-dimethyl-2,3-d",C1,Approximate,S120,,,"propanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pivalic acid,serjeant,,other,, +serjeant2574,CCC(C)(O)C(=O)O,"InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)",pKa1,3.73,25,"I=0.1(KNO3) extrapolated to C=0, concentration constant. +Variation of Kc with C given by K_C=(1.86-2.4c)x10^-4 up to C=0.03 at I=0.1",E3bg,Approximate,P76,,,"butanoic acid, 2-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2575,CCCC(O)C(=O)O,"InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)",pKa1,3.59,25,"I=1.0(NaClO4), extrapolated to C=0, concentration constant",E3bg,Approximate,G35,,,"pentanoic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2576,CC(CO)(CO)C(=O)O,"InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)",pKa1,4.39,25,I=0.1(NaClO4),E3ag,Uncertain,R47,,,"propanoic acid, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2576,CC(CO)(CO)C(=O)O,"InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)",pKa1,4.61,25,I=0.1(NaClO4),E3ag,Uncertain,R47,,,"propanoic acid, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant2577,O=CC[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1",pKa1,12.98,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, +serjeant2577,O=CC[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1",pKa1,12.61,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, +serjeant2577,O=CC[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1",pKa1,12.67,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,"ribose, 2-deoxy-","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, +serjeant2578,O=C[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1",pKa1,12.79,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Arabinose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2578,O=C[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1",pKa1,12.34,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Arabinose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2578,O=C[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1",pKa1,12.54,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,Arabinose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2579,O=C[C@H](O)[C@H](O)[C@@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1",pKa1,12.11,25,,CAL,Approximate,T34,Thermodynamic quantities are given,,Lyxose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2579,O=C[C@H](O)[C@H](O)[C@@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1",pKa1,12.48,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Lyxose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2579,O=C[C@H](O)[C@H](O)[C@@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1",pKa1,12.11,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Lyxose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2580,O=C[C@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1",pKa1,12.22,25,,CAL,Approximate,I34,Thermodynamic quantities are also given,,Ribose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2580,O=C[C@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1",pKa1,12.54,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Ribose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2580,O=C[C@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1",pKa1,12.11,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Ribose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2581,O=C[C@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1",pKa1,12.29,25,,CAL,Approximate,I34,Thermodynamic quantities are also given,,Xylose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2581,O=C[C@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1",pKa1,12.61,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Xylose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2581,O=C[C@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1",pKa1,12.15,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Xylose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2582,OCC(CO)(CO)CO,"InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2",pKa1,14.1,,,C3,,L63,,,"1,3-Propanediol, 2,2-bis(hydroxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pentaerythritol,serjeant,,A,, +serjeant2583,CCC(C)(C)S,"InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3",pKa1,11.3,25,1% ethanol,O5,Uncertain,K57,,,"1-Propanethiol, 1,1-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant2584,O=c1ncnc2[nH]ncnc1-2,"InChI=1S/C5H3N5O/c11-5-3-4(7-1-8-5)10-9-2-6-3/h1-2H,(H,7,8,10,11)",pKa1,6.59,20,"C<0.001, I=0.01, mixed constant",O5,Approximate,B141,,,"Pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2586,O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],"InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)",pKa1,<1.5,25,C=0.0023,E3bg,Uncertain,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2586,O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-],"InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)",pKa2,4.94,25,C=0.0023,E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant2588,O=c1[nH]c2cncnc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,7.9,,Conditions not stated,O5,Uncertain,L42,,,Purin-8(7H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2588,O=c1[nH]c2cncnc2[nH]1,"InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa2,13.5,,Conditions not stated,O5,Uncertain,L42,,,Purin-8(7H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2590,COC(=O)C(C#N)C#N,"InChI=1S/C5H4N2O2/c1-9-5(8)4(2-6)3-7/h4H,1H3",pKa1,-2.8,25,,O6,Uncertain,B118,Thermodynamic quantities are also given,,"Methyl 2,2-dicyanoacetate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.53,25,Conditions not stated,E3bg,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, +serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,12.36,10,Conditions not stated,CAL,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, +serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11.84,25,Conditions not stated,CAL,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, +serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11.51,40,Conditions not stated,CAL,Approximate,C52,Thermodynamic quantities are also given,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, +serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.44,20,C=0.001,E3bg,Approximate,A32,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, +serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.7,20,C=0.001,E3bg/O5,Uncertain,P55,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, +serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11.94,20,C=0.001,E3bg/O5,Uncertain,P55,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, +serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa1,7.5,,Conditions not stated,O5,Uncertain,L39,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, +serjeant2591,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",pKa2,11,,Conditions not stated,O5,Uncertain,L39,,,"Purine-2,6(1H,3H)-dione","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Xanthine,serjeant,,A,, +serjeant2592,O=c1nc2[nH]c(=O)[nH]cc-2[nH]1,"InChI=1S/C5H4N4O2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)",pKa1,7.45,20,,O5,Uncertain,A23,,,"Purine-2,8(1H,7H)-dione","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.49,25,C=0.01,E3bg,Approximate,O28,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.53,30,C=0.01,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.55,35,C=0.01,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.56,40,C=0.01,E3bg,Approximate,L73,Thermodynamic quantities are derived from the results,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.54,25,C=0.01,E3ag,Uncertain,R45,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.53,25,"C=0.005, mixed constant. Value in mixed solvent also given",E3bg,Approximate,B188,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2594,O=C(O)c1cccs1,"InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.49,25,"C=0.005, mixed constant. Value in mixed solvent also given",,Uncertain,I3,,,2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2595,O=C(O)c1ccc[se]1,"InChI=1S/C5H4O2Se/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",pKa1,3.6,25,,,,S99,,,Selenofuran-2-carboxylic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2596,O=C(O)c1cc[nH]c(=O)n1,"InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10)",pKa1,2.8,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid 1,2-dihydro-2-oxo-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2596,O=C(O)c1cc[nH]c(=O)n1,"InChI=1S/C5H4N2O3/c8-4(9)3-1-2-6-5(10)7-3/h1-2H,(H,8,9)(H,6,7,10)",pKa2,8.4,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid 1,2-dihydro-2-oxo-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKaH1,2.07,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Uncertain,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,AH,, +serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa1,9.45,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,A,25 (assumed), +serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKaH1,1.8,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Uncertain,W45,Thermodynamic quantities are also given,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,AH,, +serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa1,9.55,25,"C=0.002, I=0.1(KCl), mixed constant",E3bg,Uncertain,W45,Thermodynamic quantities are also given,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,A,, +serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKaH1,2.4,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,AH,, +serjeant2599,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa1,9.45,not_stated,C=0.01,E3bg,Uncertain,C58,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Orotic acid,serjeant,,A,, +serjeant2600,O=C(O)c1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa1,4.16,25,"C=0.002, I=0.1(KCl), mixed constants",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2600,O=C(O)c1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",pKa2,8.89,25,"C=0.002, I=0.1(KCl), mixed constants",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2601,O=C(O)c1cc([N+](=O)[O-])c[nH]1,"InChI=1S/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9)",pKa1,3.37,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2602,O=C(O)c1ccc([N+](=O)[O-])[nH]1,"InChI=1S/C5H4N2O4/c8-5(9)3-1-2-4(6-3)7(10)11/h1-2,6H,(H,8,9)",pKa1,3.22,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2603,S=c1[nH]cnc2nc[nH]c12,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,7.77,20,"C=0.0015 +Conditions not stated",E3bg,Approximate,A23,,,Purine-6(1H)-thione,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2603,S=c1[nH]cnc2nc[nH]c12,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa2,10.84,20,"C=0.0015 +Conditions not stated",E3bg,Approximate,A23,,,Purine-6(1H)-thione,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2603,S=c1[nH]cnc2nc[nH]c12,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,7.5,,"C=0.0015 +Conditions not stated",O5,Uncertain,B66,,,Purine-6(1H)-thione,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2604,S=c1nc2nc[nH]cc-2[nH]1,"InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKaH1,6.64,20,C=0.0025,E3bg,Approximate,A23,,,Purine-8(1H)-thione,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant2604,S=c1nc2nc[nH]cc-2[nH]1,"InChI=1S/C5H4N4S/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,11.16,20,C=0.0025,E3bg,Uncertain,A23,,,Purine-8(1H)-thione,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), +serjeant2605,S=c1ncnc2[nH][nH]cc1-2,"InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",pKaH1,-0.66,20,"C<0.001, I=0.01, mixed constant",O6,Uncertain,B134,,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2605,S=c1ncnc2[nH][nH]cc1-2,"InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",pKa1,8.34,20,"C<0.001, I=0.01, mixed constant",O5,Uncertain,B134,,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2605,S=c1ncnc2[nH][nH]cc1-2,"InChI=1S/C5H4N4S/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",pKa2,11.65,20,"C<0.001, I=0.01, mixed constant",O5,Approximate,B134,,,"1H-Pyrazolo[3,4-d]pyrimidine-4(2H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2606,[Se]=c1[nH]cnc2nc[nH]c12,"InChI=1S/C5H4N4Se/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",pKa1,7.33,,C=0.005,E3bg,Uncertain,M67,,,Purine-6(1H)-selone,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2607,Oc1cccnc1,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",pKa1,5.37,25,"I=0.11(KCl), mixed constant",E3bg,Approximate,E20,,,3-Pyridinol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2608,Cc1nn2cn[nH]c2nc1=O,"InChI=1S/C5H5N5O/c1-3-4(11)7-5-8-6-2-10(5)9-3/h2H,1H3,(H,7,8,11)",pKa1,5.4,25,C=0.01,E3bg,Uncertain,K9,,,"1,2,4-Triazolo[4,3-b]-1,2,4-triazin-7(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2609b,ON=Cc1ccco1,"InChI=1S/C5H5NO2/c7-6-4-5-2-1-3-8-5/h1-4,7H",pKa1,11.16,25,"C=0.00005, I=0.1",O5,Approximate,T6,,,2-Furancarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2610,O=c1ccccn1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKaH1,-0.9,25,"In aq. H2SO4, Ho scale",O2,Uncertain,S127,,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,,H2SO4 +serjeant2610,O=c1ccccn1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,5.98,25,"I=0.005, concentration constant",E3bg,Approximate,S127,,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2610,O=c1ccccn1O,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,5.9,,Condition not_stated,,Uncertain,S63,,,"pyridin-2(1H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2611,O=c1[nH]cccc1O,"InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)",pKa2,8.62,25,I=0.1(NaClO4),E3bg,Approximate,G27,,,"pyridin-2(1H)-one, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2612,O=c1ccc(O)c[nH]1,"InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)",pKa1,8.51,20,C=0.005,E3bg,Approximate,A18,,,"pyridin-2(1H)-one, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.39,20,"C=0.01, mixed constant",E3bg,Approximate,K26,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.43,20,"C=0.01, mixed constant",E3bg,Approximate,K26,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.5,25,C=0.01,E3bg,Approximate,F43,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.45,25,C=0.01,E3bg,Approximate,L73,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2613,O=C(O)c1ccc[nH]1,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",pKa1,4.4,,C=0.01,E,,S55,,,2-Pyrrolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2614,O=C(O)c1cc[nH]c1,"InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)",pKa1,5,20,"C=0.01, mixed constant",E3bg,Approximate,K26,,,3-Pyrrolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2614,O=C(O)c1cc[nH]c1,"InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)",pKa1,5.07,,Conditions not stated,,Uncertain,R16,,,3-Pyrrolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2614,O=C(O)c1cc[nH]c1,"InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)",pKa1,4.95,,Conditions not stated,E,,S55,,,3-Pyrrolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2615,Nc1[nH]c(=O)cnc1C=O,"InChI=1S/C5H5N3O2/c6-5-3(2-9)7-1-4(10)8-5/h1-2H,(H3,6,8,10)",pKa1,6.61,20,C=0.005,E3bg,Approximate,B136,,,"2-Pyrazinecarbaldehyde, 3-amino-4,5-dihydro-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2616,O=C(NO)c1cnccn1,"InChI=1S/C5H5N3O2/c9-5(8-10)4-3-6-1-2-7-4/h1-3,10H,(H,8,9)",pKa1,8.1,not_stated,"C=0.04, I=0.1(KCl)",E3bg,Uncertain,H2,,,2-Pyrazinecarbohydroxamic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2617,O=C(NO)c1ncccn1,"InChI=1S/C5H5N3O2/c9-5(8-10)4-6-2-1-3-7-4/h1-3,10H,(H,8,9)",pKa1,7.88,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,2-Pyrimidinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2618,CC(=O)CC(=O)C(F)(F)F,"InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3",pKa1,6.3,25,,E3bg,Uncertain,R19,,,"2,4-Pentanedione, 1,1,1-trifluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,room temp., +serjeant2619,O=c1cc(O)cc(O)[nH]1,"InChI=1S/C5H5NO3/c7-3-1-4(8)6-5(9)2-3/h1-2H,(H3,6,7,8,9)",pKa1,4.6,20,C=0.02,E3bg,Uncertain,A36,,,"pyridin-2(1H)-one, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2619,O=c1cc(O)cc(O)[nH]1,"InChI=1S/C5H5NO3/c7-3-1-4(8)6-5(9)2-3/h1-2H,(H3,6,7,8,9)",pKa2,9,20,C=0.02,E3bg,Uncertain,A36,,,"pyridin-2(1H)-one, 4,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2620,Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O,"InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)",pKaH1,2.63,25,I=mixed constant,E3bg,Approximate,T64,,,"4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Orotic acid 5-amino,serjeant,,AH,, +serjeant2620,Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O,"InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)",pKa1,8.72,25,I=mixed constant,E3bg,Approximate,T64,,,"4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Orotic acid 5-amino,serjeant,,A,, +serjeant2621,Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O,"InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(9)6-5(7)10/h2H,1H3,(H,6,9,10)",pKa1,7.35,25,Titrant N(Me)4OH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2621,Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O,"InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(9)6-5(7)10/h2H,1H3,(H,6,9,10)",pKa1,7.2,20,Titrant N(Me)4OH,E3bg,Approximate,B133,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2622,Cn1c(=O)[nH]cc([N+](=O)[O-])c1=O,"InChI=1S/C5H5N3O4/c1-7-4(9)3(8(11)12)2-6-5(7)10/h2H,1H3,(H,6,10)",pKa1,5.7,25,Titrant N(Me)4OH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2623,Cn1nnc2[nH]c(=O)nc(N)c21,"InChI=1S/C5H6N6O/c1-11-2-3(6)7-5(12)8-4(2)9-10-11/h1H3,(H3,6,7,8,12)",pKaH1,2.94,20,C=0.000025,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2623,Cn1nnc2[nH]c(=O)nc(N)c21,"InChI=1S/C5H6N6O/c1-11-2-3(6)7-5(12)8-4(2)9-10-11/h1H3,(H3,6,7,8,12)",pKa1,9.04,20,C=0.00012,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2624,Cn1nnc2[nH]c(N)nc(=O)c21,"InChI=1S/C5H6N6O/c1-11-2-3(9-10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,12)",pKaH1,1.58,20,C=0.000033,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2624,Cn1nnc2[nH]c(N)nc(=O)c21,"InChI=1S/C5H6N6O/c1-11-2-3(9-10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,12)",pKa1,8.25,20,C=0.000047,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2625,Cn1nc2[nH]c(=O)nc(N)c2n1,"InChI=1S/C5H6N6O/c1-11-9-2-3(6)7-5(12)8-4(2)10-11/h1H3,(H3,6,7,8,10,12)",pKaH1,3.94,20,C=0.000025,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2625,Cn1nc2[nH]c(=O)nc(N)c2n1,"InChI=1S/C5H6N6O/c1-11-9-2-3(6)7-5(12)8-4(2)10-11/h1H3,(H3,6,7,8,10,12)",pKa1,9.98,20,C=0.00012,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 7-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2626,Cn1nc2nc(N)[nH]c(=O)c2n1,"InChI=1S/C5H6N6O/c1-11-9-2-3(10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,10,12)",pKaH1,1.86,20,C=0.000024,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2626,Cn1nc2nc(N)[nH]c(=O)c2n1,"InChI=1S/C5H6N6O/c1-11-9-2-3(10-11)7-5(6)8-4(2)12/h1H3,(H3,6,7,8,10,12)",pKa1,8.64,20,C=0.00003,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2627,O=C(O)Cc1c[nH]cn1,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",pKa2,7.22,25,I=0.16 (KCl),E3bg,Approximate,K41,,,"acetic acid, 2-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2628,O=C(O)Cn1cccn1,"InChI=1S/C5H6N2O2/c8-5(9)4-7-3-1-2-6-7/h1-3H,4H2,(H,8,9)",pKa1,3.31,,"C=0.01 +room temp",E3bg,Uncertain,H1,,,"acetic acid, 2-(1-pyrazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2629,Cn1nccc1C(=O)O,"InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)",pKa1,3.27,,"room temp. C=0.01, 5% methanol",E3bg,Uncertain,H1,,,"5-Pyrazolecarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,5% methanol +serjeant2630,Cc1cc(C(=O)O)[nH]n1,"InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)",pKa1,3.79,,room temp. C=0.01,E3bg,Uncertain,H1,,,"5-Pyrazolecarboxylic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2631,Cn1ccc(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.72,25,C=0.001,E3bg,Approximate,G62,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2631,Cn1ccc(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.77,25,C=0.001,O5,Approximate,N8,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2631,Cn1ccc(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,9.43,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2632,Cn1c(=O)cc[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)",pKa1,9.35,25,C=0.001,E3bg,Approximate,G62,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2632,Cn1c(=O)cc[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)",pKa1,10,25,C=0.001,O5,Approximate,N8,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2632,Cn1c(=O)cc[nH]c1=O,"InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9)",pKa1,9.85,25,Titrant,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.82,,Conditions not stated,O5,Uncertain,G33,,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, +serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.9,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, +serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,8.89,20,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, +serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.1,30,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, +serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.55,40,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, +serjeant2633,Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,9.34,50,I=0.005,E3bg,Approximate,L34,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Thymine,serjeant,,A,, +serjeant2634,Cc1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",pKa1,9.68,25,Titrant (CH3) NOH,E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2635,O=C1C(=NO)CCC1=NO,"InChI=1S/C5H6N2O3/c8-5-3(6-9)1-2-4(5)7-10/h9-10H,1-2H2",pKa1,7.95,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"cyclopentanone, 2,5-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2636,O=c1[nH]cc(CO)c(=O)[nH]1,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)",pKa1,9.4,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2637,Cn1c(O)cc(=O)[nH]c1=O,"InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2,9H,1H3,(H,6,8,10)",pKa1,4.2,,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2637,Cn1c(O)cc(=O)[nH]c1=O,"InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2,9H,1H3,(H,6,8,10)",pKa2,12.8,,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2638,Cc1c(O)[nH]c(=O)[nH]c1=O,"InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H3,6,7,8,9,10)",pKa1,4.4,25,,E3bg,Approximate,M80,Thermodynamic quantities are also given,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2639,NC(=O)Nc1[nH]cnc1C(=O)O,"InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)",pKaH1,2,,Conditions not stated,O5,Uncertain,R1,,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2639,NC(=O)Nc1[nH]cnc1C(=O)O,"InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)",pKa1,4.9,,Conditions not stated,O5,Uncertain,R1,,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2639,NC(=O)Nc1[nH]cnc1C(=O)O,"InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12)",pKa2,12.2,,Conditions not stated,O5,Uncertain,R1,,,"4-Imidazolecarboxylic acid, 5-ureido-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2640,NC(C(=O)O)c1cc(=O)[nH]o1,"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)",pKaH1,2,,Conditions not stated,O2,Uncertain,T2,,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ibotenic acid,serjeant,,AH,, +serjeant2640,NC(C(=O)O)c1cc(=O)[nH]o1,"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)",pKa1,5.1,,Conditions not stated,O2,Uncertain,T2,,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ibotenic acid,serjeant,,A,, +serjeant2640,NC(C(=O)O)c1cc(=O)[nH]o1,"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)",pKa2,8.2,,Conditions not stated,O2,Uncertain,T2,,,"acetic acid, 2-amino-2-(2,3-dihydro-3-oxo-5-isoxazolyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ibotenic acid,serjeant,,A,, +serjeant2641,Cn1ccc(=S)[nH]c1=S,"InChI=1S/C5H6N2S2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",pKa1,7.47,20,C=0.0005,O5,Approximate,B130,,,"pyrimidine-2,4(1H,3H)-dithione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiouracil, 1-methyl",serjeant,,A,, +serjeant2642,CNc1cc[nH]c(=O)n1,"InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKaH1,4.4,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Cytosine, N-methyl",serjeant,,AH,, +serjeant2642,CNc1cc[nH]c(=O)n1,"InChI=1S/C5H7N3O/c1-6-4-2-3-7-5(9)8-4/h2-3H,1H3,(H2,6,7,8,9)",pKa1,12.7,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Cytosine, N-methyl",serjeant,,A,, +serjeant2643,Cc1o[nH]c(=O)c1C,"InChI=1S/C5H7NO2/c1-3-4(2)8-6-5(3)7/h1-2H3,(H,6,7)",pKa1,6.1,20,,E3bg,Uncertain,B110,,,"isoxazol-3(2H)-one, 4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.422,25,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.342,5,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.36,10,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.379,15,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.4,20,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.446,30,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.471,35,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.498,40,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2644,CC(C)(C#N)C(=O)O,"InChI=1S/C5H7NO2/c1-5(2,3-6)4(7)8/h1-2H3,(H,7,8)",pKa1,2.525,45,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"propanoic acid, 2-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2645,CN1CC(=O)CC1=O,"InChI=1S/C5H7NO2/c1-6-3-4(7)2-5(6)8/h2-3H2,1H3",pKa1,7.05,,Conditions not stated,O5,Uncertain,M109,,,"pyrrolidine-2,4-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2646,CC1NC(=O)CC1=O,"InChI=1S/C5H7NO2/c1-3-4(7)2-5(8)6-3/h3H,2H2,1H3,(H,6,8)",pKa1,6.42,,Conditions not stated,O5,Uncertain,M109,,,"pyrrolidine-2,4-dione, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2647,Nc1nc(=O)[nH]cc1CO,"InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)",pKaH1,4.32,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Cytosine, 5-hydroxymethyl",serjeant,,AH,, +serjeant2647,Nc1nc(=O)[nH]cc1CO,"InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)",pKa1,13,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Cytosine, 5-hydroxymethyl",serjeant,,A,, +serjeant2648,Cn1ccc(NO)nc1=O,"InChI=1S/C5H7N3O2/c1-8-3-2-4(7-10)6-5(8)9/h2-3,10H,1H3,(H,6,7,9)",pKaH1,2.9,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2648,Cn1ccc(NO)nc1=O,"InChI=1S/C5H7N3O2/c1-8-3-2-4(7-10)6-5(8)9/h2-3,10H,1H3,(H,6,7,9)",pKa1,10.4,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2649,Cc1c[nH]c(=O)nc1NO,"InChI=1S/C5H7N3O2/c1-3-2-6-5(9)7-4(3)8-10/h2,10H,1H3,(H2,6,7,8,9)",pKa1,2.8,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2650,Cc1nn(C)c(=O)[nH]c1=O,"InChI=1S/C5H7N3O2/c1-3-4(9)6-5(10)8(2)7-3/h1-2H3,(H,6,9,10)",pKa1,7.49,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2651,Cc1n[nH]c(=O)n(C)c1=O,"InChI=1S/C5H7N3O2/c1-3-4(9)8(2)5(10)7-6-3/h1-2H3,(H,7,10)",pKa1,10.1,25,Titrant (CH3)4NOH,E3bg,Uncertain,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2652,CCn1ncc(=O)[nH]c1=O,"InChI=1S/C5H7N3O2/c1-2-8-5(10)7-4(9)3-6-8/h3H,2H2,1H3,(H,7,9,10)",pKa1,7.07,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2653,CCn1c(=O)cn[nH]c1=O,"InChI=1S/C5H7N3O2/c1-2-8-4(9)3-6-7-5(8)10/h3H,2H2,1H3,(H,7,10)",pKa1,9.59,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 4-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2654,CCc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C5H7N3O2/c1-2-3-4(9)6-5(10)8-7-3/h2H2,1H3,(H2,6,8,9,10)",pKa1,7.47,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2655,NC(=O)NNc1cc[nH]c(=O)n1,"InChI=1S/C5H7N5O2/c6-4(11)10-9-3-1-2-7-5(12)8-3/h1-2H,(H3,6,10,11)(H2,7,8,9,12)",pKa1,3.2,,Conditions not stated,O5,Uncertain,J8,,,"pyrimidin-2(1H)-one, 4-semicarbazido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2656,CC1(C)OC(=O)NC1=O,"InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)",pKa1,6.2,,Conditions not stated,O5,Uncertain,B189,,,"oxazolidine-2,4-dione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2657,CC(=O)C(=NO)C(C)=O,"InChI=1S/C5H7NO3/c1-3(7)5(6-9)4(2)8/h9H,1-2H3",pKa1,7.5,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2,4-Pentanedione, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2657,CC(=O)C(=NO)C(C)=O,"InChI=1S/C5H7NO3/c1-3(7)5(6-9)4(2)8/h9H,1-2H3",pKa1,7.38,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2,4-Pentanedione, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2658,O=C1CCCC(=O)N1O,"InChI=1S/C5H7NO3/c7-4-2-1-3-5(8)6(4)9/h9H,1-3H2",pKa1,7.6,,Conditions not stated,E3bg,Uncertain,A50,,,"2,6-Piperidinedione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2659,Cc1c(O)nc(O)n1C(N)=O,"InChI=1S/C5H7N3O3/c1-2-3(9)7-5(11)8(2)4(6)10/h9H,1H3,(H2,6,10)(H,7,11)",pKa1,7,not_stated,I=0.1,O5,Uncertain,S110,,,"1-Imidazolecarboxamide, 2,4-dihydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2660,O=c1nc(NO)c(CO)c[nH]1,"InChI=1S/C5H7N3O3/c9-2-3-1-6-5(10)7-4(3)8-11/h1,9,11H,2H2,(H2,6,7,8,10)",pKa1,2.2,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2661,CC(C#N)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H7N3O4/c1-4(3-6)2-5(7(9)10)8(11)12/h4-5H,2H2,1H3",pKa1,3.27,20,,O5,Approximate,T58a,,,"butanenitrile, 2-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2662,NC(=O)n1c(O)nc(O)c1CO,"InChI=1S/C5H7N3O4/c6-4(11)8-2(1-9)3(10)7-5(8)12/h9-10H,1H2,(H2,6,11)(H,7,12)",pKa1,6.9,not_stated,I=0.1,O5,Uncertain,S110,,,"1-Imidazolecarboxamide, 2,4-dihydroxy-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2663,N#CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H7N3O4/c6-4-2-1-3-5(7(9)10)8(11)12/h5H,1-3H2",pKa1,4.34,20,,O5,Approximate,T58a,,,"pentanenitrile, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2664,Cc1nn(C)c(N)nc1=O,"InChI=1S/C5H8N4O/c1-3-4(10)7-5(6)9(2)8-3/h1-2H3,(H2,6,7,10)",pKa1,1.9,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(2H)-one, 3-amino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2665,CNc1nc(=O)c(C)n[nH]1,"InChI=1S/C5H8N4O/c1-3-4(10)7-5(6-2)9-8-3/h1-2H3,(H2,6,7,9,10)",pKa1,2.07,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(2H)-one, 6-methyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2666,Cc1nnc(N)n(C)c1=O,"InChI=1S/C5H8N4O/c1-3-4(10)9(2)5(6)8-7-3/h1-2H3,(H2,6,8)",pKa1,4.52,25,,O5,Approximate,P70,,,"1,2,4-Triazin-5(4H)-one, 3-amino-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2667,O/N=C1/CCC/C1=N/O,"InChI=1S/C5H8N2O2/c8-6-4-2-1-3-5(4)7-9/h8-9H,1-3H2/b6-4-,7-5-",pKa1,10.1,20,I=0.2(NaNO3),E,,M46,,,"1,2-Cyclopentanedione dioxime","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, +serjeant2668,CC1(CCC(=O)O)N=N1,"InChI=1S/C5H8N2O2/c1-5(6-7-5)3-2-4(8)9/h2-3H2,1H3,(H,8,9)",pKa1,4.4,25,,E3bg,Uncertain,C57,,,"propanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Pentanoic acid, 4,4-(NN')azo",serjeant,,A,, +serjeant2669,CN1CCC(=O)NC1=O,"InChI=1S/C5H8N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H2,1H3,(H,6,8,9)",pKa1,11.9,,Conditions not stated,O5,Uncertain,J6,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2670,CC1CNC(=O)NC1=O,"InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)",pKa1,11.87,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2671,CC1CC(=O)NC(=O)N1,"InChI=1S/C5H8N2O2/c1-3-2-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)",pKa1,11.7,,Conditions not stated,O5,Uncertain,J6,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2671,CC1CC(=O)NC(=O)N1,"InChI=1S/C5H8N2O2/c1-3-2-4(8)7-5(9)6-3/h3H,2H2,1H3,(H2,6,7,8,9)",pKa1,11.6,,Conditions not stated,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2672,CONC1NC(=O)Nc2nn[nH]c21,"InChI=1S/C5H8N6O2/c1-13-10-4-2-3(9-11-8-2)6-5(12)7-4/h4,10H,1H3,(H3,6,7,8,9,11,12)",pKaH1,1.45,20,,O5,Approximate,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2672,CONC1NC(=O)Nc2nn[nH]c21,"InChI=1S/C5H8N6O2/c1-13-10-4-2-3(9-11-8-2)6-5(12)7-4/h4,10H,1H3,(H3,6,7,8,9,11,12)",pKa1,6.48,20,,O5,Approximate,A35,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-5(4H)-one, 6,7-dihydro-7-methoxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2673,C=CCSCC(=O)O,"InChI=1S/C5H8O2S/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)",pKa1,3.683,25,"C=0.001, I=0.10(KNO2),concentration constant",E3bg,Approximate,P40,,,"acetic acid, allylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2674,CCSC(=S)SCC(=O)O,"InChI=1S/C5H8O2S3/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,2.91,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3,5-Dithiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2674,CCSC(=S)SCC(=O)O,"InChI=1S/C5H8O2S3/c1-2-9-5(8)10-3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,2.97,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3,5-Dithiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2675,CCOC(=S)SCC(=O)O,"InChI=1S/C5H8O3S2/c1-2-8-5(9)10-3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.09,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"5-Oxa-3-thiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2675,CCOC(=S)SCC(=O)O,"InChI=1S/C5H8O3S2/c1-2-8-5(9)10-3-4(6)7/h2-3H2,1H3,(H,6,7)",pKa1,3.07,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"5-Oxa-3-thiaheptanoic acid, 4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2676,CC=CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O4/c1-2-3-4-5(6(8)9)7(10)11/h2-3,5H,4H2,1H3",pKa1,5.26,20,,O5,Approximate,T58a,,,"2-pentene, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2677,O=C(O)CCSCC(=O)O,"InChI=1S/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,3.64,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,3-Thiahexanedioic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2677,O=C(O)CCSCC(=O)O,"InChI=1S/C5H8O4S/c6-4(7)1-2-10-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.7,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,3-Thiahexanedioic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2678,CC(SCC(=O)O)C(=O)O,"InChI=1S/C5H8O4S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa1,3.38,25,"C<0.001 +Microconstants are calculated from data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant2678,CC(SCC(=O)O)C(=O)O,"InChI=1S/C5H8O4S/c1-3(5(8)9)10-2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)",pKa2,4.45,25,"C<0.001 +Microconstants are calculated from data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,3.37,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.19,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,3.27,,I=0.3,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa1,3.3,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.08,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2679,O=C(O)CSCSCC(=O)O,"InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)",pKa2,4.04,,I=0.1,,,C11,,,"3,5-Dithiaheptanedioic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.86,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.71,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.65,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.55,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.4,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2680,CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O5/c1-4(8)2-3-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pK(CH),4.73,20,C=0.00005,O5,Approximate,T58a,,,"2-Pentanone, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2681,CC(=O)OCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-4(8)13-3-2-5(6(9)10)7(11)12/h5H,2-3H2,1H3",pKa1,4.19,20,,O5,Approximate,T58a,,,"3,3-Dinitropropyl acetate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2682,COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3",pKa1,4.43,20,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,T58a,,,"Methyl 4,4-dinitrobutanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2682,COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3",pKa1,4.34,25,"I=0.05 (phthalate buffers), mixed constant",O5,Approximate,S77,,,"Methyl 4,4-dinitrobutanoate","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2683,CC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-5(6(10)11,7(12)13)3-2-4(8)9/h2-3H2,1H3,(H,8,9)",pKa1,3.98,25,C=0.01,E3bg,Uncertain,F5,,,"4,4-dinitro- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2684,CC(=O)C(O)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N2O6/c1-3(8)4(9)2-5(6(10)11)7(12)13/h4-5,9H,2H2,1H3",pKa1,3.98,20,,O5,Approximate,T58a,,,"2-Pentanone, 3-hydroxy-5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2686,CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N4O8/c1-2-5(8(14)15,9(16)17)3-4(6(10)11)7(12)13/h4H,2-3H2,1H3",pKa1,1.47,20,,O5,Approximate,T58a,,,"pentane, 1,1,3,3-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2687,CC(CCC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N4O8/c1-5(8(14)15,9(16)17)3-2-4(6(10)11)7(12)13/h4H,2-3H2,1H3",pKa1,3.72,20,,O5,Approximate,T58a,,,"pentane, 1,1,4,4-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2688,COCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H8N4O9/c1-18-3-5(8(14)15,9(16)17)2-4(6(10)11)7(12)13/h4H,2-3H2,1H3",pKa1,1.45,20,,O5,Approximate,T58a,,,"butane, 1-methoxy-2,2,4,4-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2689,CC1(C)NC(=S)NC1=S,"InChI=1S/C5H8N2S2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)",pKa1,7.6,,Mixed constant,O5,Uncertain,E3,,,"imidazolidine-2,4-dithione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2690,CCC(=NO)C(C)=O,"InChI=1S/C5H9NO2/c1-3-5(6-8)4(2)7/h8H,3H2,1-2H3",pKa1,9.38,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Pentanone, 3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2691,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKaH1,1.8,20,"C=0.002, I=0.1(KCl)",E3bg,Uncertain,G16,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Proline,serjeant,,AH,, +serjeant2691,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.63,20,"C=0.002, I=0.1(KCl)",E3bg,Approximate,G16,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Proline,serjeant,,A,20 (assumed), +serjeant2691,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.46,17,C=0.02,E3bg,Approximate,P28,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Proline,serjeant,,A,, +serjeant2691,O=C(O)[C@@H]1CCCN1,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",pKa1,10.83,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,2-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Proline,serjeant,,A,, +serjeant2692,CC(Cl)CCC(=O)O,"InChI=1S/C5H9ClO2/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)",pKa1,4.4,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2693,NCC(=O)CCC(=O)O,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)",pKaH1,4.05,22,,E3bg,Uncertain,L7,,,"pentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2693,NCC(=O)CCC(=O)O,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)",pKa1,8.9,22,,E3bg,Uncertain,L7,,,"pentanoic acid, 5-amino-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2694,O=C(O)C1CC(O)CN1,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)",pKa2,9.7,17,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"2-Pyrrolidinecarboxylic acid, 4-hydroxy-",['manual_inconsistent'],1,L-Hydroxyproline,serjeant,,A,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.146,20,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,10.088,20,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.12,20,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S40,, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,9.65,20,"I=0.1 (KCl), concentration constant",E3bg,Approximate,S40,, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,9.57,25,"I=0.1 (KCl), concentration constant",E3bg,Approximate,N11,, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.138,10,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.142,20,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.15,30,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKaH1,2.154,40,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,AH,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,10.474,10,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,10.287,20,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,9.92,30,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, +serjeant2695,CN(CC(=O)O)CC(=O)O,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,9.763,40,"I=0.1 (KCl), concentration constant +Other values in V10, S36 and S45",E1,Reliable,O3,Thermodynamic quantities are derived from the results, Other values in V10 S36 and S45,"3-Azapentanedioic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-methyl",serjeant,,A,, +serjeant2696,CN(C)C(=O)OCC(=O)O,"InChI=1S/C5H9NO4/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.01,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Oxa-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.23,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,N41,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, +serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.46,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,N41,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, +serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.06,20,I=0.2,E3bg,Approximate,F7,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,AH,, +serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.26,20,I=0.2,E3bg,Approximate,F7,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, +serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa1,4.35,20,"C=0.025, mixed constants",E3d,Uncertain,H17,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, +serjeant2697,N[C@@H](CCC(=O)O)C(=O)O,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",pKa2,9.85,20,"C=0.025, mixed constants",E3d,Uncertain,H17,,,"pentanedioic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamic acid,serjeant,,A,, +serjeant2699,CC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-4(9)6-3-2-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pKa1,4.28,20,,O5,Approximate,T58a,,,"acetamide, N-(3,3-dinitropropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.3,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.41,20,C=0.00005,O5,Approximate,T58a,,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.41,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.33,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.23,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2700,CNC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c1-6-4(9)2-3-5(7(10)11)8(12)13/h5H,2-3H2,1H3,(H,6,9)",pK(CH),4.15,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"butanamide, N-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant2701,CC(CC([N+](=O)[O-])[N+](=O)[O-])C(N)=O,"InChI=1S/C5H9N3O5/c1-3(5(6)9)2-4(7(10)11)8(12)13/h3-4H,2H2,1H3,(H2,6,9)",pKa1,5.24,20,,O5,Approximate,T58a,,,"butanamide, 2-methyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2702,NC(=O)CCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O5/c6-4(9)2-1-3-5(7(10)11)8(12)13/h5H,1-3H2,(H2,6,9)",pKa1,4.75,20,,O5,Approximate,T58a,,,"pentanamide, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2703,CC(CCC([N+](=O)[O-])[N+](=O)[O-])=NO,"InChI=1S/C5H9N3O5/c1-4(6-9)2-3-5(7(10)11)8(12)13/h5,9H,2-3H2,1H3",pKa1,4.46,20,,O5,Approximate,T58a,,,"2-Pentanone oxime, 5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2705,CNC(=O)NCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N4O5/c1-6-5(10)7-3-2-4(8(11)12)9(13)14/h4H,2-3H2,1H3,(H2,6,7,10)",pKa1,4.23,20,,O5,Approximate,T58a,,,"methyl, N-(3,3-dinitropropyl) carbamate-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2706,CCC(CC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H9N3O6/c1-2-4(6(9)10)3-5(7(11)12)8(13)14/h4-5H,2-3H2,1H3",pKa1,2.96,20,,O5,Approximate,T58a,,,"pentane, 1,1,3-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2707,S=C(S)N1CCCC1,"InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)",pKa1,3.29,25,Decomposition observed during titration,E3bg,Uncertain,L2,,,Pyrrolidine-1-carbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2708,S=C(S)N1CCSCC1,"InChI=1S/C5H9NS3/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)",pKa1,7.11,15,From pH and conductivity measurements on Na-salt,,,D25,,,Thia-4-azacyclohexane-4-carbodithioid-acid,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,Thiamorpholine-4-carbodithioic acid,serjeant,,A,, +serjeant2708,S=C(S)N1CCSCC1,"InChI=1S/C5H9NS3/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)",pKa1,6.33,25,From pH and conductivity measurements on Na-salt,,,D25,,,Thia-4-azacyclohexane-4-carbodithioid-acid,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,Thiamorpholine-4-carbodithioic acid,serjeant,,A,, +serjeant2708,S=C(S)N1CCSCC1,"InChI=1S/C5H9NS3/c7-5(8)6-1-3-9-4-2-6/h1-4H2,(H,7,8)",pKa1,7.74,40,From pH and conductivity measurements on Na-salt,,,D25,,,Thia-4-azacyclohexane-4-carbodithioid-acid,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,Thiamorpholine-4-carbodithioic acid,serjeant,,A,, +serjeant2709,CCCCOC(=S)S,"InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)",pKa1,3.03,0,Extrapolated to zero time,E3d,,G5,,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, butyl",serjeant,,A,, +serjeant2709,CCCCOC(=S)S,"InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)",pKa1,3.28,,Extrapolated to zero time,,,H27,,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, butyl",serjeant,,A,, +serjeant2709,CCCCOC(=S)S,"InChI=1S/C5H10OS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H,7,8)",pKa1,1.72,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, butyl",serjeant,,A,, +serjeant2710,CCC(C)OC(=S)S,"InChI=1S/C5H10OS2/c1-3-4(2)6-5(7)8/h4H,3H2,1-2H3,(H,7,8)",pKa1,1.82,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, sec-butoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, sec-butyl",serjeant,,A,, +serjeant2711,CC(C)COC(=S)S,"InChI=1S/C5H10OS2/c1-4(2)3-6-5(7)8/h4H,3H2,1-2H3,(H,7,8)",pKa1,1.66,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, isobutoxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, isobutyl",serjeant,,A,, +serjeant2712,CCOC(=O)CCS,"InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3",pKa1,9.49,25,1% ethanol,E3bg,Uncertain,K57,,,Ethyl 3-mercaptopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant2713,CCCSCC(=O)O,"InChI=1S/C5H10O2S/c1-2-3-8-4-5(6)7/h2-4H2,1H3,(H,6,7)",pKa1,3.729,25,"C=.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, propylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2714,CC(NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)",pKaH1,3.21,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,Glycyl-DI-alanine,serjeant,,AH,, +serjeant2714,CC(NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)",pKa1,8.21,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,Glycyl-DI-alanine,serjeant,,A,, +serjeant2714,CC(NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)",pKaH1,3.22,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,Glycyl-DI-alanine,serjeant,,AH,, +serjeant2714,CC(NC(=O)CN)C(=O)O,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)",pKa1,8.24,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-methyl 4-oxo-","['chemaxon_name1', 'manual_only_one']",2,Glycyl-DI-alanine,serjeant,,A,, +serjeant2715,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKaH1,3.23,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-5-methyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Alanylglycine,serjeant,,AH,, +serjeant2715,C[C@H](N)C(=O)NCC(=O)O,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",pKa1,8.15,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-5-methyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Alanylglycine,serjeant,,A,, +serjeant2716,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKaH1,2.17,,Conditions not stated,,Uncertain,T1a,,,"pentanoic acid, 2,5-diamino-5-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamine,serjeant,,AH,, +serjeant2716,NC(=O)CC[C@H](N)C(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",pKa1,9.13,,Conditions not stated,,Uncertain,T1a,,,"pentanoic acid, 2,5-diamino-5-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glutamine,serjeant,,A,, +serjeant2717,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKaH1,3.81,,Conditions not stated,,Uncertain,T1a,,,"4,5-diamino-5-oxo- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2717,NC(=O)C(N)CCC(=O)O,"InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)",pKa1,7.88,,Conditions not stated,,Uncertain,T1a,,,"4,5-diamino-5-oxo- Pentanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2718,CC(C)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3",pKa1,5.4,20,,O5,Approximate,T58a,,,"butane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2718,CC(C)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3",pKa1,5.4,not_stated,,E3bg,Uncertain,N36,,,"butane, 3-methyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.45,20,,O5,Approximate,T58a,,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.54,5,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.39,20,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.2,40,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2719,CCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H10N2O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3",pKa1,5.04,60,"C=0.005-0.015, mixed constant",O5,Approximate,N38,Thermodynamic quantities are derived from the results,,"pentane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2720,O=S1(=O)CCCCS(=O)(=O)C1,"InChI=1S/C5H10O4S2/c6-10(7)3-1-2-4-11(8,9)5-10/h1-5H2",pKa1,11.75,25,,,Uncertain,C76,,,"1,3-Dithiacycloheptane-1,1,3,3-tetroxide","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2721,O=C(O)CCCCS(=O)(=O)O,"InChI=1S/C5H10O5S/c6-5(7)3-1-2-4-11(8,9)10/h1-4H2,(H,6,7)(H,8,9,10)",pKa2(COOH),5.04,25,"I=0.007-0.04, mixed constant",E3bg,Approximate,B58,,,"pentanoic acid, 5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2722,S=C(S)N1CCNCC1,"InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)",pKa1,7.97,15,From pH and conductivity measurements on Na-salt,,,P86,,,1-Piperazinecarbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2722,S=C(S)N1CCNCC1,"InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)",pKa1,7.63,25,From pH and conductivity measurements on Na-salt,,,P86,,,1-Piperazinecarbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2722,S=C(S)N1CCNCC1,"InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)",pKa1,7.85,40,From pH and conductivity measurements on Na-salt,,,P86,,,1-Piperazinecarbodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2723,CCC(CC)=NO,"InChI=1S/C5H11NO/c1-3-5(4-2)6-7/h7H,3-4H2,1-2H3",pKa1,12.6,25,,KIN,Uncertain,K28,,,3-Pentanone oxime,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.24,20,"C=0.002, I=0.1(KCl)",E3bg,Uncertain,G16,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,AH,, +serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.65,20,"C=0.002, I=0.1(KCl)",E3bg,Approximate,G16,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,A,20 (assumed), +serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKaH1,2.35,25,"C=0.002, I=0.1(KCl)",ROT,Approximate,R12,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,AH,, +serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.62,25,"C=0.002, I=0.1(KCl)",ROT,Approximate,R12,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,A,, +serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.59,19.5,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,A,, +serjeant2724,CC(C)[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",pKa1,9.44,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"butanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Valine,serjeant,,A,, +serjeant2725,CC(CCN)C(=O)O,"InChI=1S/C5H11NO2/c1-4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",pKaH1,4.17,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-methyl-",['manual_inconsistent'],1,,serjeant,,AH,, +serjeant2725,CC(CCN)C(=O)O,"InChI=1S/C5H11NO2/c1-4(2-3-6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",pKa1,10.45,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-methyl-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2726,CCCCC(=O)NO,"InChI=1S/C5H11NO2/c1-2-3-4-5(7)6-8/h8H,2-4H2,1H3,(H,6,7)",pKa1,9.37,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,Pentanohydroxamic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2727,CCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa2,9.87,20,"C=0.001, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Norvaline,serjeant,,A,, +serjeant2728,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.26,10,"I=0.5(KNO3), concentration constant",E3bg,Approximate,C50,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Valeric acid 5-amino,serjeant,,AH,, +serjeant2728,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKaH1,4.25,40,"I=0.5(KNO3), concentration constant",E3bg,Approximate,C50,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Valeric acid 5-amino,serjeant,,AH,, +serjeant2728,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.71,25,I=0.5(NaCl),E3bg,Uncertain,S109,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Valeric acid 5-amino,serjeant,,A,, +serjeant2728,NCCCCC(=O)O,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",pKa1,10.66,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"pentanoic acid, 5-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Valeric acid 5-amino,serjeant,,A,, +serjeant2729,C[S+](C)CCC(=O)O,"InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1",pKa1,3.35,,Conditions not stated,E3bg,Uncertain,K34,,,"propanoic acid, 3-dimethylsulfonio-",['manual_inconsistent'],1,Dimethylpropiothetin,serjeant,,A,, +serjeant2730,CCCCC[PH](=O)O,"InChI=1S/C5H13O2P/c1-2-3-4-5-8(6)7/h8H,2-5H2,1H3,(H,6,7)",pKa1,2.73,25,"C=0.01, mixed constant",E3bg,Uncertain,K50,,,1-oxide-Phosphacyclohexan-1-ol-,"['chemaxon_nickname1', 'manual_only_one']",2,Pentamethylenephosphinic acid,serjeant,,A,, +serjeant2732,O=C[C@H](O)[C@H](O)[C@H](O)C(O)OP(=O)(O)O,"InChI=1S/C5H11O9P/c6-1-2(7)3(8)4(9)5(10)14-15(11,12)13/h1-5,7-10H,(H2,11,12,13)/t2-,3-,4-,5?/m0/s1",pKa3,13.05,25,,CAL,Uncertain,I34,Thermodynamic quantities also given,,D-Ribos-5-yl dihydrogen phosphate,['manual_inconsistent'],1,Ribose-5-phosphoric acid,serjeant,,A,, +serjeant2733,CCCCNC(=S)S,"InChI=1S/C5H11NS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H2,6,7,8)",pKa1,2.9,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, butylamino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,"Dithiocarbamic acid, N-butyl",serjeant,,A,, +serjeant2733,CCCCNC(=S)S,"InChI=1S/C5H11NS2/c1-2-3-4-6-5(7)8/h2-4H2,1H3,(H2,6,7,8)",pKa1,2.75,21,Compound unstable in acid solution,E,Uncertain,T66,,,"methanedithioic acid, butylamino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,"Dithiocarbamic acid, N-butyl",serjeant,,A,21 (assumed), +serjeant2735,CC(=NO)C(C)(C)N,"InChI=1S/C5H12N2O/c1-4(7-8)5(2,3)6/h8H,6H2,1-3H3",pKa1,9.09,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2736,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa1,8.98,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,C63,,,"pentanoic acid, 2,5-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ornithine,serjeant,,A,, +serjeant2736,NCCC[C@H](N)C(=O)O,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",pKa2,10.73,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,C63,,,"pentanoic acid, 2,5-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ornithine,serjeant,,A,, +serjeant2737,CC(C(=O)NO)N(C)C,"InChI=1S/C5H12N2O2/c1-4(7(2)3)5(8)6-9/h4,9H,1-3H3,(H,6,8)",pKa1,6.8,25,"C=0.02, I=0.1 (KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2738,CN(C)CCC(=O)NO,"InChI=1S/C5H12N2O2/c1-7(2)4-3-5(8)6-9/h9H,3-4H2,1-2H3,(H,6,8)",pKa1,7.85,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 3-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2739,NC(CCCNO)C(=O)O,"InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)",pKa2,5.6,25,,E3bg,Uncertain,R40,,,"pentanoic acid, 2-amino-5-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2739,NC(CCCNO)C(=O)O,"InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)",pKa3,9.4,25,,E3bg,Uncertain,R40,,,"pentanoic acid, 2-amino-5-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2740,O=S(=O)(O)CCSCC(S)CS,"InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)",pKa2,8.8,,,E3b,,P67,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2740,O=S(=O)(O)CCSCC(S)CS,"InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)",pKa3,12.03,,,E3b,,P67,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2740,O=S(=O)(O)CCSCC(S)CS,"InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)",pKa2,8.8,,,,,P66,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2740,O=S(=O)(O)CCSCC(S)CS,"InChI=1S/C5H12O3S4/c6-12(7,8)2-1-11-4-5(10)3-9/h5,9-10H,1-4H2,(H,6,7,8)",pKa3,11.14,,,,,P66,,,"3-Thiahexanesulfonic acid, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2741,C[N+](C)(C)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C5H12N3O4/c1-8(2,3)4-5(6(9)10)7(11)12/h5H,4H2,1-3H3/q+1",pKa1,-1.87,20,Aqueous HClO4 Ho value,O6,Uncertain,T58a,,,"N,N,N-Trimethyl-N-(2,2-dinitroethyl)ammonium cation",['manual_no_smiles'],1,,serjeant,,A,,HClO4 +serjeant2742,O=S(=O)(O)CCOCC(S)CS,"InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)",pKa2,8.82,,,,,P66,,,"3-Oxahexanesulfonic acid,5,6-dimercapto-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2742,O=S(=O)(O)CCOCC(S)CS,"InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)",pKa3,11.48,,,,,P66,,,"3-Oxahexanesulfonic acid,5,6-dimercapto-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2742,O=S(=O)(O)CCOCC(S)CS,"InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)",pKa2,8.91,,,E3b,,P56,,,"3-Oxahexanesulfonic acid,5,6-dimercapto-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2742,O=S(=O)(O)CCOCC(S)CS,"InChI=1S/C5H12O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h5,10-11H,1-4H2,(H,6,7,8)",pKa3,11.35,,,E3b,,P56,,,"3-Oxahexanesulfonic acid,5,6-dimercapto-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2743,O=S(=O)(O)CCS(=O)(=O)CC(S)CS,"InChI=1S/C5H12O5S4/c6-13(7,4-5(12)3-11)1-2-14(8,9)10/h5,11-12H,1-4H2,(H,8,9,10)",pKa2,8.83,,,,,"E3b, P67",,,"3-Thiahexanesulfonic acid, 3,3-dioxide, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2743,O=S(=O)(O)CCS(=O)(=O)CC(S)CS,"InChI=1S/C5H12O5S4/c6-13(7,4-5(12)3-11)1-2-14(8,9)10/h5,11-12H,1-4H2,(H,8,9,10)",pKa3,10.85,,,,,"E3b, P67",,,"3-Thiahexanesulfonic acid, 3,3-dioxide, 5,6-dimercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2744,CCC(C)(S)CN,"InChI=1S/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3",pKaH1,8.19,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2744,CCC(C)(S)CN,"InChI=1S/C5H13NS/c1-3-5(2,7)4-6/h7H,3-4,6H2,1-2H3",pKa1,10.94,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Butanethiol, 1-amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2745,CCCC(S)CN,"InChI=1S/C5H13NS/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3",pKaH1,8.32,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Pentanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2745,CCCC(S)CN,"InChI=1S/C5H13NS/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3",pKa1,11.05,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Pentanethiol, 1-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2746,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,2.72,25,mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-vinyl-",['manual_no_smiles'],1,"Barenecarboxylic acid, vinyl",serjeant,,A,, +serjeant2747,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,2.33,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-methoxymethyl-",['manual_no_smiles'],1,Barenecarboxylic acid methoxymethyl,serjeant,,A,, +serjeant2748,O=C1N=C(O)C(Cl)=CC1(Cl)Cl,"InChI=1S/C5H2Cl3NO2/c6-2-1-5(7,8)4(11)9-3(2)10/h1H,(H,9,10,11)",pKa1,6.53,20,"C=10-4, I=0.013",O5,Approximate,S100,,,"2-Pyridinone, 3,3,5-trichloro-2,3-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glutaconimide, α,α,γ-trichloro",serjeant,,A,, +serjeant2749,O=C1N=C(O)C(Br)=CC1(Br)Br,"InChI=1S/C5H2Br3NO2/c6-2-1-5(7,8)4(11)9-3(2)10/h1H,(H,9,10,11)",pKa1,6.78,20,"C=0.0001, I=0.01",,Approximate,S100,,,"2-Pyridinone, 3,3,5-tribromo-2,3-dihydro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Glutaconimide α,α,γ-tribromo",serjeant,,A,, +serjeant2750,O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1,"InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)",pKa1,7.35,,,O5,Uncertain,G33,,,"pyrimidine-2,4(1H,3H)-dione, 5-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2751,O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1,"InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)",pKa1,5.7,,,O5,Uncertain,G20,,,"pyrimidine-2,4(1H,3H)-dione, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2751,O=c1cc(C(F)(F)F)[nH]c(=O)[nH]1,"InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)",pKa2,13,,,O5,Uncertain,G20,,,"pyrimidine-2,4(1H,3H)-dione, 6-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2752,O=C(O)c1ccc(Cl)s1,"InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.41,25,"C=0.005, mixed constant",,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2752,O=C(O)c1ccc(Cl)s1,"InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.22,25,"C=0.005, mixed constant",E3bg,Approximate,B188,Value in mixed solvent is also given,,"2-Thiophenecarboxylic acid, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2753,O=C(O)c1ccc(Cl)[se]1,"InChI=1S/C5H3ClO2Se/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.3,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2754,O=C(O)c1cc(Br)cs1,"InChI=1S/C5H3BrO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)",pKa1,3.11,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2755,O=C(O)c1ccc(Br)s1,"InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.3,25,"C=0.005, mixed constant",,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2755,O=C(O)c1ccc(Br)s1,"InChI=1S/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.19,25,"C=0.005, mixed constant",E3bg,Approximate,B188,Value in mixed solvent is also given,,"2-Thiophenecarboxylic acid, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2756,O=C(O)c1cc(Br)c[se]1,"InChI=1S/C5H3BrO2Se/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)",pKa1,3.14,25,,,,S99,,,"2-Selenofurancarboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2757,O=C(O)c1ccc(Br)[se]1,"InChI=1S/C5H3BrO2Se/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)",pKa1,3.27,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2758,O=C(O)c1cc([N+](=O)[O-])cs1,"InChI=1S/C5H3NO4S/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)",pKa1,2.86,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2758,O=C(O)c1cc([N+](=O)[O-])cs1,"InChI=1S/C5H3NO4S/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)",pKa1,2.81,25,C=0.01,,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2759,O=C(O)c1ccc([N+](=O)[O-])s1,"InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)",pKa1,2.68,25,,,Uncertain,I3,,,"2-Thiophenecarboxylic acid, 5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2760,O=C(O)c1cc([N+](=O)[O-])c[se]1,"InChI=1S/C5H3NO4Se/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2H,(H,7,8)",pKa1,2.74,25,,,,S99,,,"2-Selenofurancarboxylic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2761,O=C(O)c1ccc([N+](=O)[O-])[se]1,"InChI=1S/C5H3NO4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)",pKa1,2.63,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,"InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)",pKaH1,2.38,25,"I=0.1 [(CH3)4NBr], mixed constants",E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,"InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)",pKa1,7.33,25,"I=0.1 [(CH3)4NBr], mixed constants",E3bg,Approximate,T63,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,"InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)",pKaH1,2.21,,Conditions not stated,E3bg,Uncertain,C81,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2762,O=C(O)c1[nH]c(=O)[nH]c(=O)c1Br,"InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)",pKa1,7.59,,Conditions not stated,E3bg,Uncertain,C81,,,"4-Pyrimidinecarboxylic acid, 5-bromo-1,2,3,6-tetrahydro-2,6-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2764,O=c1[nH]c(=S)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)",pKa1,6.2,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2764,O=c1[nH]c(=S)c2[nH]cnc2[nH]1,"InChI=1S/C5H4N4OS/c10-5-8-3-2(4(11)9-5)6-1-7-3/h1H,(H3,6,7,8,9,10,11)",pKa2,11.4,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2765,O=C(O)c1cc(Cl)c[nH]1,"InChI=1S/C5H4ClNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)",pKa1,4.07,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2766,O=C(O)c1ccc(Cl)[nH]1,"InChI=1S/C5H4ClNO2/c6-4-2-1-3(7-4)5(8)9/h1-2,7H,(H,8,9)",pKa1,4.32,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2767,O=C(O)c1cc(Br)c[nH]1,"InChI=1S/C5H4BrNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)",pKa1,4.06,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2768,O=C(O)c1ccc(Br)[nH]1,"InChI=1S/C5H4BrNO2/c6-4-2-1-3(7-4)5(8)9/h1-2,7H,(H,8,9)",pKa1,4.17,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2769,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKaH1,-1.95,,C=0.00005,O5,Uncertain,J18,,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2769,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKa1,4.67,not_stated,C=0.024,E3bg,Uncertain,J18,,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2769,On1ccccc1=S,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",pKa1,4.6,25,"I=0.005, concentration constant",E3bg,Uncertain,S127,,,"pyridine-2(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2770,On1ccc(=S)cc1,"InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H",pKaH1,1.53,not_stated,C=6.8x10-5,O5,Uncertain,J18,,,"pyridine-4(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2770,On1ccc(=S)cc1,"InChI=1S/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,7H",pKa1,3.82,not_stated,C=0.021,E3bg,Uncertain,J18,,,"pyridine-4(1H)-thione, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2771b,ON=Cc1cccs1,"InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H",pKa1,10.76,25,"C=5x10-5, I=0.1",O5,Approximate,T6,,,2-Thiophenecarbaldehyde oxime,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2772,Cn1nnc2[nH]c(=S)[nH]c(=O)c21,"InChI=1S/C5H5N5OS/c1-10-2-3(8-9-10)6-5(12)7-4(2)11/h1H3,(H2,6,7,11,12)",pKa1,6.73,20,C=0.00004,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5,6-dihydro-1-methyl-5-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2773,O=C(NO)c1cccs1,"InChI=1S/C5H5NO2S/c7-5(6-8)4-2-1-3-9-4/h1-3,8H,(H,6,7)",pKa1,7.77,not_stated,Mixed constant,E3d,Uncertain,M84,,,2-Thiophenecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2774,Cn1cc(Br)c(=O)[nH]c1=O,"InChI=1S/C5H5BrN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)",pKa1,8.3,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-22, +serjeant2775,Cn1c(=O)[nH]cc(Br)c1=O,"InChI=1S/C5H5BrN2O2/c1-8-4(9)3(6)2-7-5(8)10/h2H,1H3,(H,7,10)",pKa1,8.3,20,"I=0.05-0.1, mixed constant",O5,Uncertain,B64,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-22, +serjeant2776,Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,8.29,25,C=0.001,E3bg,Approximate,J17,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2776,Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",pKa1,7.8,25,"C=0.0001, mixed constant +Values (V.uncert.) are given at other temperatures",O5,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2777,Cc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",pKa1,7.94,25,"C=0.0001, mixed constant +Values (V.uncert.) are given at other temperatures",O5,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2778,CSc1cc(=O)nc[nH]1,"InChI=1S/C5H6N2OS/c1-9-5-2-4(8)6-3-7-5/h2-3H,1H3,(H,6,7,8)",pKa1,8.52,20,C=0.005,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2780,O=P(O)(O)Oc1cccnc1,"InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)",pKa1,3.86,25,I=0.1(KNO3),E3bg,Approximate,M118,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2780,O=P(O)(O)Oc1cccnc1,"InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)",pKa2,5.64,25,I=0.1(KNO3),E3bg,Approximate,M118,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2780,O=P(O)(O)Oc1cccnc1,"InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)",pKa1,3.85,,I=0.1(KNO3),,,M113,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2780,O=P(O)(O)Oc1cccnc1,"InChI=1S/C5H6NO4P/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H2,7,8,9)",pKa2,5.62,,I=0.1(KNO3),,,M113,,,Pyridin-3-yl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2781,CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H6N2O4S/c1-12(10,11)4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)",pKa1,4.68,25,"Titrant (CH3), NOH4",E3bg,Approximate,J16,,,"pyrimidine-2,4(1H,3H)-dione, 6-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2781,CS(=O)(=O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C5H6N2O4S/c1-12(10,11)4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)",pKa1,4.73,25,C=0.005,E3bg,Approximate,G45,,,"pyrimidine-2,4(1H,3H)-dione, 6-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2782,O=[N+]([O-])C(CCCC(Cl)(Cl)Cl)[N+](=O)[O-],"InChI=1S/C5H7Cl3N2O4/c6-5(7,8)3-1-2-4(9(11)12)10(13)14/h4H,1-3H2",pKa1,4.79,20,,O5,Approximate,T58a,,,"pentane, 1,1,1-trichloro-5,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2783,CC1(C)NC(=S)NC1=O,"InChI=1S/C5H8N2OS/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)",pKa1,8.71,18,I=0.01,O5,Uncertain,E4,,,"imidazolidin-4-one, 5,5-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+3, +serjeant2784,CC(CCC(=O)O)(N(F)F)N(F)F,"InChI=1S/C5H8F4N2O2/c1-5(10(6)7,11(8)9)3-2-4(12)13/h2-3H2,1H3,(H,12,13)",pKa1,4.01,25,mixed constant,E3bg,Approximate,B37,,,"pentanoic acid, 4,4-bis(difluoramino)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2785,CC(CCC([N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F,"InChI=1S/C5H8F4N4O4/c1-5(12(6)7,13(8)9)3-2-4(10(14)15)11(16)17/h4H,2-3H2,1H3",pKa1,3.87,25,mixed constant,O5,Approximate,B37,,,"pentane, 2,2-bis(difluoramino)-5,5-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,5.65,15,From pH measurements on different concentrations of Na-salt,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,, +serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,5.19,25,From pH measurements on different concentrations of Na-salt,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,, +serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,4.73,40,From pH measurements on different concentrations of Na-salt,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,, +serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,5.45,15,From pH and conductivity measurements on Na-salt solutions,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,,Na-salt +serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,5.16,25,From pH and conductivity measurements on Na-salt solutions,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,,Na-salt +serjeant2786,S=C(S)N1CCOCC1,"InChI=1S/C5H9NOS2/c8-5(9)6-1-3-7-4-2-6/h1-4H2,(H,8,9)",pKa1,4.65,40,From pH and conductivity measurements on Na-salt solutions,,,D24,,,1-Oxa-4-azacyclohexane-4-carbodithioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Morpholine-4-carbodithioic-acid,serjeant,,A,,Na-salt +serjeant2787,CN(C)C(=S)SCC(=O)O,"InChI=1S/C5H9NO2S2/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.32,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2787,CN(C)C(=S)SCC(=O)O,"InChI=1S/C5H9NO2S2/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.38,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2788,CSC(=S)N(C)CC(=O)O,"InChI=1S/C5H9NO2S2/c1-6(3-4(7)8)5(9)10-2/h3H2,1-2H3,(H,7,8)",pKa1,2.93,25,"I=0.1(NaClO4), concentration constant",E3bg,Uncertain,J9,,,"5-Thia-3-azahexanoic acid, 3-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2788,CSC(=S)N(C)CC(=O)O,"InChI=1S/C5H9NO2S2/c1-6(3-4(7)8)5(9)10-2/h3H2,1-2H3,(H,7,8)",pKa1,3.04,25,"I=0.1(NaClO4), concentration constant",O2,Uncertain,J9,,,"5-Thia-3-azahexanoic acid, 3-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2789,CN(C)C(=S)OCC(=O)O,"InChI=1S/C5H9NO3S/c1-6(2)5(10)9-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,2.87,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Oxa-5-azahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2790,CC(=O)N[C@@H](CS)C(=O)O,"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1",pK(SH),9.52,30,"C=0.005, I=0.3(KCl)",E3bg,Approximate,F42,,,"propanoic acid, 2-acetylamino-3-mercapto-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Cysteine, N-acetyl",serjeant,,other,, +serjeant2791,CN(C)C(=O)SCC(=O)O,"InChI=1S/C5H9NO3S/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.49,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2791,CN(C)C(=O)SCC(=O)O,"InChI=1S/C5H9NO3S/c1-6(2)5(9)10-3-4(7)8/h3H2,1-2H3,(H,7,8)",pKa1,3.55,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3-Thia-5-azahexanoic acid, 5-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant2791b,CN(C)CC(O)C(F)(F)F,"InChI=1S/C5H10F3NO/c1-9(2)3-4(10)5(6,7)8/h4,10H,3H2,1-2H3",pKa1,12.56,,Conditions not stated,E3bg,Uncertain,R26,,,"2-Propanol, 1-dimethylamino-3,3,3-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2791c,CN(C)C(=S)NCC(=O)O,"InChI=1S/C5H10N2O2S/c1-7(2)5(10)6-3-4(8)9/h3H2,1-2H3,(H,6,10)(H,8,9)",pKa1,3.71,25,"I=0.1(NaClO4), concentration constant",O2,Approximate,J9,,,"3,5-Diazahexanoic acid, 5-methyl-4-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa2,5.8,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,O4,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, +serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa3,10.64,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,O4,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, +serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKaH1,2,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,AH,, +serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa1,2.25,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, +serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa2,5.57,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, +serjeant2792,O=C(O)CN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",pKa3,10.76,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S36,,,"3-Azapentanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-phosphonomethyl",serjeant,,A,, +serjeant2793,CNC(=S)OC(C)C,"InChI=1S/C5H11NOS/c1-4(2)7-5(8)6-3/h4H,1-3H3,(H,6,8)",pK(NH),11.56,20,C=0.01,E,,L61,,,O-Isopropyl methylaminomethanethioate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"O-Isopropyl thiocarbamate, N-methyl",serjeant,,other,, +serjeant2794,CC(C)(S)C(N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)",pKa2,8.03,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"butanoic acid, 2-amino-3-mercapto-3-methyl-",['manual_inconsistent'],1,Penicillamine,serjeant,,A,, +serjeant2794,CC(C)(S)C(N)C(=O)O,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)",pKa3,10.68,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,P33,,,"butanoic acid, 2-amino-3-mercapto-3-methyl-",['manual_inconsistent'],1,Penicillamine,serjeant,,A,, +serjeant2795,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.17,20,"I=0.15(NaClO4), concentration constants",E3bg,Approximate,H23,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Methionine,serjeant,,AH,, +serjeant2795,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.2,20,"I=0.15(NaClO4), concentration constants",E3bg,Approximate,H23,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Methionine,serjeant,,A,, +serjeant2795,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKaH1,2.2,,"I=0.15(NaClO4), concentration constants",,Uncertain,K34,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Methionine,serjeant,,AH,, +serjeant2795,CSCC[C@H](N)C(=O)O,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",pKa1,9.2,,pk1 was determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pK unit,E3bg/O5,Uncertain,K34,,,"butanoic acid, 2-amino-4-methylthio-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Methionine,serjeant,,A,,D2O +serjeant2798,CSCCC(N)C(=O)NO,"InChI=1S/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)",pKa1,6.6,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,2-amino-4-methylthio- Butanohydroxamic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), +serjeant2799,NCCSSCC(N)C(=O)O,"InChI=1S/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)",pKa2,8.28,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaheptanoic, acid, 2,7-diamino-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2799,NCCSSCC(N)C(=O)O,"InChI=1S/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)",pKa3,9.3,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaheptanoic, acid, 2,7-diamino-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2800,CCCCOP(C)(=S)S,"InChI=1S/C5H13OPS2/c1-3-4-5-6-7(2,8)9/h3-5H2,1-2H3,(H,8,9)",pKa1,1.73,20,C=0.005 in 7% ethanol,E3bg,Very uncertain,K6,,,O-Butyl hydrogen methylphosphonodithioate,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol +serjeant2801,C[N+](C)(C)CC(=O)NO.[Br-],"InChI=1S/C5H12N2O2.BrH/c1-7(2,3)4-5(8)6-9;/h4H2,1-3H3,(H-,6,8,9);1H",pKa1,6.7,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, 2-trimethylammonio-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), +serjeant2802,CCCCOP(C)(O)=S,"InChI=1S/C5H13O2PS/c1-3-4-5-7-8(2,6)9/h3-5H2,1-2H3,(H,6,9)",pKa1,1.95,20,"C=0.005 in 7% ethanol, 88% thione tautomer",E3bg,Very uncertain,K6,,,O-Butyl O-hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol +serjeant2803,CCCP(O)(=S)OCC,"InChI=1S/C5H13O2PS/c1-3-5-8(6,9)7-4-2/h3-5H2,1-2H3,(H,6,9)",pKa1,2,20,"C=0.005 in ethanol, 88% thione tautomer",E3bg,Very uncertain,K6,,,O-Ethyl O-hydrogen propylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, ethanol +serjeant2804,CC(C)COP(C)(O)=S,"InChI=1S/C5H13O2PS/c1-5(2)4-7-8(3,6)9/h5H,4H2,1-3H3,(H,6,9)",pKa1,1.81,20,C=0.005 in 7% ethanol 84% thione tautomer,E3bg,Very uncertain,K6,,,O-Isobutyl O-hydrogen methylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol +serjeant2805,CCCSP(=O)(O)CC,"InChI=1S/C5H13O2PS/c1-3-5-9-8(6,7)4-2/h3-5H2,1-2H3,(H,6,7)",pKa1,2.13,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Propyl hydrogen thylphosphonothioate,['manual_no_smiles'],1,,serjeant,,A,, +serjeant2806,CCN(CC)CP(=O)(O)O,"InChI=1S/C5H14NO3P/c1-3-6(4-2)5-10(7,8)9/h3-5H2,1-2H3,(H2,7,8,9)",pKa5,5.79,25,"I=1(KNO3), concentration constants",E3bg,Uncertain,C18,,,"methylphosphonic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2806,CCN(CC)CP(=O)(O)O,"InChI=1S/C5H14NO3P/c1-3-6(4-2)5-10(7,8)9/h3-5H2,1-2H3,(H2,7,8,9)",pKa6,12.32,25,"I=1(KNO3), concentration constants",E3bg,Uncertain,C18,,,"methylphosphonic acid, diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2808,O=P(O)(O)CN(CCO)CCO,"InChI=1S/C5H14NO5P/c7-3-1-6(2-4-8)5-12(9,10)11/h7-8H,1-5H2,(H2,9,10,11)",pKa1,4.98,20,I=0.1(NaClO4),E,,K12,,,"2-Azabutylphosphonic acid, 4-hydroxy-2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Methylphosphonic acid, N,N-bis (2-hydroxyethyl) amino-",serjeant,,A,, +serjeant2808,O=P(O)(O)CN(CCO)CCO,"InChI=1S/C5H14NO5P/c7-3-1-6(2-4-8)5-12(9,10)11/h7-8H,1-5H2,(H2,9,10,11)",pKa2,9.46,20,I=0.1(NaClO4),E,,K12,,,"2-Azabutylphosphonic acid, 4-hydroxy-2-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Methylphosphonic acid, N,N-bis (2-hydroxyethyl) amino-",serjeant,,A,, +serjeant2809,CCOP(=O)(NS(C)(=O)=O)OCC,"InChI=1S/C5H14NO5PS/c1-4-10-12(7,11-5-2)6-13(3,8)9/h4-5H2,1-3H3,(H,6,7)",pKa1,2.36,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O-Diethylphosphoramidate, N-mesyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol +serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa1,5.06,25,"I=0.1(NaClO4), mixed constant",E3bg,Uncertain,B14,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, +serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa1,4.1,30,Obtained from the points of discontinuity in the linear relations observed when the concentration - dependent reduction potential,E,Uncertain,P84,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, +serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa2,4.5,30,Obtained from the points of discontinuity in the linear relations observed when the concentration - dependent reduction potential,E,Uncertain,P84,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, +serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa1,4.25,not_stated,"C=0.00005, I=0.1(KCl)",O5,Uncertain,P14,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, +serjeant2810,O=c1c(O)c(O)c(=O)c(=O)c1=O,InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8H,pKa2,4.72,not_stated,"C=0.00005, I=0.1(KCl)",O5,Uncertain,P14,," Measured constants include hydration equilibria. Values for anhydrous acid cannot be measured. Anhydrous values possibly pK1<2, pk2<4.7","5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Rhodizonic acid,serjeant,,A,, +serjeant2811,CC#CC#CC(=O)O,"InChI=1S/C6H4O2/c1-2-3-4-5-6(7)8/h1H3,(H,7,8)",pKa1,1.94,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Hexadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2812,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa1,2.81,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2812,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa2,5.22,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2812,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa1,2.73,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2812,O=C1C=C(O)C(=O)C=C1O,"InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H",pKa2,5.18,25,"I=1.5(HCl-NaCl), concentration constants",O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2813,O=C(O)c1ccc(=O)oc1,"InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)",pKa1,3.26,25,,C2,Approximate,S10,,,"2H-Pyran-5-carboxylic acid, 2-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2814,O=C(O)c1cc(=O)cco1,"InChI=1S/C6H4O4/c7-4-1-2-10-5(3-4)6(8)9/h1-3H,(H,8,9)",pKa1,1.5,25,,C2,Approximate,S10,,,"4H-Pyran-2-carboxylic acid, 4-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2815,O=C(O)c1ccoc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,2.45,,Conditions not stated,E3bg,Uncertain,O1,,,"2,3-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2815,O=C(O)c1ccoc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,7.25,,Conditions not stated,E3bg,Uncertain,O1,,,"2,3-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2816,O=C(O)c1coc(C(=O)O)c1,"InChI=1S/C6H4O5/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)(H,9,10)",pKa1,2.63,,Conditions not stated,E3bg,Uncertain,O1,,,"2,4-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2816,O=C(O)c1coc(C(=O)O)c1,"InChI=1S/C6H4O5/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)(H,9,10)",pKa2,3.77,,Conditions not stated,E3bg,Uncertain,O1,,,"2,4-Furandicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2817,O=C(O)c1ccc(C(=O)O)o1,"InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,2.6,,Conditions not stated,E3bg,Uncertain,O1,,,"1,5-Furandicarboxylic acid",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2817,O=C(O)c1ccc(C(=O)O)o1,"InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,3.55,,Conditions not stated,E3bg,Uncertain,O1,,,"1,5-Furandicarboxylic acid",['manual_no_smiles'],1,,serjeant,,A,, +serjeant2818,O=C(O)c1cocc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,2.51,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2818,O=C(O)c1cocc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,7.43,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2818,O=C(O)c1cocc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,1.44,25,C=0.005-0.09,E3bg,Approximate,M11,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2818,O=C(O)c1cocc1C(=O)O,"InChI=1S/C6H4O5/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,7.84,25,C=0.005-0.09,E3bg,Approximate,M11,,,"3,4-Furandicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2819,O=C(O)c1occc(=O)c1O,"InChI=1S/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)",pKa1,7.67,25,I=0.14,E3bg,Approximate,T60,,,"4H-Pyran-2-carboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2820,O=C(O)c1cc(=O)c(O)co1,"InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)",pKa2,7.29,,"I=0.5(NaCl), mixed constant",E3bg and O5,Approximate,C46,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Comenic acid,serjeant,,A,, +serjeant2820,O=C(O)c1cc(=O)c(O)co1,"InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)",pKa1(CO),-2.34,25,"In aq.H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Comenic acid,serjeant,,A,,aq.H2SO4 +serjeant2820,O=C(O)c1cc(=O)c(O)co1,"InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)",pKa2,7.75,25,I=0.01-0.5(NaCl),E3bg,Approximate,C47,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Comenic acid,serjeant,,A,25 (assumed), +serjeant2820,O=C(O)c1cc(=O)c(O)co1,"InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)",pKa2,7.68,25,Mixed constant,E3bg,Uncertain,E9,,,"4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",6,Comenic acid,serjeant,,A,room temp, +serjeant2821,O=C1C(O)=C(O)C(=O)C(O)=C1O,"InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H",pKa1,4.8,30,"Method as for No.2810, Ref.P84",E,Uncertain,P84,,,"1,4-Benzoquinone, 2,3,5,6-tetrahydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2821,O=C1C(O)=C(O)C(=O)C(O)=C1O,"InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H",pKa2,6.8,30,"Method as for No.2810, Ref.P84",E,Uncertain,P84,,,"1,4-Benzoquinone, 2,3,5,6-tetrahydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2822,N#Cc1cc2[nH]nnc2nc1N,"InChI=1S/C6H4N6/c7-2-3-1-4-6(9-5(3)8)11-12-10-4/h1H,(H3,8,9,10,11,12)",pKaH1,-0.06,20,C=0.000055,O6,Uncertain,A34,,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carbonitrile, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2822,N#Cc1cc2[nH]nnc2nc1N,"InChI=1S/C6H4N6/c7-2-3-1-4-6(9-5(3)8)11-12-10-4/h1H,(H3,8,9,10,11,12)",pKa1,6.53,20,C=0.000055,O5,Approximate,A34,,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carbonitrile, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2823,N#CC1C=CC=C1,"InChI=1S/C6H5N/c7-5-6-3-1-2-4-6/h1-4,6H",pKa1,9.78,,Conditions not stated,O5,Uncertain,W10a,,,"2,4-Cyclopentadiene-1-carbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2824,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKa2,8.37,20,I=0.4 (KCl),E & O5,,L62,,,1H-Benzotriazole,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2824,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",pKa2,8.11,20,I=0.4 (KCl),E & O5,,L62,,,1H-Benzotriazole,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.994,25,"m=0.0004-0.0008, I=0.01-0.05",O5a,Reliable,F12,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.02,25,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.97,25,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.9,30,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.78,40,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.66,50,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.55,60,"m=0.04-0.23, I=0.04-0.21",E1a,Approximate,B78,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.86,25,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.98,25,C=0.004-0.04,CAL,Approximate,F8,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.78,25,I=0.1(KCl),E3bg,Approximate,E20,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.8,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.98,25,C=0.0002,O5,Approximate,M19,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.78,25,"I=0.1, mixed constant",O5,Approximate,M19,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.04,20,C=0.01,E3bg,Approximate,D31,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.79,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,D31,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.85,,"I=0.027(NaClO4), mixed constant",E3bg,Approximate,M5,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10,25,"I=0.027(NaClO4), mixed constant",O5,Uncertain,W12,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.62,25,"I=0.027(NaClO4), mixed constant",O5,Uncertain,W12,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pK(excited),3.62,,pk of electronically excited singlet state calculated assuming pk=9.99 in ground state,FLU/05,Very uncertain,B25,, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.334,5,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.248,10,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.167,15,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,10.091,20,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.952,30,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.853,38,"C=0.00004, I=0.1",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.92,20,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.8,30,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.74,35,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.69,40,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.64,45,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.59,50,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.54,55,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2825,Oc1ccccc1,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,9.49,60,I=0.1 mixed constant,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results, Other values in A11 B96 H32 H33 H51 K40 M128 and W32,Phenol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.34,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,~12.6,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,30 (assumed), +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.37,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,13.7,20,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,B31,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,20 (assumed), +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.43,20,"I=0.1-0.15(NaClO4), mixed constants",E3bg,Approximate,P30,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,~13,20,Dianion oxidizes readily in air,O5,Uncertain,P30,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,20 (assumed), +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.45,25,Dianion oxidizes readily in air,"E3bg, R3d",Approximate,T38,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,12.8,25,Dianion oxidizes readily in air,"E3bg, R3d",Uncertain,T38,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,25 (assumed), +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.229,25,"C=0.02, I=1.0(KNO3), concentration constants",E3bg,Approximate,T69,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa2,13.05,25,"C=0.02, I=1.0(KNO3), concentration constants",E3bg,Uncertain,T69,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,25 (assumed), +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.3,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, +serjeant2826,Oc1ccccc1O,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",pKa1,9.23,31.5,"I=0.2 (KCl), mixed constant",E3bg,Approximate,S33,, Other values in A1 B29 C44 H15 L37 M59 M70 M112 P63 and S128,"1,2-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Catechol,serjeant,,A,, +serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa1,9.2,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,, +serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa2,11.27,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,, +serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa1,9.3,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,20-25, +serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa2,11.06,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,20-25, +serjeant2827,Oc1cccc(O)c1,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",pKa1,9.32,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"1,3-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Resorcinol,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,10.01,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.66,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.91,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.56,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.91,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.56,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.97,13.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.49,13.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.91,18.7,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.44,19.6,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.85,25,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa2,11.39,25.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2828,Oc1ccc(O)cc1,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",pKa1,9.82,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"1,4-Benzenediol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hydroquinone,serjeant,,A,, +serjeant2829b,C(\C=C\C#CC)(=O)O,"InChI=1S/C6H6O2/c1-2-3-4-5-6(7)8/h4-5H,1H3,(H,7,8)/b5-4+",pKa1,4.2,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Hexen-4-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2830,CC=CC#CC(=O)O,"InChI=1S/C6H6O2/c1-2-3-4-5-6(7)8/h2-3H,1H3,(H,7,8)",pKa1,2.67,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,4-Hexen-2-ynoic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2831,C=CC#CCC(=O)O,"InChI=1S/C6H6O2/c1-2-3-4-5-6(7)8/h2H,1,5H2,(H,7,8)",pKa1,3.39,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,5-Hexen-3-ynoic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa1,9.28,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, +serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa2,11.34,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, +serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa1,9.05,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, +serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa2,11.19,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, +serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa3,~14,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, +serjeant2832,Oc1cccc(O)c1O,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",pKa1,9.12,31.5,"I=0.2(KCl), mixed constant",E3bg,Approximate,S33,,,"1,2,3-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyrogallol,serjeant,,A,, +serjeant2833,Oc1ccc(O)c(O)c1,"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H",pKa1,9.08,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,4-Benzenetriol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2833,Oc1ccc(O)c(O)c1,"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H",pKa2,11.82,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2,4-Benzenetriol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2834,Oc1cc(O)cc(O)c1,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",pKa1,7.97,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3,5-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phloroglucinol,serjeant,,A,, +serjeant2834,Oc1cc(O)cc(O)c1,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",pKa2,9.23,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3,5-Benzenetriol","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phloroglucinol,serjeant,,A,, +serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKaH1,-0.71,25,"in aq. H2SO4, Ho scale",O6,Uncertain,B41,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,H2SO4 +serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKa1,8.36,5,"I=0.5(NaCl), concentration constant",E3bg & O5,Approximate,B41,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKaH1,-0.71,25,"in aq. H2SO4, Ho scale",O6,Uncertain,C47,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,H2SO4 +serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKa1,8.66,25,I=0.01-0.5(NaCl),"E3bg, R4",Approximate,C47,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2835,Cc1occc(=O)c1O,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",pKa1,7.88,25,I=0.01-0.5(NaCl),E3bg,Approximate,M7,," Variation with I: I = {0.03, 0.25, 0.53, 1.03}, pKa = {7.83, 7.77, 7.73, 7.81}","4H-Pyran-4-one, 3-hydroxy-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2837,O=C(O)C1=C(C(=O)O)CC1,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa1,1.12,25,C=0.05-0.09,E3bg,Approximate,M11,,,"1-Cyclobutene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2837,O=C(O)C1=C(C(=O)O)CC1,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4(3)6(9)10/h1-2H2,(H,7,8)(H,9,10)",pKa2,7.63,25,C=0.05-0.09,E3bg,Approximate,M11,,,"1-Cyclobutene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2839,O=c1c(O)cocc1CO,"InChI=1S/C6H6O4/c7-1-4-2-10-3-5(8)6(4)9/h2-3,7-8H,1H2",pKa1,7.75,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"4H-pyran-4-one, 3-hydroxy-5-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-25, +serjeant2840,Oc1c(O)c(O)c(O)c(O)c1O,InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H,pKa1,9,30,Obtained from the points of discontinuity in the linear relation observed when the concentration dependent reduction potential is plotted against pH,E,Uncertain,P84,,,Benzenehexol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2841a,O=C1C[C@@H]([C@@H](O1)C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4+/m0/s1",pKa1,2.26,28,C=0.034,E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,,A,, +serjeant2841a,O=C1C[C@@H]([C@@H](O1)C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4+/m0/s1",pKa2,4.5,28,C=0.034,E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,,A,, +serjeant2841b,O=C1C[C@H]([C@@H](O1)C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4-/m1/s1",pKa1,2.13,28,"C=0.037, mixed constants",E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,,A,28 (assumed), +serjeant2841b,O=C1C[C@H]([C@@H](O1)C(=O)O)C(=O)O,"InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)/t2-,4-/m1/s1",pKa2,3.95,28,"C=0.037, mixed constants",E3bg,Approximate,G8,,,"oxolane-2,3-dicarboxylic acid, 5-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Tetrahydrofuran-2,3-dicarboxylic acid, 5-oxo",serjeant,,A,28 (assumed), +serjeant2842,Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,6.615,25,m=0.0001,O5a,Reliable,D28,, Other values in K57 and K58,Benzenethiol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiophenol,serjeant,,A,, +serjeant2842,Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,6.62,23,m=0.0001,O5,Approximate,D9,, Other values in K57 and K58,Benzenethiol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiophenol,serjeant,,A,, +serjeant2842,Sc1ccccc1,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",pKa1,6.43,35,I=1.0,O5,Approximate,M81,, Other values in K57 and K58,Benzenethiol,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiophenol,serjeant,,A,, +serjeant2843,O=C(O)C12CC(C1)C2,"InChI=1S/C6H8O2/c7-5(8)6-1-4(2-6)3-6/h4H,1-3H2,(H,7,8)",pKa1,4.09,25,C=0.01,E3dg,Approximate,W28,,,Bicyclo[1.1.1]pentane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2844,CC1=C(O)C(C)C1=O,"InChI=1S/C6H8O2/c1-3-5(7)4(2)6(3)8/h3,7H,1-2H3",pKa1,2.8,not_stated,C=0.1,E3bg,Uncertain,W44,,,"2-Cyclobutenone, 3-hydroxy-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2845,O=C1CCCCC1=O,InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2,pKa1,10.3,20,40% enol form,E3bh,Approximate,S52,,,"1,2-Cyclohexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2846,O=C1CCCC(=O)C1,InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2,pKa1,5.25,25,,E3bh,Approximate,S47,,,"1,3-Cyclohexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2847,O=CC1CCCC1=O,"InChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h4-5H,1-3H2",pKa1,5.83,20,C=0.01,E3bg,Uncertain,S42,,,"cyclopentanecarbaldehyde, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2848,CC1CC=C(O)C1=O,"InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h3-4,7H,2H2,1H3",pKa1,9.6,20,100% enol,E3bh,Approximate,S52,,,"2-Cyclopentenone, 2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2849a,C[C@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6-/m0/s1",pKa1,3.67,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2849a,C[C@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6-/m0/s1",pKa2,6.47,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2849b,C[C@@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6+/m0/s1",pKa1,3.93,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2849b,C[C@@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c1-6(5(9)10)2-3(6)4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)/t3-,6+/m0/s1",pKa2,5.3,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2850b,C(\C=C\C=CC)(=O)O,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2?,5-4+",pKa1(trans-trans),4.51,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Hexadienoic acid",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2850a,C(\C=C/C=CC)(=O)O,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2?,5-4-",pKa1(cis-cis),4.49,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Hexadienoic acid",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2851,C#CCCCC(=O)O,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)",pKa1,4.59,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,5-Hexynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2852,O=C1CCC(C(=O)O)C1,"InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)",pKa1,4.25,20,C=0.001-0.002,E3bg,Approximate,I4,,,"cyclopentanecarboxylic acid, 3-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2853,CCC1=C(O)COC1=O,"InChI=1S/C6H8O3/c1-2-4-5(7)3-9-6(4)8/h7H,2-3H2,1H3",pKa1,4.15,25,Conditions not stated,C,Reliable,B49,,,"furan-2(5H)-one, 3-ethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Tetronic acid, 3-ethyl",serjeant,,A,, +serjeant2853,CCC1=C(O)COC1=O,"InChI=1S/C6H8O3/c1-2-4-5(7)3-9-6(4)8/h7H,2-3H2,1H3",pKa1,4,,Conditions not stated,,Uncertain,C45,,,"furan-2(5H)-one, 3-ethyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Tetronic acid, 3-ethyl",serjeant,,A,, +serjeant2854,CC1=C(O)C(C)OC1=O,"InChI=1S/C6H8O3/c1-3-5(7)4(2)9-6(3)8/h4,7H,1-2H3",pKa1,4,,Conditions not stated,,Uncertain,C45,,,"furan-2(5H)-one, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2856a,[C@@H]1([C@H](CC1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa1,4.16,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2856a,[C@@H]1([C@H](CC1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa2,6.23,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2856b,[C@@H]1([C@@H](CC1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1",pKa1,3.94,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2856b,[C@@H]1([C@@H](CC1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1",pKa2,5.55,25,C=0.005,E3bg,Approximate,B85,,,"1,2-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2857a,[C@H]1(C[C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa1,4.08,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2857a,[C@H]1(C[C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa2,5.12,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2857b,[C@H]1(C[C@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-",pKa1,4.11,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2857b,[C@H]1(C[C@H](C1)C(=O)O)C(=O)O,"InChI=1S/C6H8O4/c7-5(8)3-1-4(2-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-",pKa2,5.15,25,C=0.005,E3bg,Approximate,B85,,,"1,3-Cyclobutanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2858b,C(C)OC(=O)/C=C/C(=O)O,"InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+",pKa1(H2O trans),3.396,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2858b,C(C)OC(=O)/C=C/C(=O)O,"InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+",pKa1(D2O trans),3.847,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O +serjeant2858a,C(C)OC(=O)\C=C/C(=O)O,"InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-",pKa1(H2O cis),3.077,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2858a,C(C)OC(=O)\C=C/C(=O)O,"InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-",pKa1(D2O cis),3.532,25,"molality scale, I=0.02-0.1","E1a, R4",Reliable,D2,,,"propenoic acid, 3-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O +serjeant2859,CC(=O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H8O5/c1-3(7)4(6(10)11)2-5(8)9/h4H,2H2,1H3,(H,8,9)(H,10,11)",pKa1,2.86,25,"I=0.1, concentration constants",E3ag,Approximate,P20,,,"butanedioic acid, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2859,CC(=O)C(CC(=O)O)C(=O)O,"InChI=1S/C6H8O5/c1-3(7)4(6(10)11)2-5(8)9/h4H,2H2,1H3,(H,8,9)(H,10,11)",pKa2,4.57,25,"I=0.1, concentration constants",E3ag,Approximate,P20,,,"butanedioic acid, 2-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2860,CC(C)(C(=O)O)C(=O)C(=O)O,"InChI=1S/C6H8O5/c1-6(2,5(10)11)3(7)4(8)9/h1-2H3,(H,8,9)(H,10,11)",pKa1,1.77,25,,"E3bg, R3d",Approximate,G12,,,"butanedioic acid, 2,2-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2860,CC(C)(C(=O)O)C(=O)C(=O)O,"InChI=1S/C6H8O5/c1-6(2,5(10)11)3(7)4(8)9/h1-2H3,(H,8,9)(H,10,11)",pKa2,4.62,25,,"E3bg, R3d",Approximate,G12,,,"butanedioic acid, 2,2-dimethyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,4.49,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,12.72,0.4,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,K25,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,4.04,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,11.34,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,K25,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,4.04,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,11.34,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,3.57,40,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,11.98,40,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa1,4.56,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,,D2O +serjeant2861,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",pKa2,12.22,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K26,,,l-Ascorbic acid,['manual_inconsistent'],1,,serjeant,,A,,D2O +serjeant2862,CC(O)(CC(=O)C(=O)O)C(=O)O,"InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)",pKa1,1.73,25,"I=1.0(NaCl), mixed constants. Determined by titration of mixtures of monomeric pyruvate and dimeric pyruvate of known composition",E3bg,Approximate,T3,,,"pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2862,CC(O)(CC(=O)C(=O)O)C(=O)O,"InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)",pKa2,3.72,25,"I=1.0(NaCl), mixed constants. Determined by titration of mixtures of monomeric pyruvate and dimeric pyruvate of known composition",E3bg,Approximate,T3,,,"pentanedioic acid, 2-hydroxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2863,O=C(O)CC(CC(=O)O)C(=O)O,"InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,3.47,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,C9,,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tricarballylic acid,serjeant,,A,, +serjeant2863,O=C(O)CC(CC(=O)O)C(=O)O,"InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,4.54,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,C9,,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tricarballylic acid,serjeant,,A,, +serjeant2863,O=C(O)CC(CC(=O)O)C(=O)O,"InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,5.89,20,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,C9,,,"1,2,3-Propanetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tricarballylic acid,serjeant,,A,, +serjeant2864,O=C(O)CC(C(=O)O)C(O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",pKa1,3.287,25,,"E3ah, R4",Approximate,H45,,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isocitric acid,serjeant,,A,, +serjeant2864,O=C(O)CC(C(=O)O)C(O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",pKa2,4.714,25,,"E3ah, R4",Approximate,H45,,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isocitric acid,serjeant,,A,, +serjeant2864,O=C(O)CC(C(=O)O)C(O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",pKa3,6.396,25,,"E3ah, R4",Approximate,H45,,,"1,2,3-Propanetricarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isocitric acid,serjeant,,A,, +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,2.96,20,I=0.1(NaClO4),E3bg,Approximate,T41,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,4.38,20,I=0.1(NaClO4),E3bg,Approximate,T41,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,5.68,20,I=0.1(NaClO4),E3bg,Approximate,T41,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,2.63,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R4,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,25 (assumed), +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,4.11,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R4,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,25 (assumed), +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,5.34,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R4,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,25 (assumed), +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,2.87,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,C9,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,4.35,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,C9,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,5.68,20,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,C9,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,, +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa1,3.44,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7",E3bg,Uncertain,L38,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,,D2O +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa2,5.02,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7",E3bg,Uncertain,L38,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,,D2O +serjeant2865,O=C(O)CC(O)(CC(=O)O)C(=O)O,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",pKa3,6.55,25,"C=0.02, I=0.11, concentration constants pH of 0.01M DC1 in 0.1M NaCl taken as, 1.7",E3bg,Uncertain,L38,,,"1,2,3-Propanetricarboxylio acid, 2-hydroxy-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Citric acid,serjeant,,A,,D2O +serjeant2870,O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,pKa1(enol),11.3,25,,KIN,Uncertain,B55,,,Cyclohexanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2870,O=C1CCCCC1,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,pKa1(keto),16.7,25,,KIN,Uncertain,B55,,,Cyclohexanone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1,9.63,5,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",O5,Approximate,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,0.5-1% ethanol. +serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1,9.38,25,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",,,C5,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,0.5-1% ethanol. +serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1,9.28,45,"C=0.0005, 0.5-1% ethanol. Apparent pK for keto-enol - mixture",,,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,0.5-1% ethanol. +serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1(enol),8.49,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1(keto),9.32,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2871,CCC(=O)CC(C)=O,"InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3",pKaH1,9.36,20,C=0.01,E3bg & O5,Approximate,R52,,,"2,4-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2872,CC(=O)CCC(C)=O,"InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3",pKa1,18.7,,,KIN,Uncertain,B47,,,"2,5-Hexanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2873a,C(\C=C/CCC)(=O)O,"InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4-",pKa1,4.63,25,,E3bg,Approximate,M10,,,2-Hexenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2873b,C(\C=C\CCC)(=O)O,"InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+",pKa2,4.75,25,,E3bg,Approximate,M10,,,2-Hexenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.95,15,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.87,25,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.8,35,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.74,45,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,10.7,20,C=0.01,E3bg & O5,Approximate,R52,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1,11.06,20,C=0.008-0.023,E3bg,Uncertain,S42,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1(H2O enol),9.16,25,I=0.2,KIN,Uncertain,D1,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2874,CC(=O)C(C)C(C)=O,"InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3",pKa1(D2O enol),9.82,25,I=0.2,KIN,Uncertain,D1,,,"2,4-Pentanedione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.155,25,"I=0.1(NaClO4), concentration constant",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.97,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,P77,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.041,25,"I=0.1(NaClO4), concentration constant +I=2.00",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.924,25,"I=0.1(NaClO4), concentration constant +I=1.00",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.9,25,"I=0.1(NaClO4), concentration constant +I=0.50",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.928,25,"I=0.1(NaClO4), concentration constant +I=0.20",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,3.967,25,"I=0.1(NaClO4), concentration constant +I=0.10",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.005,25,"I=0.1(NaClO4), concentration constant +I=0.05",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.05,25,"I=0.1(NaClO4), concentration constant +I=0.02",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2875,O=C(O)C1(O)CCCC1,"InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)",pKa1,4.076,25,"I=0.1(NaClO4), concentration constant +I=0.01",E3ag,Approximate,P81,,,"cyclopentanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2876,CCOC(=O)CC(C)=O,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",pKa1,10.64,25.7,,O5,Uncertain,R53,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethyl acetoacetate,serjeant,,A,, +serjeant2876,CCOC(=O)CC(C)=O,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",pKa1,10.68,25,C=0.003,E3bg,Approximate,E1l,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethyl acetoacetate,serjeant,,A,, +serjeant2876,CCOC(=O)CC(C)=O,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",pKa1,10.49,20,C=0.02,E3bg,Uncertain,S42,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethyl acetoacetate,serjeant,,A,, +serjeant2876,CCOC(=O)CC(C)=O,"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3",pKa1,10.7,,C=0.02,KIN,Uncertain,B47,,,Ethyl 3-oxobutanoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Ethyl acetoacetate,serjeant,,A,, +serjeant2877,CC(=O)CCCC(=O)O,"InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)",pKa1,4.8,25,,E3bg,Uncertain,C57,,,"hexanoic acid, 5-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2878,O=C(O)C1CCCCO1,"InChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)",pKa1,3.8,20,,E3bg,Approximate,D55,,,Tetrahydropyran-2-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(DL),3.92,25,C=0.0005-0.0013,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(DL),6,25,C=0.0005-0.0013,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(meso),3.77,25,C=0.0006-0.0015,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(meso),5.36,25,C=0.0006-0.0015,"E3bg, R3d",Approximate,D41,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(DL),3.82,25,m=0.01,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(DL),5.93,25,m=0.01,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(meso),3.67,25,Equation relating pK to temperature is given together with thermodynamic quantities,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2879,CC(C(=O)O)C(C)C(=O)O,"InChI=1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(meso),5.3,25,Equation relating pK to temperature is given together with thermodynamic quantities,"E1ch, R3d",Reliable,P88,,,"butanedioic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.42,20,C=0.005,E3bg/R3a,Approximate,D43,Values in mixed solvents are also given,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.41,20,C=0.005,E3bg/R3a,Approximate,D43,Values in mixed solvents are also given,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.44,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.44,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.28,25,"I=0.1(NaClO4), concentration constant","E3bg, R3c",Uncertain,Y12,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5,25,"I=0.1(NaClO4), concentration constant","E3bg, R3c",Uncertain,Y12,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.42,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,25-30, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.41,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,25-30, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.42,20,"Recalculated from data of J.C. Speakman, J. Chem. Soc., 1940, 855",,Approximate,L59,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.43,20,"Recalculated from data of J.C. Speakman, J. Chem. Soc., 1940, 855",,Approximate,L59,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.44,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2880,O=C(O)CCCCC(=O)O,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,5.45,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Hexanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Adipic acid,serjeant,,A,, +serjeant2881,CC(CCC(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,4.36,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2881,CC(CCC(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,5.37,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2882,CC(CC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,4.35,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2882,CC(CC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,5.44,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2882,CC(CC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,4.27,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2882,CC(CC(=O)O)CC(=O)O,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,5.37,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2883,CCC(C)(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3-6(2,4(7)8)5(9)10/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa1,2.2,20,"C=0.005 +Values are also given in mixed solvents","E3bg, R3d",Uncertain,D44,,,"propanedioic acid, 2-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2883,CCC(C)(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3-6(2,4(7)8)5(9)10/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa2,6.55,20,"C=0.005 +Values are also given in mixed solvents","E3bg, R3d",Approximate,D44,,,"propanedioic acid, 2-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1,2.92,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2,5.88,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1,3.43,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2,6.36,25,C=0.01,E3bg,Approximate,G23,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1,2.94,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2884,CC(C)C(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2,5.88,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2885,CCCC(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,3,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2885,CCCC(C(=O)O)C(=O)O,"InChI=1S/C6H10O4/c1-2-3-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,5.84,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2886,CC(C)(OCC(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa1,3.44,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant2886,CC(C)(OCC(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa2,4.87,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant2887,CC(OC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(meso),3.15,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid",serjeant,,A,25+0.5, +serjeant2887,CC(OC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(meso),5.245,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid",serjeant,,A,25+0.5, +serjeant2887,CC(OC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1(DL),3.09,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid",serjeant,,A,25+0.5, +serjeant2887,CC(OC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2(DL),4.6,25,C<0.001,E3bg,Approximate,S93,,,"3-Oxapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"2,2'-Oxydipropionic acid",serjeant,,A,25+0.5, +serjeant2888,CCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-2-3-6(11,4(7)8)5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa1,2.54,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2888,CCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C6H10O5/c1-2-3-6(11,4(7)8)5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",pKa2,4.64,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2889,O=C(O)COCCOCC(=O)O,"InChI=1S/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.15,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,6-Dioxaoctanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ethylenedioxydiacetic acid,serjeant,,A,, +serjeant2889,O=C(O)COCCOCC(=O)O,"InChI=1S/C6H10O6/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,3.97,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,6-Dioxaoctanedioic acid","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Ethylenedioxydiacetic acid,serjeant,,A,, +serjeant2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",pKa1,3.08,25,"I=1.0(NaNO3), concentration constants",E3bg,Uncertain,B107,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Mucic acid,serjeant,,A,, +serjeant2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",pKa2,3.63,25,"I=1.0(NaNO3), concentration constants",E3bg,Uncertain,B107,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Mucic acid,serjeant,,A,, +serjeant2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",pKa1,3.29,,"I=1.0(NaNO3), concentration constants",E3,,M26,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Mucic acid,serjeant,,A,, +serjeant2890,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",pKa2,4.41,,"I=1.0(NaNO3), concentration constants",E3,,M26,,,Galactosaccharic acid,"['cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Mucic acid,serjeant,,A,, +serjeant2891,O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1",pKa1,3.26,23,"I=0.01-0.03, mixed constants",E3,Uncertain,M21,,,D-Idosaccharic acid,['manual_no_smiles'],1,,serjeant,,A,23+2, +serjeant2891,O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3+,4+/m1/s1",pKa2,4.13,23,"I=0.01-0.03, mixed constants",E3,Uncertain,M21,,,D-Idosaccharic acid,['manual_no_smiles'],1,,serjeant,,A,23+2, +serjeant2893,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",pKa1,3.01,,,E3,,M26,,,D-Saccharic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2893,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",pKa2,3.94,,,E3,,M26,,,D-Saccharic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2896,CCC(C)(C)C(=O)O,"InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)",pKa1,4.93,25,,CAL,Uncertain,C54,,,"butanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2897,CCCCCC(=O)O,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",pKa1,4.8,25,I=0.01 (KCl),E3bg,Uncertain,C57,,,Hexanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2897,CCCCCC(=O)O,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",pKa1,4.85,not_stated,I=0.01 (KCl),E3bg,Uncertain,C21,,,Hexanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2898,CCCC(C)C(=O)O,"InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.742,10,,E3bg,Approximate,C54,,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2898,CCCC(C)C(=O)O,"InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.782,25,,E3bg,Approximate,C54,,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2898,CCCC(C)C(=O)O,"InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.877,40,,E3bg,Approximate,C54,,,"pentanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2899,CCC(C)CC(=O)O,"InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.752,10,,E3bg,Approximate,C54,,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2899,CCC(C)CC(=O)O,"InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.766,25,,E3bg,Approximate,C54,,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2899,CCC(C)CC(=O)O,"InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,4.821,40,,E3bg,Approximate,C54,,,"pentanoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2900,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1",pKa1,12.89,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"glucose, 2-deoxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2900,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1",pKa1,12.52,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"glucose, 2-deoxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2900,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1",pKa1,12.28,40,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,"glucose, 2-deoxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2900,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1",pKa1,12.51,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,"glucose, 2-deoxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant2901,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",pKa1,12.53,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Fructose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2901,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",pKa1,12.03,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Fructose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2901,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1",pKa1,12.27,25,C=0.01,CAL,Approximate,I34,,,Fructose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2902,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1",pKa1,12.82,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Galactose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2902,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1",pKa1,12.35,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Galactose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2902,O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1",pKa1,12.48,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,Galactose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.46,25,,CAL,Approximate,I34,Thermodynamic quantities are also given,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.72,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.28,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.38,25,C=0.2-0.8,C3,Approximate,B174,,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,12.34,25,C=0.2-0.8,E3c,Uncertain,B174,,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2903,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",pKa1,11.8,45,C=0.2-0.8,E3c,Uncertain,B174,,,Glucose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2904,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1",pKa1,12.45,10,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Mannose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2904,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1",pKa1,12.08,25,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Mannose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2904,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1",pKa1,11.81,40,C=0.01,CAL,Approximate,C53,Thermodynamic quantities are also given,,Mannose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2904,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1",pKa1,12.08,25,C=0.01,CAL,Approximate,I34,Thermodynamic quantities are also given,,Mannose,['manual_inconsistent'],1,,serjeant,,A,, +serjeant2905,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1",pKa1,3.76,17,,E,,L60,,,D-gluconic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2906,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1",pKa1,13.29,25,,KIN,Uncertain,M126,,,D-Mannitol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2907,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",pKa1,13,60,,KIN,Uncertain,R58,,,Sorbitol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2908,CCCCCCS,"InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",pKa1,10.3,25,Mixed constant,SOL,Uncertain,D4,,,Hexanethiol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2909,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,pKa1,4.5,not_stated,,O5,Uncertain,P9,,,"phenol, pentachloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2910,Oc1c(F)c(F)c(F)c(F)c1F,InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,pKa1,5.53,25,Mixed constant,E3d,Uncertain,B79,,,"phenol, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2910,Oc1c(F)c(F)c(F)c(F)c1F,InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,pKa1,5.2,not_stated,Mixed constant,O5,Uncertain,P9,,,"phenol, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2911,O=C1C=C(F)C(=O)C(F)=C1F,InChI=1S/C6HF3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1H,pKa1,1.73,25,Mixed constant,O5,Approximate,W2,,,"1,4-Benzoquinone, 2,3,6-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2912,O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl,InChI=1S/C6HCl3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H,pKaH1,-8.8,25,"In aq.H2SO4, H o scale",O6,Uncertain,B41,,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,25+0.2,H2SO4 +serjeant2912,O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl,InChI=1S/C6HCl3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H,pKa1,1.05,25,"I=0.5(NaCl), concentration constant",E3bg,Uncertain,B41,,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, +serjeant2912,O=C1C(O)=C(Cl)C(=O)C(Cl)=C1Cl,InChI=1S/C6HCl3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H,pKa1,1.09,25,Mixed constant,O5,Approximate,W2,,,"1,4-Benzoquinone, 3,5,6-trichloro-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2913,O=C1C(O)=C(Br)C(=O)C(Br)=C1Br,InChI=1S/C6HBr3O3/c7-1-2(8)5(11)6(12)3(9)4(1)10/h12H,pKa1,1.1,25,Mixed constant,O5,Approximate,W2,,,"1,4-Benzoquinone, 3,5,6-tribromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2914,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H,pKa1,5.8,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"1,2-Benzenediol, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2914,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H,pKa2,10.1,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"1,2-Benzenediol, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.66,25,"I=0.5(NaCl-Hcl), concentration constants",O5,Approximate,B40,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.37,25,"I=0.5(NaCl-Hcl), concentration constants",O5,Approximate,B40,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.76,25,"I=0.5(NaClO4), concentration constants",O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.58,25,"I=0.5(NaClO4), concentration constants",O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.97,25,I=2.0(NaClO4),O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,25 (assumed), +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.55,25,I=2.0(NaClO4),O5,Approximate,K43,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,25 (assumed), +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,1,25,"C=0.00003, I=1.0(NaClO4), mixed constants",O5,Uncertain,B86,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.64,25,"C=0.00003, I=1.0(NaClO4), mixed constants",O5,Approximate,B86,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,25 (assumed), +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.81,25,"I=0.15, concentration constants",O6,Uncertain,C1,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.72,25,"I=0.15, concentration constants",O6,Uncertain,C1,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.56,20,"C=0.00002, I=0.1, concentration constants",O5,Uncertain,N21,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.97,20,"C=0.00002, I=0.1, concentration constants",O5,Approximate,N21,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,20 (assumed), +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.73,25,"C=0.00002, I=0.1, concentration constants",O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,3.08,25,"C=0.00002, I=0.1, concentration constants",O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2915,O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl,"InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,2.75,25,I=0.37(NaClO4),O5,Uncertain,L13,,,"1,4-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chloranilic acid,serjeant,,A,, +serjeant2916,O=C1C(O)=C(Br)C(=O)C(O)=C1Br,"InChI=1S/C6H2Br2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,0.8,25,Mixed constants,O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dibromo-3-6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2916,O=C1C(O)=C(Br)C(=O)C(O)=C1Br,"InChI=1S/C6H2Br2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,3.1,25,Mixed constants,O5,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dibromo-3-6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2917,O=C1C(O)=C(F)C(=O)C(O)=C1F,"InChI=1S/C6H2F2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa1,1.4,25,Mixed constants,O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-difluoro-3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2917,O=C1C(O)=C(F)C(=O)C(O)=C1F,"InChI=1S/C6H2F2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H",pKa2,3.3,25,Mixed constants,O5,Approximate,W2,,,"1,4-Benzoquinone, 2,5-difluoro-3,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2918,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],"InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H",pKa2,-0.5,25,Conditions not stated,,Uncertain,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2918,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],"InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H",pKa1,-3,25,Conditions not stated,O6,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2918,O=C1C(O)=C([N+](=O)[O-])C(=O)C(O)=C1[N+](=O)[O-],"InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H",pKa2,-0.5,25,Conditions not stated,O6,Uncertain,W2,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2919,Oc1c(Cl)cc(Cl)cc1Cl,"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",pKa1,6.23,25,C=0.0016,E3bg,Approximate,F17,,,"phenol, 2,4,6-trichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.839,25,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,8.102,5,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,8.032,10,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.967,15,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.902,20,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.786,30,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.728,35,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.672,40,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.624,45,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2920,Oc1cc(Cl)c(Cl)c(Cl)c1,"InChI=1S/C6H3Cl3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H",pKa1,7.58,50,"C=0.0002, I=0.02-0.06",O5a,Reliable,B90,,,"phenol, 1,4,5-trichloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2921,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",pKa1,0.33,25,C=0.00005,O5,Approximate,D20,, Other values in M100 and P16,"phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picric acid,serjeant,,A,, +serjeant2921,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",pKa1,0.27,20,"C=0.0001, aq.HClO4, Ho values",O6,Uncertain,T58,, Other values in M100 and P16,"phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picric acid,serjeant,,A,,HClO4 +serjeant2921,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",pKa1,0.373,25,I=0.1,O6,Uncertain,W30,, Other values in M100 and P16,"phenol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picric acid,serjeant,,A,, +serjeant2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,"InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H",pKa1,0.06,25,"C=0.00005, I=0.1(NH4ClO4)",O6,Uncertain,W30,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Styphnic acid,serjeant,,A,, +serjeant2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,"InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H",pKa2,4.227,25,"C=0.00008, I=0.05-0.005",O5,Approximate,W30,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Styphnic acid,serjeant,,A,25 (assumed), +serjeant2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,"InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H",pKa1,1.74,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Styphnic acid,serjeant,,A,, +serjeant2922,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,"InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H",pKa2,4.86,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 2,4,6-trinitro-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Styphnic acid,serjeant,,A,, +serjeant2923,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H,pKa1,1.26,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Phloroglucinol, trinitro",serjeant,,A,, +serjeant2923,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H,pKa2,4.16,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Phloroglucinol, trinitro",serjeant,,A,, +serjeant2923,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O,InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H,pKa3,7.66,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3,5-Benzenetriol, 2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Phloroglucinol, trinitro",serjeant,,A,, +serjeant2924,O=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa3,13.03,20,Equilibrium between hydrated mononanion and dianion,O5,Uncertain,B170,,,Pteridin-2(1H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2924,O=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa3,14.11,20,Equilibrium between the anhydrous/hydrated monoanion mixture and dianion,O5,Uncertain,B170,,,Pteridin-2(1H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2925,O=c1cnc2ncncc2[nH]1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa3,12.7,20,Equilibrium between hydrated monoanion and dianion,O5,Uncertain,B170,,,Pteridin-6(5H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2925,O=c1cnc2ncncc2[nH]1,"InChI=1S/C6H4N4O/c11-5-2-8-6-4(10-5)1-7-3-9-6/h1-3H,(H,10,11)",pKa3,14.2,20,Equilibrium between the anhydrous/hydrated monoanion mixture and dianion,O5,Uncertain,B170,,,Pteridin-6(5H)-one,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2926,Oc1cccc(Cl)c1Cl,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H",pKa1,7.696,25,C=0.0001,O5a,Approximate,R28,,,"phenol, 2,3-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2927,Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",pKa1,7.892,25,C=0.00006,O5a,Approximate,R28,,,"phenol, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2927,Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",pKa1,7.7,25,"C=0.0001-0.002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2928,Oc1cc(Cl)ccc1Cl,"InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",pKa1,7.508,25,C=0.00005,O5a,Approximate,R28,,,"phenol, 2,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2929,Oc1c(Cl)cccc1Cl,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",pKa1,6.786,25,C=0.00005,O5a,Reliable,P1,,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2929,Oc1c(Cl)cccc1Cl,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",pKa1,6.791,25,C=0.00005,O5a,Reliable,R28,,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2929,Oc1c(Cl)cccc1Cl,"InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",pKa1,6.81,25,C=0.005,E3bg,Approximate,F17,,,"phenol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.585,25,C=0.00006,O5a,Approximate,R28,,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.63,25,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.93,5,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.848,10,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.774,15,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.701,20,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.566,30,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.5,35,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.437,40,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.38,45,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2930,Oc1ccc(Cl)c(Cl)c1,"InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H",pKa1,8.329,50,"C=0.00014, I=0.02-0.06",O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.185,25,C=0.0002,O5a,Reliable,R28,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.179,25,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.447,5,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.376,10,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.311,15,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.243,20,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.12,30,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.063,35,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.013,40,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.965,45,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2931,Oc1cc(Cl)cc(Cl)c1,"InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.922,50,m=0.00013,O5a,Reliable,B92,,,"phenol, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2932,Oc1ccc(Br)cc1Br,"InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",pKa1,7.79,25,C 0.0002,O5a,Reliable,R29,,,"phenol, 2,4-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2933,Oc1c(Br)cccc1Br,"InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H",pKa1,6.674,25,"C, 0.000032",O5a,Approximate,R29,,,"phenol, 2,6-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.056,25,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.375,5,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.284,10,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.2,15,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.125,20,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.995,30,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.941,35,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.893,40,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.85,45,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2934,Oc1cc(Br)cc(Br)c1,"InChI=1S/C6H4Br2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.813,50,m=1.2E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.103,25,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.432,5,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.338,10,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.252,15,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.175,20,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,8.04,30,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.983,35,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.933,40,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.889,45,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2935,Oc1cc(I)cc(I)c1,"InChI=1S/C6H4I2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H",pKa1,7.851,50,m=1.6E-05,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diiodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2936,O=c1cccc2[nH]onc1-2,"InChI=1S/C6H4N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H",pKa1,6.83,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoxadiazol-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2937,O=c1ccc2no[nH]c-2c1,"InChI=1S/C6H4N2O2/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H",pKa1,7.28,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoxadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2938,O=c1ccc2no[nH]c-2c1,"InChI=1S/C6H4N2O2/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H",pKa1,7.28,25,,O,,D6,,,"2,1,3-Benzoxadiazol-6(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2939,O=c1cccc2[nH]onc1-2,"InChI=1S/C6H4N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H",pKa1,6.83,25,,O,,D6,,,"2,1,3-Benzoxadiazol-7(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2940,O=c1[nH]c(=O)c2nccnc2[nH]1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa1,7.95,20,C=0.001,E3bg,Approximate,P41,,,"Pteridine-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2940,O=c1[nH]c(=O)c2nccnc2[nH]1,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",pKa1,7.91,20,C=0.01,E3bg,Approximate,A24,,,"Pteridine-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,5.58,20,Anhydrous. C=0.001,O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,8.64,20,Anhydrous. C=0.001,O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,8.55,20,"Equilibrium pK, partial covalent hydration",O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,9.69,20,"Equilibrium pK, partial covalent hydration",O5,Approximate,A28,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa1,8.84,20,Covalently hydrated species,,Approximate,I5,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2941,O=c1cnc2[nH]c(=O)ncc2[nH]1,"InChI=1S/C6H4N4O2/c11-4-2-7-5-3(9-4)1-8-6(12)10-5/h1-2H,(H,9,11)(H,7,8,10,12)",pKa2,10.29,20,Covalently hydrated species,,Approximate,I5,,,"Pteridine-2,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2942,O=c1cnc2c[nH]c(=O)[nH]c-2n1,"InChI=1S/C6H4N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1-2H,(H2,8,9,10,11,12)",pKa1,5.83,20,C=0.005,E3bg,Approximate,A29,,,"Pteridine-2,7(1H,3H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2942,O=c1cnc2c[nH]c(=O)[nH]c-2n1,"InChI=1S/C6H4N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1-2H,(H2,8,9,10,11,12)",pKa2,10.07,20,C=0.005,E3bg,Approximate,A29,,,"Pteridine-2,7(1H,3H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa1,6.05,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa2,9.51,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa1,6.4,20,Equilibrium partial covalent hydration,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa2,9.51,20,Equilibrium partial covalent hydration,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa1,8.34,20,Covalently hydrated species,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2943,O=c1cnc2[nH]cnc(=O)c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h1-2H,(H,10,11)(H,7,8,9,12)",pKa2,10.08,20,Covalently hydrated species,E3bg,Approximate,I5,,,"Pteridine-4,6(1H,5H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant2944,O=c1cnc2c(=O)nc[nH]c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h1-2H,(H2,8,9,10,11,12)",pKa1,6.08,20,C=0.0013,E3bg,Approximate,A22,,,"Pteridine-4,7(1H,8H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2944,O=c1cnc2c(=O)nc[nH]c2[nH]1,"InChI=1S/C6H4N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h1-2H,(H2,8,9,10,11,12)",pKa2,9.62,20,C=0.0013,E3bg,Approximate,A22,,,"Pteridine-4,7(1H,8H)-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa1,7.38,13.6,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa1,7.34,20.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa1,7.3,26.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa2,10.16,12.7,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa2,10.06,19.4,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2945,Oc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H",pKa2,9.99,25.1,Thermodynamic quantities are derived from these results,O5,Approximate,B38,,,"1,4-Benzenediol, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2946,O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13)",pKa1,5.85,20,,E3bg,Approximate,P43,,,"Pteridine-2,4,6(1H,3H,5H)-trione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2946,O=c1cnc2[nH]c(=O)[nH]c(=O)c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13)",pKa2,9.43,20,,E3bg,Approximate,P43,,,"Pteridine-2,4,6(1H,3H,5H)-trione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2947,O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)",pKa1,3.61,20,C=0.0005,E3bg,Approximate,A29,,,"Pteridine-2,4,7(1H,3H,8H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2947,O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)",pKa1,3.43,20,C=0.001,E3bg,Approximate,P42,,,"Pteridine-2,4,7(1H,3H,8H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2947,O=c1cnc2c(=O)[nH]c(=O)[nH]c2[nH]1,"InChI=1S/C6H4N4O3/c11-2-1-7-3-4(8-2)9-6(13)10-5(3)12/h1H,(H3,8,9,10,11,12,13)",pKa2,9.8,20,C=0.001,E3bg,Approximate,P42,,,"Pteridine-2,4,7(1H,3H,8H)-trione-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2948,O=C(O)c1n[nH]c2c(=O)nc[nH]c12,"InChI=1S/C6H4N4O3/c11-5-3-2(7-1-8-5)4(6(12)13)10-9-3/h1H,(H,9,10)(H,12,13)(H,7,8,11)",pKa1,3.6,,Conditions not stated,E3bg,Uncertain,R27,,,"1H-Pyrazolo[4,3-d]pyrimidine-3-carboxylic acid, 4,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2949,O=C(O)c1csccc1=O,"InChI=1S/C6H4O3S/c7-5-1-2-10-3-4(5)6(8)9/h1-3H,(H,8,9)",pKa1,4.1,25,,C2,Uncertain,S11,,,"1-Thiacyclohexa-2,5-diene-3-carboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2950,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKaH1,0.9,,Conditions not stated,O5 & E3bg,Uncertain,M56,,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant2950,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKa1,2.2,,Conditions not stated,O5 & E3bg,Uncertain,M56,,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2950,O=C(O)c1nccnc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",pKa1,3.57,,Conditions not stated,O,,S12,,,"2,3-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2951,O=C(O)c1cnc(C(=O)O)cn1,"InChI=1S/C6H4N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h1-2H,(H,9,10)(H,11,12)",pKa1,2.29,,,O,,S12,,,"2,5-Pyrazinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2952,O=C(O)c1cnncc1C(=O)O,"InChI=1S/C6H4N2O4/c9-5(10)3-1-7-8-2-4(3)6(11)12/h1-2H,(H,9,10)(H,11,12)",pKa1,3.3,,Conditions not stated,E3bg,Uncertain,M56,,,"4,5-Pyridazinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2953,O=C(O)c1cscc1C(=O)O,"InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa1,2.81,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Thiophenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2953,O=C(O)c1cscc1C(=O)O,"InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)",pKa2,6.93,,Conditions not stated,E3bg,Uncertain,O1,,,"3,4-Thiophenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2954,O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-],"InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H",pKa1,4.96,25,C=0.0002,O5,Approximate,R34,,,"phenol, 2,3-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2954,O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-],"InChI=1S/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H",pKa1,4.98,25,C=0.0002,E3bg,Approximate,R34,,,"phenol, 2,3-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.073,25,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.1,25,C=0.0002,O5,Approximate,M19,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.93,25,I=0.1,O5,Approximate,M19,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.07,25,"C=0.002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.12,25,"C=0.002, I=0.5, mixed constant",E3bg,Approximate,G21,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.68,25,"C=0.002, I=0.5, mixed constant",E3bg,Approximate,G21,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.07,25,I<0.07,O3,Approximate,B51,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.59,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.06,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.55,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,4.017,35,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.947,50,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.91,60,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.873,75,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2955,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",pKa1,3.854,90,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.21,25,C=0.0001,O5,Approximate,R34,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.04,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.212,25,"C=0.00001-0.0001, I=0.1, mixed constant",,,S88,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.2,25,I<0.07,O3,Approximate,B51,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.73,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.19,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2956,O=[N+]([O-])c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H",pKa1,5.7,25,Based on pK=5.28 for acetic acid in D2O,O5,Uncertain,W12,,,"phenol, 2,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.695,25,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.73,25,I<0.07,O3,Approximate,B51,,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,4.22,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.652,35,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.611,50,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.593,60,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.582,75,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2957,O=[N+]([O-])c1cccc([N+](=O)[O-])c1O,"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H",pKa1,3.578,90,Equation given for temperature variation,"C2, R1e",Reliable,S90,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2958,O=[N+]([O-])c1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H",pKa1,5.42,25,C=0.00007,O5,Approximate,R34,,,"phenol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.684,25,m=0.0004,O5a,Reliable,R31,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,7.305,25,m=0.0004,O5a,Reliable,R31,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.69,25,C=0.0005,O5,Approximate,R34,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.66,25,C=0.0005,E3bg,Approximate,R34,,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.732,25,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.937,5,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.884,10,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.831,15,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.78,20,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.686,30,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.644,35,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.604,40,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.567,45,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.531,50,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.495,55,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2959,O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1,"InChI=1S/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H",pKa1,6.466,60,m=0.00022,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2960,O=C(O)c1cc([N+](=O)[O-])cc[n+]1[O-],"InChI=1S/C6H4N2O5/c9-6(10)5-3-4(8(12)13)1-2-7(5)11/h1-3H,(H,9,10)",pKa1,1.78,,C=0.04 or 0.001 (?),E,,K51,,,"2-Pyridinecarboxylic acid, N-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2961,O=C(O)c1c[n+]([O-])ccc1[N+](=O)[O-],"InChI=1S/C6H4N2O5/c9-6(10)4-3-7(11)2-1-5(4)8(12)13/h1-3H,(H,9,10)",pKaH(N+-OH),0.5,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant2962,O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-],"InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H",pKa1,4.02,30,"I=0.1(NaClO4), mixed constant",E,Uncertain,M59,,,"1,2-Benzenediol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2962,O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-],"InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H",pKa2,8.24,30,"I=0.1(NaClO4), mixed constant",E,Uncertain,M59,,,"1,2-Benzenediol, 3,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2963,O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H",pKa1,3.32,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2963,O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H",pKa2,9.86,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2964,O=C1C(O)=C(S(=O)(=O)O)C(=O)C(O)=C1S(=O)(=O)O,"InChI=1S/C6H4O10S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h7,10H,(H,11,12,13)(H,14,15,16)",pKa1,0.75,25,"I=0.5(HCl-NaCl), concentration constants",,Uncertain,B42,,,"1,4-Cyclohexadiene-1,4-disulfonic acid, 2,5-dihydroxy-3,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,Euthiochronic acid,serjeant,,A,, +serjeant2964,O=C1C(O)=C(S(=O)(=O)O)C(=O)C(O)=C1S(=O)(=O)O,"InChI=1S/C6H4O10S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h7,10H,(H,11,12,13)(H,14,15,16)",pKa2,3.81,25,"I=0.5(HCl-NaCl), concentration constants",,Uncertain,B42,,,"1,4-Cyclohexadiene-1,4-disulfonic acid, 2,5-dihydroxy-3,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,Euthiochronic acid,serjeant,,A,, +serjeant2965,S=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pK(anhydrous),6.52,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,Pteridine-2(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant2965,S=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1,9,20,Equilibrium pK partial covalent hydration,E3bg,Approximate,I5,,,Pteridine-2(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2965,S=c1ncc2nccnc2[nH]1,"InChI=1S/C6H4N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pK(hydrate),9.72,20,Covalently hydrated species,E3bg,Approximate,I5,,,Pteridine-2(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant2966,S=c1nc[nH]c2nccnc12,"InChI=1S/C6H4N4S/c11-6-4-5(9-3-10-6)8-2-1-7-4/h1-3H,(H,8,9,10,11)",pKa1,6.81,20,I=0.0016,E3bg,Approximate,A24,,,Pteridine-4(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2967,S=c1cnc2cnc[nH]c-2n1,"InChI=1S/C6H4N4S/c11-5-2-8-4-1-7-3-9-6(4)10-5/h1-3H,(H,7,9,10,11)",pKa1,5.5,20,C=0.002,E3bg,Approximate,A26,,,Pteridine-7(1H)-thione-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.84,25,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKa1,12.68,25,C=0.0002 (pK of hydrated aldehyde),O5,Uncertain,G43,,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,4.13,5,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,4,15,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.76,30,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.57,40,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.42,50,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2968,O=Cc1ccccn1,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,pKaH1,3.25,60,C=0.001,O5,Approximate,G41,Thermodynamic quantities are derived from the results,,2-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant2969,O=Cc1cccnc1,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,pKa1,13,30,"I=0.1 (KCl), mixed constant (pK of hydrated species)",E3bg,Very uncertain,E18,,,3-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2970,O=Cc1ccncc1,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,pKa1,12.05,30,"I=0.1 (KCl), mixed constant (pK of hydrated species)",E3bg,Uncertain,E18,,,4-Pyridinecarbaldehyde,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant2972,Cc1n[nH]c2ncnc(=O)c-2n1,"InChI=1S/C6H5N5O/c1-3-9-4-5(11-10-3)7-2-8-6(4)12/h2H,1H3,(H,7,8,11,12)",pKa1,7,20,"C<0.0001, I=0.01, mixed constant",O5,Approximate,B141,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.555,25,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.527,25,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.48,25,"C=0.00004, I=0.01",CAL,Approximate,O6,Thermodynamic quantities are also given, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.25,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.53,25,C~0.0002,O5,Approximate,B77,, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.34,25,"C~0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pK(excited),3.3,,pK of electronically excited singlet state calculated assuming pK=8.5 in ground state,FLU/O5,Very uncertain,B25,, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.827,5,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.747,10,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.675,15,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.611,20,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.507,30,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.465,35,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.43,40,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.4,45,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.377,50,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.77,5,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.698,10,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.634,15,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.572,20,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.473,30,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2973,Oc1ccccc1Cl,"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.404,35,"C=0.00004, I=0.01",O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in F8 and J1,"phenol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.119,25,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.08,25,m=0.00018,CAL,Approximate,O6,Thermodynamic quantities are also given,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.13,25,C=0.0002,O5,Approximate,B77,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.76,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.8,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.13,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pK(excited),4,,"pK of electronically excited singlet state, calculated assuming pK=0.1 in ground state",FLU/05,Very uncertain,B25,,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.332,10,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.258,15,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.186,20,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.055,30,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.995,35,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.938,40,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.883,45,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.833,50,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.784,55,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2974,Oc1cccc(Cl)c1,"InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.739,60,m=0.00018,O5a,Reliable,B95,Thermodynamic quantities are derived from the results,,"phenol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.406,25.9,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.38,25,C=0.004-0.04,CAL,Approximate,"F8, O6",Thermodynamic quantities are also given,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.42,25,C=0.0002,O5,Approximate,B77,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.16,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.1,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.35,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,3.5,,pK of electronically excited singlet state calculated assuming pK=9.4 in ground state,FLU/05,Very uncertain,B25,,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.564,15.9,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.261,37.6,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.164,47.2,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.041,57.2,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2975,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.045,59.3,m=0.0002,O5a,Reliable,B96,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.452,25,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.44,25,C=0.00029,O5,Approximate,B77,,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.22,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.33,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.705,5,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.634,10,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.569,15,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.508,20,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.4,30,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.352,35,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.308,40,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.268,45,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2976,Oc1ccccc1Br,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.23,50,m=0.0002,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.031,25,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.03,25,C=0.0003,O5,Approximate,B77,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9,25,C=0.00023,O3,Approximate,A67,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.75,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.06,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.249,10,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.172,15,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.099,20,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.967,30,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.907,35,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.853,40,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.801,45,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.753,50,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.708,55,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2977,Oc1cccc(Br)c1,"InChI=1S/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.666,60,m=0.00017,O5a,Reliable,B95,,,"phenol, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.366,23.6,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.36,25,C=0.0003,O5,Approximate,B77,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.06,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.17,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.35,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.94,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1(excited),2.9,,pK of electronically excited singlet state calculated assuming in ground state,FLU/05,Very uncertain,B25,, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.641,5.7,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.581,9.4,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.481,15.1,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.244,31.9,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.152,39.7,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.073,45.3,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.019,50.8,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,8.971,56,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2978,Oc1ccc(Br)cc1,"InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,8.947,58.6,m=0.00014,O5a,Reliable,B96,Thermodynamic quantities are derived from the results, Other values in E20 and H51,"phenol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.513,25,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.51,25,C=0.00012,O5,Approximate,B77,,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.44,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.765,5,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.694,10,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.628,15,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.568,20,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.463,30,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.418,35,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.377,40,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.34,45,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2979,Oc1ccccc1I,"InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.306,50,m=0.00021,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.033,25,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.06,25,C=0.00023,O5,Approximate,B77,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.74,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.261,10,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.18,15,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.104,20,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.967,30,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.905,35,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.848,40,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.794,45,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.744,50,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.697,55,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2980,Oc1cccc(I)c1,"InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.653,60,m=0.00012,O5a,Reliable,B95,,,"phenol, 3-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.327,24.5,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.3,25,C=0.00023,O5,Approximate,B77,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.21,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.538,10,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.519,11.7,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.444,16.5,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.206,33.8,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.126,41.9,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.053,50,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2981,Oc1ccc(I)cc1,"InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,8.994,55.7,m=2.2E-05,O5a,Reliable,B96,,,"phenol, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2982,Oc1ccccc1F,"InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.7,25,C=0.00045,O5,Approximate,B77,,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2982,Oc1ccccc1F,"InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.49,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2982,Oc1ccccc1F,"InChI=1S/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H",pKa1,8.73,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,C80,Thermodynamic quantities are also given,,"phenol, 2-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2983,Oc1cccc(F)c1,"InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.21,25,C=0.00045,O5,Approximate,B77,,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2983,Oc1cccc(F)c1,"InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,9.29,25,C=0.00045,O5,Approximate,C80,Thermodynamic quantities are also given,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2983,Oc1cccc(F)c1,"InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,8.81,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.91,25,C=0.0002,O5,Approximate,B77,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.89,25,C=0.0002,O5,Approximate,C80,Thermodynamic quantities are also given,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.75,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,9.46,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2984,Oc1ccc(F)cc1,"InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H",pK(excited),3.5,,pK of electronically excited singlet state calculated assuming pK=9.8 in ground state,FLU/05,Very uncertain,B25,,,"phenol, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant2985,O=C1C=CC(=NO)C=C1,"InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,9H",pKa1,6.35,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2985,O=C1C=CC(=NO)C=C1,"InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,9H",pKa1,6.25,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"1,4-Benzoquinone, 1-oxime-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant2986,O=Nc1ccc(O)cc1,"InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H",pKa1,6.361,25,"m=0.00007, I=0.01-0.04",O5a,Reliable,F12,,,"phenol, 4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.03,25,"C=0.01, I=0.11(NaClO4), mixed constants",E3bg,Uncertain,D61,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,AH,, +serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.3,25,"C=0.01, I=0.11(NaClO4), mixed constants",E3bg,Approximate,D61,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,25 (assumed), +serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.07,25,"C=0.05, I=0.5(NaClO4), concentration constants",E3bg,Uncertain,M105,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,AH,, +serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.25,25,"C=0.05, I=0.5(NaClO4), concentration constants",E3bg,Approximate,M105,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,25 (assumed), +serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.36,25,I=3.0(KBr),E3bg,Uncertain,P6,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,AH,, +serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.8,25,I=3.0(KBr),E3bg,Approximate,P6,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,25 (assumed), +serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKaH1,1.5,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,AH,18+2, +serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.43,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,18+2, +serjeant2987,O=C(O)c1ccccn1,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",pKa1,5.2,25,"C=0.01 or 0.001, I=0.1(KNO3), concentration constant",E3bg,Approximate,T28,, Other values in K51 and S135,2-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Picolinic acid,serjeant,,A,, +serjeant2988,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa2,4.78,25,"C=0.00015, I=1.0, mixed constant",O5,Uncertain,S19,,,3-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Nicotinic acid,serjeant,,A,, +serjeant2988,O=C(O)c1cccnc1,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",pKa2,4.89,,"C=0.00015, I=1.0, mixed constant",E,,K51,,,3-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Nicotinic acid,serjeant,,A,, +serjeant2989,O=C(O)c1ccncc1,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",pKa1,4.9,,,E,,K51,,,4-Pyridinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isonicotinic acid,serjeant,,A,, +serjeant2990,Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa1,6.25,20,C=0.001,E3bg,Uncertain,A24,,,"pteridine-4,6(1H,5H)-dione, 2-amino-",['manual_inconsistent'],1,Xanthopterin,serjeant,,A,, +serjeant2990,Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)",pKa2,9.23,20,C=0.001,E3bg,Approximate,A24,,,"pteridine-4,6(1H,5H)-dione, 2-amino-",['manual_inconsistent'],1,Xanthopterin,serjeant,,A,20 (assumed), +serjeant2991,Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)",pKa1,7.34,20,,O5,Approximate,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-",['manual_inconsistent'],1,Isoxanthopterin,serjeant,,A,, +serjeant2991,Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)",pKa2,10.06,20,,O5,Uncertain,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-",['manual_inconsistent'],1,Isoxanthopterin,serjeant,,A,20 (assumed), +serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa1,8.62,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa2,12.55,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa1,8.43,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa2,11.54,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa1,8.7,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2992,Oc1ccc(Cl)cc1O,"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa2,12.4,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,, Other value in M70,"1,2-Benzenediol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2993,Oc1ccc(O)c(Cl)c1,"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa1,8.91,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2993,Oc1ccc(O)c(Cl)c1,"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa2,10.86,13,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2993,Oc1ccc(O)c(Cl)c1,"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa1,8.81,23,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2993,Oc1ccc(O)c(Cl)c1,"InChI=1S/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa2,10.78,23,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2994,Oc1ccc(Br)cc1O,"InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa1,8.7,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"1,2-Benzenediol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2994,Oc1ccc(Br)cc1O,"InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H",pKa2,12.4,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"1,2-Benzenediol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2995,Oc1ccc(O)c(Br)c1,"InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa1,8.78,13,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2995,Oc1ccc(O)c(Br)c1,"InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa2,10.77,13,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2995,Oc1ccc(O)c(Br)c1,"InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa1,8.67,22,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2995,Oc1ccc(O)c(Br)c1,"InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H",pKa2,10.68,22,"I=0.1(KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.23,25,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.22,25,C=0.004-0.04,CAL,Approximate,F8,Thermodynamic quantities are also given," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.21,25,C=0.004-0.04,O5,Approximate,B77,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.25,25,C=0.0002,O5,Approximate,M19,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.06,25,"I=0.1, mixed constant",O5,Approximate,M19,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.08,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.04,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.08,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.22,25,"C=0.0002, I=0.5, mixed constant",E3bg,Approximate,G21,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.82,25,"C=0.0002, I=0.5, mixed constant",E3bg,Approximate,G21,," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.499,5,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.424,10,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.353,15,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.293,20,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.18,30,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.135,35,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.085,40,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,7.043,45,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,6.993,50,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,6.966,55,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2996,O=[N+]([O-])c1ccccc1O,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",pKa1,6.931,60,C=0.0002,O5a,Reliable,R37,Thermodynamic quantities are derived from the results," Other values in H11, H17, H51, S88","phenol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.355,25,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.36,25,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.35,25,C=0.004-0.04,CAL,Approximate,F8,Thermodynamic quantities are also given, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.12,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.04,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.23,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.18,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.663,5,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.547,10,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.475,15,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.423,20,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.284,30,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.232,35,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.167,40,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.111,45,C=0.0006,O5a,Reliable,R38,Thermodynamic quantities are derived from the results, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.624,5,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.553,10,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.485,15,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.421,20,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.303,30,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.249,35,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.198,40,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.149,45,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2997,O=[N+]([O-])c1cccc(O)c1,"InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H",pKa1,8.103,50,C=0.00038,O5a,Reliable,B97,, Other values in B77 H17 and H51,"phenol, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.156,25,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.14,25,C=0.004-0.04,CAL,Approximate,F8,Thermodynamic quantities are given, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.151,25,m=0.00007,O5a,Reliable,F12,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.16,25,C=0.0002,O5,Approximate,M19,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.98,25,"I=0.1, mixed constant",O5,Approximate,M19,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.02,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,J1,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.89,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.96,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.14,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,G21,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.72,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,G21,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.501,0,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.425,5,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.35,10,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.281,15,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.216,20,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.101,30,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.046,35,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,7.001,40,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.958,45,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.914,50,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.875,55,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2998,O=[N+]([O-])c1ccc(O)cc1,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",pKa1,6.839,60,,O5,Reliable,A47,, Other values in D27 B77 E20 H17 H51 S88 W12 and W32,"phenol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2999,O=C(O)c1ncccc1O,"InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)",pKa2,5.17,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant2999,O=C(O)c1ncccc1O,"InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)",pKa3,10.76,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3000,O=C(O)c1ccc(O)nc1,"InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)",pKa1,3.82,20,C=0.005,E3bg,Approximate,A18,,,"3-Pyridinecarboxylic acid, 6-hydroxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3001,O=C(O)c1ccncc1O,"InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)",pKaH1,0.1,25,"I=0.1 (KCl), mixed constants",O5,Approximate,F35a,,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant3001,O=C(O)c1ccncc1O,"InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)",pKa2,11.3,25,"I=0.1 (KCl), mixed constants",O5,Approximate,F35a,,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3001,O=C(O)c1ccncc1O,"InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)",pKa1,4.83,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,F35a,,,"4-Pyridinecarboxylic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant3002,O=C(O)c1cccc[n+]1[O-],"InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)",pKa1,3.64,,,E,,K51,,,2-Pyridinecarboxylic acid N-oxide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Picolinic acid N-oxide,serjeant,,A,, +serjeant3003,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKaH(N+-OH),2.74,,Conditions not stated,E,Uncertain,D52,,,3-Pyridinecarboxylic acid N-oxide,['manual_inconsistent'],1,Nicotinic acid N-oxide,serjeant,,AH,, +serjeant3003,O=C(O)c1ccc[n+]([O-])c1,"InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)",pKaH(N+-OH),2.63,,Conditions not stated,E,,K51,,,3-Pyridinecarboxylic acid N-oxide,['manual_inconsistent'],1,Nicotinic acid N-oxide,serjeant,,AH,, +serjeant3004,O=C(O)c1cc[n+]([O-])cc1,"InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)",pKa1,2.9,,,E,,K51,,,4-Pyridinecarboxylic acid N-oxide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isonicotinic acid N-oxide,serjeant,,A,, +serjeant3005,Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",pKa1,7.6,20,,O5/O6,Uncertain,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-",['manual_inconsistent'],1,Leucopterin,serjeant,,A,, +serjeant3005,Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",pKa3,13.6,20,,O5/O6,Uncertain,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-",['manual_inconsistent'],1,Leucopterin,serjeant,,A,, +serjeant3005,Nc1nc(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1,"InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)",pKa2,9.78,20,,O5/O6,Approximate,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-",['manual_inconsistent'],1,Leucopterin,serjeant,,A,20 (assumed), +serjeant3008,O=c1cc(CCl)occ1O,"InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKa1,7.4,25,"I=0.5(NaCl), mixed constant",E3bg & O5,Approximate,C46,,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chlorokojic acid,serjeant,,A,, +serjeant3008,O=c1cc(CCl)occ1O,"InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKaH1,-1.71,25,"In aq.H2SO4 solutions, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chlorokojic acid,serjeant,,AH,,aq.H2SO4 +serjeant3008,O=c1cc(CCl)occ1O,"InChI=1S/C6H5ClO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKa1,7.7,25,I=0.01-0.5(NaCl),E3bg,Approximate,C47,,,"4H-Pyran-4-one, 6-chloromethyl-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chlorokojic acid,serjeant,,A,25 (assumed), +serjeant3009,O=c1cc(CI)occ1O,"InChI=1S/C6H5IO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKa1,7.5,25,"I=0.5(NaCl), mixed constant",E3bg & O5,Approximate,C46,,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Iodokojic acid,serjeant,,A,, +serjeant3009,O=c1cc(CI)occ1O,"InChI=1S/C6H5IO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKaH1,-1.6,25,"In aq. H2SO4 solution, Ho scale",O6,Uncertain,C47,,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Iodokojic acid,serjeant,,AH,,H2SO4 +serjeant3009,O=c1cc(CI)occ1O,"InChI=1S/C6H5IO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2H2",pKa1,7.8,25,I=0.01-0.5(NaCl),E3bg,Approximate,C47,,,"4H-Pyran-4-one, 3-hydroxy-6-iodomethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Iodokojic acid,serjeant,,A,25 (assumed), +serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa1,6.5,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa2,11.48,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa1,6.49,25,I=0.1(NaClO4),O5,Uncertain,S128,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa2,11.83,25,I=0.1(NaClO4),O5,Uncertain,S128,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa1,6.76,20,"I=0.1, mixed constants",E3bg,Uncertain,N24,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3010,O=[N+]([O-])c1cccc(O)c1O,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",pKa2,11.78,20,"I=0.1, mixed constants",E3bg,Uncertain,N24,,,"1,2-Benzenediol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa1,6.78,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa2,10.9,25,"I=0.1 (KCl), concentration constants",O5,Approximate,P63,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa1,6.59,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa2,10.75,30,"I=0.1(KNO3), mixed constants",E3bg,Approximate,M123,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa1,7.19,19,I=0.1,E3bg,Uncertain,S128,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa2,11.29,19,I=0.1,E3bg,Uncertain,S128,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa1,6.63,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3011,O=[N+]([O-])c1ccc(O)c(O)c1,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",pKa2,10.59,30,"I=0.1(NaClO4), mixed constants",E,Uncertain,M59,, Other values in A1 B27 and B28,"1,2-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3012,O=[N+]([O-])c1c(O)cccc1O,"InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H",pKa1,6.37,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3012,O=[N+]([O-])c1c(O)cccc1O,"InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H",pKa2,9.46,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3013,O=[N+]([O-])c1ccc(O)cc1O,"InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H",pKa1,6.15,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3013,O=[N+]([O-])c1ccc(O)cc1O,"InChI=1S/C6H5NO4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H",pKa2,9.37,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3014,O=[N+]([O-])c1cc(O)cc(O)c1,"InChI=1S/C6H5NO4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H",pKa1,6.59,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3014,O=[N+]([O-])c1cc(O)cc(O)c1,"InChI=1S/C6H5NO4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H",pKa2,9.24,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa1,7.57,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa1,7.47,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa2,10.11,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa1,7.37,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa1,7.47,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3015,O=[N+]([O-])c1cc(O)ccc1O,"InChI=1S/C6H5NO4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H",pKa2,10.11,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3016,O=C(O)c1c[n+]([O-])ccc1O,"InChI=1S/C6H5NO4/c8-5-1-2-7(11)3-4(5)6(9)10/h1-3,8H,(H,9,10)",pKaH(N+-OH),3.08,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3017,Nc1[nH]c(=O)c(C(=O)O)nc1C=O,"InChI=1S/C6H5N3O4/c7-4-2(1-10)8-3(6(12)13)5(11)9-4/h1H,(H,12,13)(H3,7,9,11)",pKaH1,3.71,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"2-Pyrazinecarboxylic acid, 5-amino-6-formyl-3,4-dihydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3017,Nc1[nH]c(=O)c(C(=O)O)nc1C=O,"InChI=1S/C6H5N3O4/c7-4-2(1-10)8-3(6(12)13)5(11)9-4/h1H,(H,12,13)(H3,7,9,11)",pKa1,7.63,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"2-Pyrazinecarboxylic acid, 5-amino-6-formyl-3,4-dihydro-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3018,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,8,30,Mixed constant,E3d,Uncertain,G1,,,"phenol, 3-perchloryl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3019,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,7.62,30,Mixed constant,E3d,Uncertain,G1,,,"phenol, 4-perchloryl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3020,Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2",pKa1,1,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 2-amino-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3021,Sc1cccc(Cl)c1,"InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H",pKa1,5.78,25,m=0.0001,O5a,Reliable,D28,,,"benzenethiol, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3022,Sc1ccc(Cl)cc1,"InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,6.135,25,m=0.001,O5a,Reliable,D28,,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3022,Sc1ccc(Cl)cc1,"InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,5.7,35,I=1.0,O5,Approximate,M81,,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3022,Sc1ccc(Cl)cc1,"InChI=1S/C6H5ClS/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,5.9,,Conditions not stated,O5,Uncertain,D9,,,"benzenethiol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3023,Sc1ccc(Br)cc1,"InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H",pKa1,6.02,25,m=0.0001,O5a,Reliable,D28,,,"benzenethiol, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3025,ON=Cc1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H",pKaH1,4.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,3-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3025,ON=Cc1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H",pKa1,10.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,3-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3025,ON=Cc1cccnc1,"InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H",pKa1,10.2,not_stated,C=0.04,E3bg,Uncertain,W36,,,3-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3026,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKaH1,4.9,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,4-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3026,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,9.6,25,"C=0.005-0.01, I=0.5(KNO3), mixed constants",E3bg,Uncertain,L65,,,4-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3026,ON=Cc1ccncc1,"InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H",pKa1,10.2,not_stated,C=0.04,E3bg,Uncertain,W36,,,4-Pyridinecarbaldehyde oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3027,NC(=O)c1ccncc1,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",pKa1,11.47,25,"C=0.0002, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,4-Pyridinecarboxamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isonicotinamide,serjeant,,A,, +serjeant3027,NC(=O)c1ccncc1,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",pKa1,11.58,25,"C=0.0002, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,4-Pyridinecarboxamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isonicotinamide,serjeant,,A,, +serjeant3028,Cn1cnc2nc[nH]c2c1=O,"InChI=1S/C6H6N4O/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)",pKa1,8.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purin-6(1H)-one, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3029,Cn1cnc2nc[nH]c(=O)c21,"InChI=1S/C6H6N4O/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)",pKa1,9.4,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purin-6(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3030,Cn1cnc2c(=O)[nH]cnc21,"InChI=1S/C6H6N4O/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKa1,10.3,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purin-6(1H)-one, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3031,Cn1cnc(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)",pKa1,8.4,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purin-6(3H)-one, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3032,Cn1cnc2nc(=O)[nH]c-2c1,"InChI=1S/C6H6N4O/c1-10-2-4-5(7-3-10)9-6(11)8-4/h2-3H,1H3,(H,8,11)",pKa1,9.8,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(1H)-one, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3033,Cn1cncc2[nH]c(=O)nc1-2,"InChI=1S/C6H6N4O/c1-10-3-7-2-4-5(10)9-6(11)8-4/h2-3H,1H3,(H,8,11)",pKa1,10.5,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(3H)-one, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3034,Cn1c(=O)[nH]c2ncncc21,"InChI=1S/C6H6N4O/c1-10-4-2-7-3-8-5(4)9-6(10)11/h2-3H,1H3,(H,7,8,9,11)",pKa1,8,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(7H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3035,Cn1c(=O)[nH]c2cncnc21,"InChI=1S/C6H6N4O/c1-10-5-4(9-6(10)11)2-7-3-8-5/h2-3H,1H3,(H,9,11)",pKa1,9.2,,Conditions not stated,O5,Uncertain,L42,,,"purin-8(7H)-one, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3036,Cn1[nH]cc2c(=O)ncnc1-2,"InChI=1S/C6H6N4O/c1-10-5-4(2-9-10)6(11)8-3-7-5/h2-3,9H,1H3",pKa1,9.26,20,C=0.0001 in 0.01M buffer,O5,Approximate,L78,,,"1H-Pyrazolo[3,4-d]pyrimidin-4(2H)-one, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3037,Cc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)",pKa1,6.22,20,I=0.1(KNO3),E3bg,Approximate,O22,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3037,Cc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)",pKa1,6.19,25,I=0.1(KNO3),,,F3,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3037,Cc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)",pKa1,6.09,35,I=0.1(KNO3),,,F3,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3037,Cc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C6H6N4O/c1-4-2-5(11)10-6(9-4)7-3-8-10/h2-3H,1H3,(H,7,8,9)",pKa1,6.01,45,I=0.1(KNO3),,,F3,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3038,Cc1n[nH]c2nc(N)nc(=O)c-2n1,"InChI=1S/C6H6N6O/c1-2-8-3-4(12-11-2)9-6(7)10-5(3)13/h1H3,(H3,7,9,10,12,13)",pKaH1,1.14,20,"I=0.01, mixed constants",O5,Uncertain,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3038,Cc1n[nH]c2nc(N)nc(=O)c-2n1,"InChI=1S/C6H6N6O/c1-2-8-3-4(12-11-2)9-6(7)10-5(3)13/h1H3,(H3,7,9,10,12,13)",pKa1,6.95,20,"I=0.01, mixed constants",O5,Uncertain,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3039,NC(=O)c1cc2[nH]nnc2nc1N,"InChI=1S/C6H6N6O/c7-4-2(5(8)13)1-3-6(9-4)11-12-10-3/h1H,(H2,8,13)(H3,7,9,10,11,12)",pKa1,5.35,20,C=0.00025,O5,Approximate,A34,,,"1H-1,2,3-Triazolo[4,5-b]pyridine-6-carboxamide, 5-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3041,Cc1cnc(C(=O)O)cn1,"InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)",pKa1,2.85,,,O,,S12,,,"2-Pyrazinecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3042,ON=Cc1ncccc1O,"InChI=1S/C6H6N2O2/c9-6-2-1-3-7-5(6)4-8-10/h1-4,9-10H",pK(OH),8.1,25,C=0.04,E3bg,Uncertain,W36,,,"2-Pyridinecarbaldehyde oxime, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3043,O=C(NO)c1ccccn1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-3-1-2-4-7-5/h1-4,10H,(H,8,9)",pKa1,8.5,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,2-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,Picolinoylhydroxamic acid,serjeant,,A,, +serjeant3043,O=C(NO)c1ccccn1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-3-1-2-4-7-5/h1-4,10H,(H,8,9)",pKa1,8.7,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,2-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,Picolinoylhydroxamic acid,serjeant,,A,, +serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKa1,8.09,25,I=0.1(NaClO4),O5,Approximate,R48,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,A,, +serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKaH1,3.75,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,AH,, +serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKa1,7.6,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,A,, +serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKa1,8.3,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,A,, +serjeant3044,O=C(NO)c1cccnc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)",pKa1,8.3,not_stated,"C=0.04, I=0.1(KCl)",E3bg,Uncertain,H2,,,3-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",7,Nicotinohydroxamic acid,serjeant,,A,, +serjeant3045,O=C(NO)c1ccncc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-1-3-7-4-2-5/h1-4,10H,(H,8,9)",pKa1,7.85,25,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,G38,,,4-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Isonicotinoylhydroxamic acid,serjeant,,A,, +serjeant3045,O=C(NO)c1ccncc1,"InChI=1S/C6H6N2O2/c9-6(8-10)5-1-3-7-4-2-5/h1-4,10H,(H,8,9)",pKa1,7.8,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,4-Pyridinecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Isonicotinoylhydroxamic acid,serjeant,,A,, +serjeant3046,O=C1CNC2=CNC(=O)NC2=N1,"InChI=1S/C6H6N4O2/c11-4-2-7-3-1-8-6(12)10-5(3)9-4/h1,7H,2H2,(H2,8,9,10,11,12)",pKa1,5.84,20,I=0.01,O5,Approximate,A31,,,"pteridine-2,7(1H,3H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3047,O=C1CNc2[nH]cnc(=O)c2N1,"InChI=1S/C6H6N4O2/c11-3-1-7-5-4(10-3)6(12)9-2-8-5/h2H,1H2,(H,10,11)(H2,7,8,9,12)",pKa1,9.14,20,I=0.01,O5,Approximate,A31,,,"pteridine-4,6(1H,5H)-dione, 7,8-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3048,O=C1CNc2c([nH]cnc2=O)N1,"InChI=1S/C6H6N4O2/c11-3-1-7-4-5(10-3)8-2-9-6(4)12/h2,7H,1H2,(H2,8,9,10,11,12)",pKa1,8.45,20,C=0.002,E3bg,Approximate,A31,,,"pteridine-4,7(1H,8H)-dione, 5,6-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3049,O=C1Nc2nccnc2C(O)N1,"InChI=1S/C6H6N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2,5,11H,(H2,8,9,10,12)",pKa1,11.05,20,C=0.0001,O5,Approximate,A28,,,"pteridin-2(1H)-one, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3050,O=C1Nc2cncnc2NC1O,"InChI=1S/C6H6N4O2/c11-5-6(12)10-4-3(9-5)1-7-2-8-4/h1-2,6,12H,(H,9,11)(H,7,8,10)",pKa1,9.9,20,C=0.0001,O5,Approximate,A28,,,"pteridin-6(5H)-one, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",pKa1,7.9,20,Conditions not stated,E3bg/O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",pKa2,12.2,20,Conditions not stated,E3bg/O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",pKa1,7.9,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3051,Cn1c(=O)[nH]c2nc[nH]c2c1=O,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",pKa2,11.8,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",pKa1,8.45,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",pKa2,11.92,20,Conditions not stated,O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",pKa1,8.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3052,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",pKa2,11.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa1,8.42,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa2,>13,20,Conditions not stated,O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa1,8.4,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3053,Cn1cnc2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",pKa2,10.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)",pKa1,6.12,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)",pKa2,>13,20,Conditions not stated,O5,Uncertain,P55,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)",pKa1,5.9,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3054,Cn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)",pKa2,10.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3055,Cn1cc2[nH]c(=O)nc-2[nH]c1=O,"InChI=1S/C6H6N4O2/c1-10-2-3-4(9-6(10)12)8-5(11)7-3/h2H,1H3,(H2,7,8,9,11,12)",pKa1,7.94,20,C=0.0025,E3bg,Approximate,B128,,,"purine-2,8(1H,7H)-dione, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3056,Cn1c2nc(=O)[nH]c-2c[nH]c1=O,"InChI=1S/C6H6N4O2/c1-10-4-3(2-7-6(10)12)8-5(11)9-4/h2H,1H3,(H,7,12)(H,8,11)",pKa1,8.39,20,C=0.0025,E3bg,Approximate,B128,,,"purine-2,8(3H,7H)-dione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3057,Cn1c(=O)[nH]c2cnc(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa1,8.74,20,C=0.0020,E3bg,Approximate,B128,,,"purine-2,8(3H,7H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3057,Cn1c(=O)[nH]c2cnc(=O)[nH]c21,"InChI=1S/C6H6N4O2/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa2,11.5,20,C=0.0020,E3bg,Uncertain,B128,,,"purine-2,8(3H,7H)-dione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3058,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO,"InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2",pKa1,12.1,25,,E3bg,Very uncertain,M4,,,"1,6-Hexanediol, 2,2,3,3,4,4,5,5-octafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3058,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO,"InChI=1S/C6H6F8O2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16/h15-16H,1-2H2",pKa2,12.8,25,,E3bg,Very uncertain,M4,,,"1,6-Hexanediol, 2,2,3,3,4,4,5,5-octafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3059,O=C(O)Cc1cccs1,"InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)",pKa1,3.89,25,,,Uncertain,I3,,,"acetic acid, 2-(2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3060,O=S(O)c1ccccc1,"InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,1.29,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3060,O=S(O)c1ccccc1,"InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,2.76,25,I=0.005,E3bg,Uncertain,D23,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3060,O=S(O)c1ccccc1,"InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,1.84,25,Some oxidation said to occur on drying,E3bg,Uncertain,B180,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3060,O=S(O)c1ccccc1,"InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,2.16,25,Some oxidation said to occur on drying,E3bg,Uncertain,B180,,,Benzenesulfinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3061,Cc1csc(C(=O)O)c1,"InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)",pKa1,3.59,25,"C=0.005, mixed constant +Value in mixed solvent also given",E3bg,Approximate,B188,,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3061,Cc1csc(C(=O)O)c1,"InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)",pKa1,3.56,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3061,Cc1csc(C(=O)O)c1,"InChI=1S/C6H6O2S/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)",pKa1,3.76,25,C=0.01,,,I3,,,"2-Thiophenecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3062,Cc1ccc(C(=O)O)s1,"InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)",pKa1,3.7,25,"C=0.005, mixed constant",E3bg,Approximate,B188,Value in mixed solvent is also given,,"2-Thiophenecarboxylic acid, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3062,Cc1ccc(C(=O)O)s1,"InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)",pKa1,3.76,25,"C=0.005, mixed constant",,,I3,,,"2-Thiophenecarboxylic acid, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3063,O=[Se](O)c1ccccc1,"InChI=1S/C6H6O2Se/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",pKa1,4.7,25,"I=0.005, in 4% methanolic solution",E3bg,Approximate,D23,,,Benzeneseleninic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,methanolic +serjeant3064,Cc1ccc(C(=O)O)[se]1,"InChI=1S/C6H6O2Se/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)",pKa1,3.82,25,,,,S99,,,"2-Selenofurancarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3065a,[C@@H]12C(NC([C@H]2NC(C1)=O)=O)=O,"InChI=1S/C6H6N2O3/c9-3-1-2-4(7-3)6(11)8-5(2)10/h2,4H,1H2,(H,7,9)(H,8,10,11)/t2-,4+/m1/s1",pKa1,8.15,,,E3bg,Uncertain,C62,,,"3,6-Diazabicyclo[3.3.0]octane-2,4,7-trione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3066,COC(=O)c1cnc(=O)[nH]c1,"InChI=1S/C6H6N2O3/c1-11-5(9)4-2-7-6(10)8-3-4/h2-3H,1H3,(H,7,8,10)",pKaH1,0.65,,Conditions not stated,,Uncertain,S136,,,"Methyl (1,2-dihydro-2-oxopyrimidin-5-yl)carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3066,COC(=O)c1cnc(=O)[nH]c1,"InChI=1S/C6H6N2O3/c1-11-5(9)4-2-7-6(10)8-3-4/h2-3H,1H3,(H,7,8,10)",pKa1,7.29,,Conditions not stated,,Uncertain,S136,,,"Methyl (1,2-dihydro-2-oxopyrimidin-5-yl)carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3067,Nc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2",pKa1,7.81,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-amino-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3068,Nc1cc[n+]([O-])cc1C(=O)O,"InChI=1S/C6H6N2O3/c7-5-1-2-8(11)3-4(5)6(9)10/h1-3H,7H2,(H,9,10)",pK(N+-OH),3.98,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3069,O=C1Nc2cnc(=O)[nH]c2NC1O,"InChI=1S/C6H6N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1,5,12H,(H,8,11)(H2,7,9,10,13)",pKa1,9.44,20,C=0.0001,O5,Approximate,A28,,,"pteridine-2,6(1H,5H)-dione, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3069,O=C1Nc2cnc(=O)[nH]c2NC1O,"InChI=1S/C6H6N4O3/c11-4-5(12)9-3-2(8-4)1-7-6(13)10-3/h1,5,12H,(H,8,11)(H2,7,9,10,13)",pKa2,11.5,20,C=0.0001,O5,Approximate,A28,,,"pteridine-2,6(1H,5H)-dione, 7,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3070,O=C1CNc2[nH]c(=O)[nH]c(=O)c2N1,"InChI=1S/C6H6N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H2,(H,8,11)(H3,7,9,10,12,13)",pKa1,7.07,20,I=0.01,O5,Approximate,A31,,,"pteridine-2,4,6(1H,3H,5H)-trione, 7,8-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3071,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O,"InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)",pKa1,5.75,not_stated,Mixed constants,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3071,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O,"InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)",pKa2,10.6,not_stated,Mixed constants,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3072,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)",pKa1,6.2,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3072,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)",pKa1,5.75,not stated,Mixed constants,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3072,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)",pKa2,>12,not stated,Mixed constants,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3073,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)",pKaH1,5.5,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant3073,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)",pKa1,10.6,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3073,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)",pKaH1,5.6,not_stated,Mixed constants,O5,Uncertain,D38,,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant3073,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21,"InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)",pKa1,10.3,not_stated,Mixed constants,O5,Uncertain,D38,,,"purine-2,6,8(1H,3H,7H)-trione, 7-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3074,COc1ccc(C(=O)O)s1,"InChI=1S/C6H6O3S/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)",pKa1,3.8,25,"C=0.005, mixed constant +Value in mixed solvent also given",E3bg,Approximate,B188,,,5-methoxy-2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3075,O=C(O)Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa1,4.31,not_stated,,O5,Uncertain,F22,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3075,O=C(O)Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa2,9.97,not_stated,,O5,Uncertain,F22,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3075,O=C(O)Cc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa3,ca 14.2,not_stated,,O5,Uncertain,F22,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3076,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,"InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)",pKaH1,4.25,,Conditions not stated,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3076,Cc1nc(C(=O)O)c(C(=O)O)[nH]1,"InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)",pKa1,8.28,,Conditions not stated,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3077,COC(=O)c1cc(=O)[nH]c(=O)[nH]1,"InChI=1S/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)",pKa1,7.93,25,Titrant (CH3)4 NOH,E3bg,Approximate,J16,,,"Methyl (1,2,3,6-tetrahydro-2,6-dioxopyrimidin-4-yl)carboxylate","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Methyl orotate,serjeant,,A,, +serjeant3078,Cn1c(=O)cc(C(=O)O)[nH]c1=O,"InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)",pKa1,<1,,,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3078,Cn1c(=O)cc(C(=O)O)[nH]c1=O,"InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)",pKa2,10.52,,,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3079,Cn1c(C(=O)O)cc(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c1-8-3(5(10)11)2-4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)",pKa1,0.7,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic-acid, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3079,Cn1c(C(=O)O)cc(=O)[nH]c1=O,"InChI=1S/C6H6N2O4/c1-8-3(5(10)11)2-4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)",pKa2,9.82,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic-acid, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3080,O=S(=O)(O)c1ccccc1O,"InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,9.35,25,"I=0.1(KCl), concentration constant",E3bg,Uncertain,A1,,,"benzenesulfonic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3081,O=S(=O)(O)c1ccc(O)cc1,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,8.95,25,"I=0.1 (KCl), concentration constant",E3bg,Uncertain,A1,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3081,O=S(=O)(O)c1ccc(O)cc1,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,8.56,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3081,O=S(=O)(O)c1ccc(O)cc1,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,8.97,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3081,O=S(=O)(O)c1ccc(O)cc1,"InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)",pKa2,9.52,25,"I=0.5(KNO3), mixed constant",O5,Uncertain,W12,,,"benzenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa2,8.26,20,I=0.1(KNO3),E3bg,Approximate,B30,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa3,12.8,20,I=0.1(KNO3),E3bg,Uncertain,B30,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa2,8.5,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-25, +serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa3,12.8,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20-25, +serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa2,8.26,30,"I=0.1 (KCl), mixed constants +Data from potassium salt",E3bg,Approximate,M112,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa3,12.16,30,"I=0.1 (KCl), mixed constants +Data from potassium salt",E3bg,Approximate,M112,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa2,8.1,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3082,O=S(=O)(O)c1ccc(O)c(O)c1,"InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)",pKa3,12.2,25,"I=0.1 (KCl), concentration constants",E3bg & O5,Uncertain,A1,,,"benzenesulfonic acid, 3,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3083,O=S(=O)(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C6H6O6S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,7-9H,(H,10,11,12)",pKa2,8.39,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B27,,,"benzenesulfonic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3083,O=S(=O)(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C6H6O6S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,7-9H,(H,10,11,12)",pKa3,11.4,20,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,B27,,,"benzenesulfonic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3086,NC(=S)c1ccccn1,"InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",pKa1,12.55,25,C=0.0001,O5,Approximate,T42,,,2-Pyridinecarbothioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5,Picolinethioamide,serjeant,,A,, +serjeant3086,NC(=S)c1ccccn1,"InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",pKa1,12.44,25,"C=0.0001, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,2-Pyridinecarbothioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",5,Picolinethioamide,serjeant,,A,25 (assumed), +serjeant3088,S=C1NCc2nccnc2N1,"InChI=1S/C6H6N4S/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)",pKa1,10.95,20,C=0.0001,O5,Approximate,A30,,,"pteridine-2(1H)-thione, 3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3089,Cn1cnc2nc[nH]c2c1=S,"InChI=1S/C6H6N4S/c1-10-3-9-5-4(6(10)11)7-2-8-5/h2-3H,1H3,(H,7,8)",pKa1,8.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 1-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3090,Cc1nc2nc[nH]c2c(=S)[nH]1,"InChI=1S/C6H6N4S/c1-3-9-5-4(6(11)10-3)7-2-8-5/h2H,1H3,(H2,7,8,9,10,11)",pKa1,8.2,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3091,Cn1cnc2nc[nH]c(=S)c21,"InChI=1S/C6H6N4S/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)",pKa1,7.9,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 7-methyl-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3092,Cc1nc2nc[nH]c(=S)c2[nH]1,"InChI=1S/C6H6N4S/c1-3-9-4-5(10-3)7-2-8-6(4)11/h2H,1H3,(H2,7,8,9,10,11)",pKa1,7.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 8-methyl-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3093,Cn1cnc2c(=S)[nH]cnc21,"InChI=1S/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)",pKa1,7.8,not_stated,Mixed constant (?),O5,Uncertain,B66,,,"purine-6(1H)-thione, 9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3094,Cn1cnc(=S)c2[nH]cnc21,"InChI=1S/C6H6N4S/c1-10-3-9-6(11)4-5(10)8-2-7-4/h2-3H,1H3,(H,7,8)",pKa1,7.8,not_stated,Mixed constant(?),O5,Uncertain,B66,,,"purine-6(3H)-thione, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3095,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,9.75,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3095,Nc1ccccc1O,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,10.05,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"phenol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3096,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.86,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3096,Nc1cccc(O)c1,"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2",pKa1,9.96,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"phenol, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3097,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.46,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3097,Nc1ccc(O)cc1,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",pKa1,10.44,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3098,NNC(=O)c1cccnc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",pKa1,11.49,,,O,,T44,,,"3-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Nicotinic acid hydrazide,serjeant,,A,, +serjeant3099,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKaH1,1.75,,,O,,Z14,,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Isonicotinic acid hydrazide,serjeant,,AH,, +serjeant3099,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa1,3.57,,,O,,Z14,,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Isonicotinic acid hydrazide,serjeant,,A,, +serjeant3099,NNC(=O)c1ccncc1,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",pKa2,10.75,,,O,,Z14,,,"4-Pyridinecarboxamide, 2'-amino-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Isonicotinic acid hydrazide,serjeant,,A,, +serjeant3100,N#CCNc1c(N)nc[nH]c1=O,"InChI=1S/C6H7N5O/c7-1-2-9-4-5(8)10-3-11-6(4)12/h3,9H,2H2,(H3,8,10,11,12)",pKa1,9.79,20,C=0.01,E3bg,Approximate,B136,,,"ethanenitrile, 2-(4-amino-1,6-dihydro-6-oxo-5-pyrimidinyl)amino-",['manual_inconsistent'],1,"Pyrimidine, 4-amino-5-cyanomethylamino-6-hydroxy",serjeant,,A,, +serjeant3101,Cc1nn2c(C)n[nH]c2nc1=O,"InChI=1S/C6H7N5O/c1-3-5(12)7-6-9-8-4(2)11(6)10-3/h1-2H3,(H,7,9,12)",pKa1,5.85,25,C=0.013,E3bg,Approximate,K9,,,"1,2,4-Triazolo[4,3-b]-1,2,4-triazin-7(1H)-one, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3102a,[C@@H]12C(NC([C@H]2CC1)=O)=O,"InChI=1S/C6H7NO2/c8-5-3-1-2-4(3)6(9)7-5/h3-4H,1-2H2,(H,7,8,9)/t3-,4+",pKa1,9.63,,Conditions not stated,E3bg,Uncertain,C62,,,"3-Azabicyclo[3.2.0]heptane-2,4-dione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3103,Nc1cccc(O)c1O,"InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2",pKaH1,7.7,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3103,Nc1cccc(O)c1O,"InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2",pKa1,10.5,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3103,Nc1cccc(O)c1O,"InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2",pKa2,11.9,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3104,Nc1ccc(O)c(O)c1,"InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2",pKaH1,8.12,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3104,Nc1ccc(O)c(O)c1,"InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2",pKa1,10.65,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3104,Nc1ccc(O)c(O)c1,"InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2",pKa2,12.11,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3105,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKaH1,8.09,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3105,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKa1,9.35,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3105,Nc1c(O)cccc1O,"InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2",pKa2,11.58,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3106,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKaH1,7.91,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3106,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKa1,9.16,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3106,Nc1ccc(O)cc1O,"InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2",pKa2,11.24,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3107,Nc1cc(O)cc(O)c1,"InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2",pKaH1,7.88,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant3107,Nc1cc(O)cc(O)c1,"InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2",pKa1,9.23,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3107,Nc1cc(O)cc(O)c1,"InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2",pKa2,11.16,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa1,10.18,14,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa2,11.3,14,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa1,10.05,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa2,11.25,22,"I=0.1 (KCl), mixed constants",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKaH1,8.01,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa1,10.05,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3108,Nc1cc(O)ccc1O,"InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2",pKa2,11.25,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-amino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3109,Cc1cc[nH]c1C(=O)O,"InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,5.1,,,E,,S55,,,"2-Pyrrolecarboxylic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3110,Cc1c[nH]c(C(=O)O)c1,"InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9)",pKa1,4.6,,,E,,S55,,,"2-Pyrrolecarboxylic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3111,Cc1ccc(C(=O)O)[nH]1,"InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,4.88,25,C=0.01,E3bg,Approximate,F43,,,"2-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3111,Cc1ccc(C(=O)O)[nH]1,"InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,5,,C=0.01,E,,S55,,,"2-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3112,Cc1[nH]ccc1C(=O)O,"InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)",pKa1,5.8,,Conditions not stated,E,,S55,,,"3-Pyrrolecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3112,Cc1[nH]ccc1C(=O)O,"InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)",pKa1,5.75,,Conditions not stated,,Uncertain,K22,,,"3-Pyrrolecarboxylic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3113,Cc1c[nH]cc1C(=O)O,"InChI=1S/C6H7NO2/c1-4-2-7-3-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,5.65,,,E,,S55,,,"3-Pyrrolecarboxylic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3114,Cc1cc(C(=O)O)c[nH]1,"InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)",pKa1,5.35,,,E,,S55,,,"3-Pyrrolecarboxylic acid, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3115,CNc1[nH]c(=O)cnc1C=O,"InChI=1S/C6H7N3O2/c1-7-6-4(3-10)8-2-5(11)9-6/h2-3H,1H3,(H2,7,9,11)",pKa1,6.44,20,C=0.0025,E3bg,Approximate,B136,,,"2-Pyrazinecarbaldehyde, 4,5-dihydro-3-methylamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3116,COc1nc(=O)c2c(nnn2C)[nH]1,"InChI=1S/C6H7N5O2/c1-11-3-4(9-10-11)7-6(13-2)8-5(3)12/h1-2H3,(H,7,8,12)",pKa1,7.17,20,C=0.000039,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 5-methoxy-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3117,COc1nc2nn(C)nc2c(=O)[nH]1,"InChI=1S/C6H7N5O2/c1-11-9-3-4(10-11)7-6(13-2)8-5(3)12/h1-2H3,(H,7,8,10,12)",pKa1,7.69,20,C=0.000039,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 5-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3118,O=[PH](O)c1ccccc1,"InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8)",pKa1,1.75,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,Phenylphosphinic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.83,25,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.835,25.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,9,0.2,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.97,5,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.93,10,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.9,15,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.86,20,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.81,30,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.79,35,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.78,40,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.77,45,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.77,50,,E3bg,Approximate,B143,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.855,19.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.85,20,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.823,25.9,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.805,33,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.795,33.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.788,36.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.788,38,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3119,OB(O)c1ccccc1,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",pKa1,8.767,38.5,,E3bg,Approximate,E6,,,Benzeneboronic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3120,O=C(O)CNc1cc[nH]c(=O)n1,"InChI=1S/C6H7N3O3/c10-5(11)3-8-4-1-2-7-6(12)9-4/h1-2H,3H2,(H,10,11)(H2,7,8,9,12)",pKa2,4.4,,,O5,Uncertain,J8,,,"acetic acid, 2-(1,2-dihydro-2-oxo-4-pyrimidinyl)amino-",['manual_inconsistent'],1,"Pyrimidine, 4-carboxymethylamino-2-hydroxy",serjeant,,A,, +serjeant3120,O=C(O)CNc1cc[nH]c(=O)n1,"InChI=1S/C6H7N3O3/c10-5(11)3-8-4-1-2-7-6(12)9-4/h1-2H,3H2,(H,10,11)(H2,7,8,9,12)",pKa3,12.6,,,O5,Uncertain,J8,,,"acetic acid, 2-(1,2-dihydro-2-oxo-4-pyrimidinyl)amino-",['manual_inconsistent'],1,"Pyrimidine, 4-carboxymethylamino-2-hydroxy",serjeant,,A,, +serjeant3121,Cn1c(C(N)=O)cc(=O)[nH]c1=O,"InChI=1S/C6H7N3O3/c1-9-3(5(7)11)2-4(10)8-6(9)12/h2H,1H3,(H2,7,11)(H,8,10,12)",pKa1,9.1,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxamide, 1,2,3,6-tetrahydro-3-methyl-2,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3122,O=P(O)(O)c1ccccc1,"InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa2,7.43,25,I=0.009-1.8,"E3bg, R4",Approximate,M34,,,Phenylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3123,O=[As](O)(O)c1ccccc1,"InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)",pKa1,3.65,25,C=0.01,E3bg,Approximate,E10,,,Phenylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3123,O=[As](O)(O)c1ccccc1,"InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)",pKa2,8.77,25,C=0.01,E3bg,Approximate,E10,,,Phenylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3125,CCOC(=O)c1n[nH]c(=O)[nH]c1=O,"InChI=1S/C6H7N3O4/c1-2-13-5(11)3-4(10)7-6(12)9-8-3/h2H2,1H3,(H2,7,9,10,12)",pKa1,6.34,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"Ethyl 2,3,4,5-tetrahydro-3,5-dioxo-1,2,4-triazine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3126,CN1C(=O)C(=NO)C(=O)N(C)C1=O,"InChI=1S/C6H7N3O4/c1-8-4(10)3(7-13)5(11)9(2)6(8)12/h13H,1-2H3",pKa1,4.72,,Conditions not stated,O5,Uncertain,T13,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-hydroxyimino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3127,CCOc1nc(=O)[nH]cc1[N+](=O)[O-],"InChI=1S/C6H7N3O4/c1-2-13-5-4(9(11)12)3-7-6(10)8-5/h3H,2H2,1H3,(H,7,8,10)",pKa1,6.6,20,C=0.0025,E3bg,Uncertain,B129,,,"pyrimidin-2(1H)-one, 4-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3128,CCOc1nc(=O)c([N+](=O)[O-])c[nH]1,"InChI=1S/C6H7N3O4/c1-2-13-6-7-3-4(9(11)12)5(10)8-6/h3H,2H2,1H3,(H,7,8,10)",pKa1,4.88,20,C=0.0025,E3bg,Approximate,B129,,,"pyrimidin-4(1H)-one, 2-ethoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3131a,Cl[C@@]1([C@@](C1)(C(=O)O)C)C(=O)O,"InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6+/m0/s1",pKa1,2.92,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3131a,Cl[C@@]1([C@@](C1)(C(=O)O)C)C(=O)O,"InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6+/m0/s1",pKa2,5.25,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3131b,Cl[C@]1([C@@](C1)(C(=O)O)C)C(=O)O,"InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1",pKa1,2.72,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3131b,Cl[C@]1([C@@](C1)(C(=O)O)C)C(=O)O,"InChI=1S/C6H7ClO4/c1-5(3(8)9)2-6(5,7)4(10)11/h2H2,1H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1",pKa2,4.27,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 2-chloro-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa2,6.28,25,I=0.01-2.0,"E3bg, R4",Approximate,M34,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,, +serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa1,1.46,25,"C=0.005, I<0.025, mixed constants",E3bg,Uncertain,M57,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,, +serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa2,6.29,25,"C=0.005, I<0.025, mixed constants",E3bg,Uncertain,M57,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,, +serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa1,1,26,"C=0.1, I=0.1, mixed constants",E3bg,Uncertain,C31,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,, +serjeant3132,O=P(O)(O)Oc1ccccc1,"InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa2,5.88,26,"C=0.01, I=0.1 +pk1 was determined in 10% dioxan-water. +Value corrected to 100% water",E3bg,Approximate,C31,,,Phenyl dihydrogen phosphate,['manual_inconsistent'],1,Phenylphosphate,serjeant,,A,26 (assumed), +serjeant3133,O=[As](O)(O)c1ccccc1O,"InChI=1S/C6H7AsO4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa1,4.04,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3133,O=[As](O)(O)c1ccccc1O,"InChI=1S/C6H7AsO4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa2,7.92,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3133,O=[As](O)(O)c1ccccc1O,"InChI=1S/C6H7AsO4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa3,13.27,25,C=0.01,O5,Uncertain,E10,,,"phenylarsonic acid, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant3134,O=[As](O)(O)c1ccc(O)cc1,"InChI=1S/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa1,3.85,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3134,O=[As](O)(O)c1ccc(O)cc1,"InChI=1S/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa2,8.63,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3134,O=[As](O)(O)c1ccc(O)cc1,"InChI=1S/C6H7AsO4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4,8H,(H2,9,10,11)",pKa3,10.13,25,C=0.01,O5,Approximate,E10,,,"phenylarsonic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant3135,O=[As](O)(O)c1ccc(O)cc1O,"InChI=1S/C6H7AsO5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3,8-9H,(H2,10,11,12)",pKa1,4.11,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3135,O=[As](O)(O)c1ccc(O)cc1O,"InChI=1S/C6H7AsO5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3,8-9H,(H2,10,11,12)",pKa2,7.98,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3135,O=[As](O)(O)c1ccc(O)cc1O,"InChI=1S/C6H7AsO5/c8-4-1-2-5(6(9)3-4)7(10,11)12/h1-3,8-9H,(H2,10,11,12)",pKa3,9.82,25,C=0.01,E3bg,Approximate,E10,,,"phenylarsonic acid, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3136,O=C1CCC(=O)N1CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H7N3O6/c10-5-1-2-6(11)7(5)3-4(8(12)13)9(14)15/h4H,1-3H2",pKa1,2.92,20,,O5,Approximate,T58a,,,"2,5-Pyrrolidinedione, 1-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3137,N#CCCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H7N5O8/c7-3-1-2-6(10(16)17,11(18)19)4-5(8(12)13)9(14)15/h5H,1-2,4H2",pKa1,0.9,20,"In aq.HClO4, Ho scale",O6,Uncertain,T58a,,,"hexanenitrile, 4,4,6,6-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3138,O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H7N3O10/c10-4(11)1-3(5(12)13)2-6(7(14)15,8(16)17)9(18)19/h3H,1-2H2,(H,10,11)(H,12,13)",pKa1,3.03,25,C=0.01,E3bg,Uncertain,F5,,,"butanedioic acid, 2-(2,2,2-trinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3138,O=C(O)CC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H7N3O10/c10-4(11)1-3(5(12)13)2-6(7(14)15,8(16)17)9(18)19/h3H,1-2H2,(H,10,11)(H,12,13)",pKa2,4.42,25,C=0.01,E3bg,Uncertain,F5,,,"butanedioic acid, 2-(2,2,2-trinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3139,CC(=O)OC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H7N3O10/c1-3(10)19-4(5(11)12)2-6(7(13)14,8(15)16)9(17)18/h4H,2H2,1H3,(H,11,12)",pKa1,2.02,25,C=0.01,E3bg,Approximate,F5,,,"butanoic acid, 2-acetoxy-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3140,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKaH1,3,20,,E3bg,Uncertain,D8,,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3140,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,6.59,20,,E3bg,Uncertain,D8,,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3140,Nc1ccccc1S,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",pKa1,6.5,25,,E,Uncertain,V13,,,"benzenethiol, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3141,SCc1ccccn1,"InChI=1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2",pKa1,8.82,25,1% ethanol,E3bg,Uncertain,K57,,,"methanethiol, 2-pyridyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant3142,Cc1cc(C(=O)O)nn1C,"InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)",pKa1,4.24,,room temp. C=0.01,E3bg,Uncertain,H1,,,"3-Pyrazolecarboxylic acid, 1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3143,Cc1cc(C(=O)O)n(C)n1,"InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)",pKa1,3.31,,room temp. C=0.01,E3bg,Uncertain,H1,,,"5-Pyrazolecarboxylic acid, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3144,CCc1c[nH]c(=O)[nH]c1=O,"InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)",pKa1,9.9,20,,O5,Uncertain,S138,,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3145,CNc1[nH]c(=O)cnc1C(N)=O,"InChI=1S/C6H8N4O2/c1-8-6-4(5(7)12)9-2-3(11)10-6/h2H,1H3,(H2,7,12)(H2,8,10,11)",pKa1,7.48,20,C=0.0025,E3bg,Approximate,B136,,,"2-Pyrazinecarboxamide, 4,5-dihydro-3-methylamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3146,CC(=O)N1C(=O)NC(=O)C1C,"InChI=1S/C6H8N2O3/c1-3-5(10)7-6(11)8(3)4(2)9/h3H,1-2H3,(H,7,10,11)",pKa1,7.2,not_stated,I=0.1,O5,Uncertain,S110,,,"imidazolidine-2,4-dione, 1-acetyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3147,O=c1[nH]cc(CCO)c(=O)[nH]1,"InChI=1S/C6H8N2O3/c9-2-1-4-3-7-6(11)8-5(4)10/h3,9H,1-2H2,(H2,7,8,10,11)",pKa1,9.68,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidine-2,4(1H,3H)-dione, 5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3148,CC(=O)NC1CC(=O)NC1=O,"InChI=1S/C6H8N2O3/c1-3(9)7-4-2-5(10)8-6(4)11/h4H,2H2,1H3,(H,7,9)(H,8,10,11)",pKa1,8.85,,Conditions not stated,E3bg,Uncertain,C62,,,"2,5-Pyrrolidinedione, 3-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3149,CN1C(=N)C(=NO)C(=O)N(C)C1=O,"InChI=1S/C6H8N4O3/c1-9-4(7)3(8-13)5(11)10(2)6(9)12/h7,13H,1-2H3",pKa1,not_stated,,Titration of Na-salt,E3bg,Very uncertain,B176,,,"pyrimidine-2,4(1H,3H)-dione, 5-hydroxyimino-6-imino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3151a,[Se]1[C@H](CC[C@H]1C(=O)O)C(=O)O,"InChI=1S/C6H8O4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa1,3.24,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S132,,,"2,5-Selenacyclopentanedicarboxylic acid","['OPSIN_name1', 'manual_only_one']",2,"2,5-Tetrahydroselenoledicarboxylic acid",serjeant,,A,, +serjeant3151a,[Se]1[C@H](CC[C@H]1C(=O)O)C(=O)O,"InChI=1S/C6H8O4Se/c7-5(8)3-1-2-4(11-3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4+",pKa2,4.47,25,"C=0.003, I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S132,,,"2,5-Selenacyclopentanedicarboxylic acid","['OPSIN_name1', 'manual_only_one']",2,"2,5-Tetrahydroselenoledicarboxylic acid",serjeant,,A,, +serjeant3152,CC(=O)OC(C(=O)O)C(C)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H8N2O8/c1-3(9)16-4(5(10)11)6(2,7(12)13)8(14)15/h4H,1-2H3,(H,10,11)",pKa1,1.85,25,C=0.01,E3bg,Uncertain,F5,,,"butanoic acid, 2-acetoxy-3,3-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3153,CC(=O)NC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H8N4O9/c1-3(11)7-4(5(12)13)2-6(8(14)15,9(16)17)10(18)19/h4H,2H2,1H3,(H,7,11)(H,12,13)",pKaH1,2.35,25,"C=0.01 +Decomposition reported, see No.2409",E3bg,Very uncertain,F5,,,"butanoic acid, 2-acetylamino-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3153,CC(=O)NC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O,"InChI=1S/C6H8N4O9/c1-3(11)7-4(5(12)13)2-6(8(14)15,9(16)17)10(18)19/h4H,2H2,1H3,(H,7,11)(H,12,13)",pKa1,3.43,25,"C=0.01 +Decomposition reported, see No.2409",E3bg,Very uncertain,F5,,,"butanoic acid, 2-acetylamino-4,4,4-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3154,CN(C)c1cc[nH]c(=O)n1,"InChI=1S/C6H9N3O/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKaH1,4.15,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3154,CN(C)c1cc[nH]c(=O)n1,"InChI=1S/C6H9N3O/c1-9(2)5-3-4-7-6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,12.8,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3155,CNc1ccn(C)c(=O)n1,"InChI=1S/C6H9N3O/c1-7-5-3-4-9(2)6(10)8-5/h3-4H,1-2H3,(H,7,8,10)",pKa1,4.4,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 1-methyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.014,25,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.299,5,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.32,10,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.343,15,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.365,20,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.427,30,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.452,35,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.481,40,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3156,CC(C)C(C#N)C(=O)O,"InChI=1S/C6H9NO2/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H,8,9)",pKa1,2.511,45,,C2,Reliable,I26,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3157,CC(C)=CC(=O)C=NO,"InChI=1S/C6H9NO2/c1-5(2)3-6(8)4-7-9/h3-4,9H,1-2H3",pKa1,8.9,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"3-Pentenal oxime, 4-methyl-2-oxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH2,2,15,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,6.371,15,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,9.67,15,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH2,2.061,40,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,5.992,40,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,9.082,40,"I=0.2(KNO3), mixed constants",E3bg,Approximate,R7,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,6.05,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,9.16,25,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,5.87,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,8.85,35,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKaH1,5.6,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa1,8.6,45,I=0.12(KCl),"E3bg, R3f",Approximate,C39,Thermodynamic quantities are derived from the results, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3158,NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",pKa2,14.37,25,"In ao. KOH, H_ scale",O7,Uncertain,Y3,, Other values in D47 H17 and J5,"propanoic acid, 2-amino-3-(4-imidazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH +serjeant3159,NC(Cn1cccn1)C(=O)O,"InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)",pKa1,2.2,,Conditions not stated,,Uncertain,N33,,,"propanoic acid, 2-amino-3-(1-pyrazolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3160,Nc1nc(=O)[nH]cc1CCO,"InChI=1S/C6H9N3O2/c7-5-4(1-2-10)3-8-6(11)9-5/h3,10H,1-2H2,(H3,7,8,9,11)",pKaH1,4.52,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3160,Nc1nc(=O)[nH]cc1CCO,"InChI=1S/C6H9N3O2/c7-5-4(1-2-10)3-8-6(11)9-5/h3,10H,1-2H2,(H3,7,8,9,11)",pKa1,13,,Conditions not stated,O5,Uncertain,F21,,,"pyrimidin-2(1H)-one, 4-amino-5-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3162,Cc1cc(NO)nc(=O)n1C,"InChI=1S/C6H9N3O2/c1-4-3-5(8-11)7-6(10)9(4)2/h3,11H,1-2H3,(H,7,8,10)",pKaH1,3.65,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3162,Cc1cc(NO)nc(=O)n1C,"InChI=1S/C6H9N3O2/c1-4-3-5(8-11)7-6(10)9(4)2/h3,11H,1-2H3,(H,7,8,10)",pKa1,10.7,,Conditions not stated,O5,Uncertain,J7,,,"pyrimidin-2(1H)-one, 4-hydroxyamino-1,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3163,CC(C)c1n[nH]c(=O)[nH]c1=O,"InChI=1S/C6H9N3O2/c1-3(2)4-5(10)7-6(11)9-8-4/h3H,1-2H3,(H2,7,9,10,11)",pKa1,7.45,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3164,CCCc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C6H9N3O2/c1-2-3-4-5(10)7-6(11)9-8-4/h2-3H2,1H3,(H2,7,9,10,11)",pKa1,7.5,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3165,Cn1ccc(NNC(N)=O)nc1=O,"InChI=1S/C6H9N5O2/c1-11-3-2-4(8-6(11)13)9-10-5(7)12/h2-3H,1H3,(H3,7,10,12)(H,8,9,13)",pKa1,3.1,,Conditions not stated,O5,Uncertain,J8,,,"pyrimidin-2(1H)-one, 1-methyl-4-semicarbazido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3166,CN(C=O)c1c(N)[nH]c(N)nc1=O,"InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)",pKa1,3.8,,Conditions not stated,E3bg,Uncertain,H3,,,"pyrimidin-4(1H)-one, 2,6-diamino-5-(N-methylformamido)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3167,CCC1(C)OC(=O)NC1=O,"InChI=1S/C6H9NO3/c1-3-6(2)4(8)7-5(9)10-6/h3H2,1-2H3,(H,7,8,9)",pKa1,6.1,,Conditions not stated,O5,Uncertain,B189,,,"oxazolidine-2,4-dione, 5-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3168,CC1(C(=O)O)CC=CN1O,"InChI=1S/C6H9NO3/c1-6(5(8)9)3-2-4-7(6)10/h2,4,10H,3H2,1H3,(H,8,9)",pKa1,2.95,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrroline-5-carboxylic acid, 1-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3169,ON=C1CCCC(=NO)C1=NO,"InChI=1S/C6H9N3O3/c10-7-4-2-1-3-5(8-11)6(4)9-12/h10-12H,1-3H2",pKa1,8,25,"C=0.01, I=0.1 (KCl)",E3bg,Uncertain,J11,,,"1,2,3-Cyclohexanetrione trioxime",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3170,Cn1c(NO)cc(=O)n(C)c1=O,"InChI=1S/C6H9N3O3/c1-8-4(7-12)3-5(10)9(2)6(8)11/h3,7,12H,1-2H3",pKa1,9.58,20,C=0.001,E3bg,Approximate,P51,,,"pyrimidine-2,6(1H,3H)-dione, 4-hydroxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3171,CCOC(=O)C(Br)C=O,"InChI=1S/C5H7BrO3/c1-2-9-5(8)4(6)3-7/h3-4H,2H2,1H3",pKa1,8.5,,,KIN,Uncertain,B47,,,Ethyl 2-bromo-3-oxopropanoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3172,CCOC(=O)/C(=N/O)C(C)=O,"InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5+",pKa1,7.2,30,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,E18,,,Ethyl 2-hydroxyimino-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3173,CC(=O)OCC(=O)C=NO,"InChI=1S/C5H7NO4/c1-4(7)10-3-5(8)2-6-9/h2,9H,3H2,1H3",pKa1,8.72,25,"C=0.0025-0.005, I=0.1(KNO3) probably a mixed constant",E,,U9,,,3-Hydroxyimino-2-oxopropyl acetate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3174,N#CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H9N3O4/c7-5-3-1-2-4-6(8(10)11)9(12)13/h6H,1-4H2",pKa1,5,20,,O5,Approximate,T58a,,,"hexanenitrile, 6,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKaH1,0.8,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Uncertain,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,AH,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.71,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Uncertain,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.47,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Approximate,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,9.71,20,"C=0.008, I=0.1(KCl), concentration constants",E3bg,Approximate,I15,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.65,20,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.94,20,Molality scale,E1b,Reliable,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.334,20,Molality scale,E1b,Reliable,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.9,20,I=0.1(KNO3),E3bg,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.5,20,I=0.1(KNO3),E3bg,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,9.73,20,I=0.1(KNO3),E3bg,Approximate,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.7,20,I=1.0 [(CH3)4NCl],E3bh,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.4,20,I=1.0 [(CH3)4NCl],E3bh,Uncertain,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,9.67,20,concentration constants,E3bh,Approximate,A55,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,20 (assumed), +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,2.3,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,3,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.76,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.69,0,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.65,10,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.66,30,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,1.69,40,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.953,0,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.948,10,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.956,30,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,2.978,40,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.594,0,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.454,10,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3175,COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa3,10.23,30,Molality scale,E1b,Approximate,H57,Thermodynamic quantities are derived from the results,,"3-Azapentanedioic acid, 3-carboxymethyl-",['manual_inconsistent'],1,Nitrilotriacetic acid,serjeant,,A,, +serjeant3176,O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O,"InChI=1S/C6H9NO7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",pKa2,2.57,25,"I=1.0(KCl), concentration constants",E3bg,Approximate,C19,,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Nitrilotriacetic acid N-oxide,serjeant,,A,, +serjeant3176,O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O,"InChI=1S/C6H9NO7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",pKa3,7.89,25,"I=1.0(KCl), concentration constants",E3bg,Approximate,C19,,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Nitrilotriacetic acid N-oxide,serjeant,,A,, +serjeant3176,O=C(O)C[N+]([O-])(CC(=O)O)CC(=O)O,"InChI=1S/C6H9NO7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",pKa1,<2,25,"I=1.0(KCl), concentration constants",E3bg,Approximate,C19,,,"3-Azapentanedioic acid, 3-oxide, 3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Nitrilotriacetic acid N-oxide,serjeant,,A,25 (assumed), +serjeant3177,NC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H9N5O9/c7-4(12)1-2-6(10(17)18,11(19)20)3-5(8(13)14)9(15)16/h5H,1-3H2,(H2,7,12)",pKa1,1.16,20,,O5,Approximate,T58a,,,"hexanamide, 4,4,6,6-tetranitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3178,Cc1n[nH]c(N(C)C)nc1=O,"InChI=1S/C6H10N4O/c1-4-5(11)7-6(9-8-4)10(2)3/h1-3H3,(H,7,9,11)",pKa1,1.6,25,,O5,Uncertain,P70,,,"1,2,4-Triazin-5(2H)-one, 3-dimethylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3179,CC(CC(=O)O)C1(C)N=N1,"InChI=1S/C6H10N2O2/c1-4(3-5(9)10)6(2)7-8-6/h4H,3H2,1-2H3,(H,9,10)",pKa1,4.5,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Hexanoic acid, 5,5-(NN')azo",serjeant,,A,, +serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa1,10.6,20,,O5,Uncertain,B18,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,20-25, +serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa2,12.4,20,,O5,Uncertain,B18,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,20-25, +serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa1,10.68,25,Concentration constants,E3d,Uncertain,H4,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, +serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa2,11.92,25,Concentration constants,E3d,Uncertain,H4,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, +serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa1,10.7,,Concentration constants,O,,S15,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, +serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa2,12.16,,Concentration constants,O,,S15,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, +serjeant3180,ON=C1CCCCC1=NO,"InChI=1S/C6H10N2O2/c9-7-5-3-1-2-4-6(5)8-10/h9-10H,1-4H2",pKa1,10.1,25,Concentration constants,E3bg,Uncertain,B10,,,"1,2-Cyclohexanedione dioxime",['manual_inconsistent'],1,Nioxime,serjeant,,A,, +serjeant3181,CC1(C)CNC(=O)NC1=O,"InChI=1S/C6H10N2O2/c1-6(2)3-7-5(10)8-4(6)9/h3H2,1-2H3,(H2,7,8,9,10)",pKa1,11.92,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3182a,C[C@@H]1C(NC(N[C@@H]1C)=O)=O,"InChI=1S/C6H10N2O2/c1-3-4(2)7-6(10)8-5(3)9/h3-4H,1-2H3,(H2,7,8,9,10)/t3-,4+/m0/s1",pKa1,11.73,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3182b,C[C@@H]1C(NC(N[C@H]1C)=O)=O,"InChI=1S/C6H10N2O2/c1-3-4(2)7-6(10)8-5(3)9/h3-4H,1-2H3,(H2,7,8,9,10)/t3-,4-/m0/s1",pKa1,11.67,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3183,CC1(C)CC(=O)NC(=O)N1,"InChI=1S/C6H10N2O2/c1-6(2)3-4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10)",pKa1,11.44,,,O,,P83,,,"pyrimidine-2,4(1H,3H)-dione, 5,6-dihydro-6,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3185,C=CCCSCC(=O)O,"InChI=1S/C6H10O2S/c1-2-3-4-9-5-6(7)8/h2H,1,3-5H2,(H,7,8)",pKa1,3.717,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, 3-butenylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3186,CC(=O)OCC(C=NO)=NO,"InChI=1S/C5H8N2O4/c1-4(8)11-3-5(7-10)2-6-9/h2,9-10H,3H2,1H3",pKa1,9.78,25,C=0.0024-0.005 I=0.1(KNO3) probably mixed constant,E,,U9,,,"2,3-Bis(hydroxyimino)propyl acetate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3187,O=C(O)CCSCCC(=O)O,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.84,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid",serjeant,,A,, +serjeant3187,O=C(O)CCSCCC(=O)O,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.66,25,"C=0.005, I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S131,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid",serjeant,,A,, +serjeant3187,O=C(O)CCSCCC(=O)O,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.09,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid",serjeant,,A,, +serjeant3187,O=C(O)CCSCCC(=O)O,"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.91,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,C8,,,4-Thiaheptanedioio acid,"['OPSIN_nickname1', 'pubchem_nickname1']",2,"3,3'-Thiodipropionic-acid",serjeant,,A,, +serjeant3188,CC(C)(SCC(=O)O)C(=O)O,"InChI=1S/C6H10O4S/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa1,3.74,25,"C<0.001 +Microscopic constants are calculated from +data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3188,CC(C)(SCC(=O)O)C(=O)O,"InChI=1S/C6H10O4S/c1-6(2,5(9)10)11-3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)",pKa2,4.3,25,"C<0.001 +Microscopic constants are calculated from +data on the two corresponding monoesters",E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3189,CC(SC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O4S/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa1,3.4,25,"C<0.001, mixture of stereoisomers",E3bg,Uncertain,S93,,,"3-Thiapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant3189,CC(SC(C)C(=O)O)C(=O)O,"InChI=1S/C6H10O4S/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)",pKa2,4.84,25,"C<0.001, mixture of stereoisomers",E3bg,Uncertain,S93,,,"3-Thiapentanedioic acid, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant3190,CCOC(=O)CSCC(=O)O,"InChI=1S/C6H10O4S/c1-2-10-6(9)4-11-3-5(7)8/h2-4H2,1H3,(H,7,8)",pKa1,3.66,25,C=0.00075,E3bg,Approximate,S93,,,"3-Thiapentanoic acid, 5-ethoxy-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.16,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, +serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.1,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, +serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.19,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, +serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,3.81,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, +serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.39,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,S2,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, +serjeant3191,O=C(O)CSCCSCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.21,20,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,S2,,,"3,6-Dithiaoctanedioic acid",['manual_inconsistent'],1,Ethylenebis (thioacetic acid),serjeant,,A,, +serjeant3192,O=C(O)CCSSCCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,3.88,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3192,O=C(O)CCSSCCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.47,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3192,O=C(O)CCSSCCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa1,4.02,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3192,O=C(O)CCSSCCC(=O)O,"InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)",pKa2,4.77,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,5-Dithiaoctanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3193,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKaH1,2.3,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-carbamoylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-carbamoylmethyl,serjeant,,AH,, +serjeant3193,NC(=O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)",pKa1,6.6,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-carbamoylmethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-carbamoylmethyl,serjeant,,A,20 (assumed), +serjeant3193a,O=C(O)CCN(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa1,3.78,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"4-Azaheptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3193a,O=C(O)CCN(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C6H10N2O6/c9-5(10)1-3-7(8(13)14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa2,5.02,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"4-Azaheptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3194,CN(C)N=Cc1[nH]nnc1NC(N)=O,"InChI=1S/C6H11N7O/c1-13(2)8-3-4-5(9-6(7)14)11-12-10-4/h3H,1-2H3,(H4,7,9,10,11,12,14)",pKaH1,2.49,20,,O5,Approximate,A35,,,"1,2,3-Triazole-5-carbaldehyde dimethylhydrazone, 4-ureido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant3194,CN(C)N=Cc1[nH]nnc1NC(N)=O,"InChI=1S/C6H11N7O/c1-13(2)8-3-4-5(9-6(7)14)11-12-10-4/h3H,1-2H3,(H4,7,9,10,11,12,14)",pKa1,7.75,20,,O5,Approximate,A35,,,"1,2,3-Triazole-5-carbaldehyde dimethylhydrazone, 4-ureido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3195,CC(=O)C(=NO)C(C)C,"InChI=1S/C6H11NO2/c1-4(2)6(7-9)5(3)8/h4,9H,1-3H3",pKa1,9.5,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"2-Pentanone, 3-hydroxyimino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3196,O=C(O)[C@@H]1CCCCN1,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",pKaH1,2.29,20,C=0.004,E3bg,Approximate,C3,,,2-Piperidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Pipecolic acid,serjeant,,AH,, +serjeant3196,O=C(O)[C@@H]1CCCCN1,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1",pKa1,10.77,20,C=0.004,E3bg,Approximate,C3,,,2-Piperidinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Pipecolic acid,serjeant,,A,, +serjeant3197,CC1(C)CCC(=O)N1O,"InChI=1S/C6H11NO2/c1-6(2)4-3-5(8)7(6)9/h9H,3-4H2,1-2H3",pKa1,8.7,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrrolidinone, 1-hydroxy-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3198,NCCCC1NC(=O)NC1=O,"InChI=1S/C6H11N3O2/c7-3-1-2-4-5(10)9-6(11)8-4/h4H,1-3,7H2,(H2,8,9,10,11)",pKaH1,8.8,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3198,NCCCC1NC(=O)NC1=O,"InChI=1S/C6H11N3O2/c7-3-1-2-4-5(10)9-6(11)8-4/h4H,1-3,7H2,(H2,8,9,10,11)",pKa1,10.5,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-aminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3199,CC(Cl)CCCC(=O)O,"InChI=1S/C6H11ClO2/c1-5(7)3-2-4-6(8)9/h5H,2-4H2,1H3,(H,8,9)",pKa1,4.6,25,,E3bg,Uncertain,C57,,,"hexanoic acid, 5-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3200,CCOC(=O)C(N)C(C)=O,"InChI=1S/C6H11NO3/c1-3-10-6(9)5(7)4(2)8/h5H,3,7H2,1-2H3",pKaH1,5.2,22,,E3bg,Uncertain,L7,,,Ethyl 2-amino-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3200,CCOC(=O)C(N)C(C)=O,"InChI=1S/C6H11NO3/c1-3-10-6(9)5(7)4(2)8/h5H,3,7H2,1-2H3",pKa1,11,22,,E3bg,Uncertain,L7,,,Ethyl 2-amino-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3201,O=C1NC(=O)C(CCCNO)N1,"InChI=1S/C6H11N3O3/c10-5-4(2-1-3-7-12)8-6(11)9-5/h4,7,12H,1-3H2,(H2,8,9,10,11)",pKaH1,5.6,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-hydroxyaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3201,O=C1NC(=O)C(CCCNO)N1,"InChI=1S/C6H11N3O3/c10-5-4(2-1-3-7-12)8-6(11)9-5/h4,7,12H,1-3H2,(H2,8,9,10,11)",pKa1,9,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(3-hydroxyaminopropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3202,CCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H11NO4/c1-2-7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)",pKaH1,2.55,21,"I=0.1, concentration constants",E3bg,Approximate,V10,,,"3-Azapentanedioic acid, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-ethyl,serjeant,,AH,, +serjeant3202,CCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H11NO4/c1-2-7(3-5(8)9)4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)",pKa1,8.56,21,"I=0.1, concentration constants",E3bg,Approximate,V10,,,"3-Azapentanedioic acid, 3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-ethyl,serjeant,,A,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.27,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,AH,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.9,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.18,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are given,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,AH,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.87,25,"I=0.1(NaClO4), concentration constants",E3bg,Approximate,B148,Thermodynamic quantities are given,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.3,25,"I=0.16 (KCl), mixed constants",E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,AH,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.96,25,"I=0.16 (KCl), mixed constants",E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKaH1,3.71,25,"I=3.0(NaClO4), concentration constants",E3bg,Approximate,O26,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,AH,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.55,25,"I=3.0(NaClO4), concentration constants",E3bg,Approximate,O26,,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,8.57,0.35,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.74,30,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, +serjeant3203,NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",pKa1,7.51,48.8,"I=0.09 (KCl), concentration constant",E3bg,Approximate,M125,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycylglycine,serjeant,,A,, +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.16,25,"C=0.001, I=0.1, mixed constants",E3bg,Approximate,Z5,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.72,25,"C=0.001, I=0.1, mixed constants",E3bg,Approximate,Z5,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,, +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa2(OH),13.7,25,"C=0.04, I=0.7",E3bg,Uncertain,Z5,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,25 (assumed), +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.44,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,9.92,0.4,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K25,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,, +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.2,25,I=0.1(KNO3),E3bg,Approximate,R2,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.72,25,I=0.1(KNO3),E3bg,Approximate,R2,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,, +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.22,25,I=1.0(KNO3),E3bg,Approximate,R2,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,25 (assumed), +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.67,25,I=1.0(KNO3),E3bg,Approximate,R2,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,25 (assumed), +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,2.2,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S40,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.73,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,20 (assumed), +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,1.91,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T31,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,AH,, +serjeant3204,O=C(O)CN(CCO)CC(=O)O,"InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)",pKa1,8.72,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T31,, Other values in J15 and V10,"3-Azapentanedioic acid, 3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,HIMDA; Iminodiacetic acid N-(2-hydroxyethyl),serjeant,,A,, +serjeant3205,CN(C)C(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H11N3O5/c1-7(2)6(10)4-3-5(8(11)12)9(13)14/h5H,3-4H2,1-2H3",pKa1,4.49,20,,O5,Approximate,T58a,,,"butanamide, NN-dimethyl-4,4-dinitro-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3206,S=C(S)NC1CCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-5-3-1-2-4-5/h5H,1-4H2,(H2,7,8,9)",pKa1,3,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclopentyl",serjeant,,A,, +serjeant3206,S=C(S)NC1CCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-5-3-1-2-4-5/h5H,1-4H2,(H2,7,8,9)",pKa1,2.84,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, cyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclopentyl",serjeant,,A,21 (assumed), +serjeant3207,S=C(S)N1CCCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)",pKa1,6.32,15,From pH measurements on the Na-salt,,,P86,,,Piperidinecarbodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3207,S=C(S)N1CCCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)",pKa1,5.64,25,From pH measurements on the Na-salt,,,P86,,,Piperidinecarbodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3207,S=C(S)N1CCCCC1,"InChI=1S/C6H11NS2/c8-6(9)7-4-2-1-3-5-7/h1-5H2,(H,8,9)",pKa1,7.7,40,From pH measurements on the Na-salt,,,P86,,,Piperidinecarbodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3209,CC(C)(C)COC(=S)S,"InChI=1S/C6H12OS2/c1-6(2,3)4-7-5(8)9/h4H2,1-3H3,(H,8,9)",pKa1,1.62,not_stated,,O5,Uncertain,Z2,,,"methanedithioic acid, neopentyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,"Xantic acid, neopentyl",serjeant,,A,, +serjeant3210,CCCCCOC(=S)S,"InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)",pKa1,1.8,not stated,,O5,Uncertain,Z2,,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, pentyl",serjeant,,A,, +serjeant3210,CCCCCOC(=S)S,"InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)",pKa1,2.96,0,Extrapolated to zero time,E3d,,G5,,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, pentyl",serjeant,,A,, +serjeant3210,CCCCCOC(=S)S,"InChI=1S/C6H12OS2/c1-2-3-4-5-7-6(8)9/h2-5H2,1H3,(H,8,9)",pKa1,3.44,,Extrapolated to zero time,,,H27,,,"methanedithioic acid, pentyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, pentyl",serjeant,,A,, +serjeant3211,CC(=O)C(CN(C)C)=NO,"InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3",pKaH1,7.05,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3211,CC(=O)C(CN(C)C)=NO,"InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3",pKaH1,6.92,25,"C=0.0025-0.005, I=0.1(KNO3) probably mixed constants",E,,U9,,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3211,CC(=O)C(CN(C)C)=NO,"InChI=1S/C6H12N2O2/c1-5(9)6(7-10)4-8(2)3/h10H,4H2,1-3H3",pKa1,10.35,25,"C=0.0025-0.005, I=0.1(KNO3) probably mixed constants",E,,U9,,,"2-Butanone, 4-dimethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3212,CCCCSCC(=O)O,"InChI=1S/C6H12O2S/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)",pKa1,3.739,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, butylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3213,CCC(C)SCC(=O)O,"InChI=1S/C6H12O2S/c1-3-5(2)9-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",pKa1,3.768,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, sec-butylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3215,NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H12N2O4/c7-1-2-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)",pKaH1,5.58,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-aminoethyl)",serjeant,,AH,, +serjeant3215,NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C6H12N2O4/c7-1-2-8(3-5(9)10)4-6(11)12/h1-4,7H2,(H,9,10)(H,11,12)",pKa1,11.05,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-aminoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-aminoethyl)",serjeant,,A,, +serjeant3216,CC(C)(C)CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-6(2,3)4-5(7(9)10)8(11)12/h5H,4H2,1-3H3",pKa1,5.05,20,,O5,Approximate,T58a,,,"butane, 3,3-dimethyl-1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,6.48,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,9.57,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T26,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,6.42,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,9.46,25,I=0.1 (KCl),"E3bg, R3g",Approximate,D67,,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKaH1,6.55,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,AH,, +serjeant3217,O=C(O)CNCCNCC(=O)O,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",pKa1,9.62,25,"C=0.005-0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,D27,Thermodynamic quantities are also given,,"3,6-Diazaoctanedioic acid","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,EDDA; Ethylenediminodiacetic acid,serjeant,,A,, +serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.6,5,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.41,20,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.23,40,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3218,CCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C6H12N2O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3",pKa1,5.07,60,"C=0.005-0.015, mixed constant",O5,Approximate,"N39, N38",Thermodynamic quantities are derived from the results,,"hexane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3219,O=S1(=O)CCCCCS(=O)(=O)C1,"InChI=1S/C6H12O4S2/c7-11(8)4-2-1-3-5-12(9,10)6-11/h1-6H2",pKa1,10.99,25,No details,,Uncertain,C76,,,"1,3-Dithiacyclooctane, 1,1,3,3-tetroxide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3221,CN1CCN(C(=S)S)CC1,"InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)",pKa1,6.03,15,From pH measurements on Na-salt,,Uncertain,P86,,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3221,CN1CCN(C(=S)S)CC1,"InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)",pKa1,6.62,25,From pH measurements on Na-salt,,Uncertain,P86,,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3221,CN1CCN(C(=S)S)CC1,"InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)",pKa1,7.42,40,From pH measurements on Na-salt,,Uncertain,P86,,,"1-Piperazinecarbodithioic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3222,CCCCCC(=O)NO,"InChI=1S/C6H13NO2/c1-2-3-4-5-6(8)7-9/h9H,2-5H2,1H3,(H,7,8)",pKa1,9.75,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,Hexanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant3222,CCCCCC(=O)NO,"InChI=1S/C6H13NO2/c1-2-3-4-5-6(8)7-9/h9H,2-5H2,1H3,(H,7,8)",pKa1,9.48,30.5,"C=0.001, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,Hexanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant3223,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa2,9.92,20,"C=0.001, mixed constant",E3bg,Approximate,P28,,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Norleucine,serjeant,,A,, +serjeant3223,CCCC[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",pKa2,9.86,,I=0.1,E3bg,Approximate,M102,,,"hexanoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Norleucine,serjeant,,A,, +serjeant3224,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa2,10.77,25,"I=0.5(KNO3), concentration constant",E3bg,Approximate,T23,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3224,NCCCCCC(=O)O,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",pKa2,10.85,25,"I=0.5(NaCl), mixed constant",E3bg,Approximate,S109,,,"hexanoic acid, 6-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKaH1,2.66,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,AH,, +serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.7,25,"I=0.5 (KCl), mixed constants",E3bg,Approximate,L27,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,, +serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1,9.86,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,, +serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1(DL),9.76,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,, +serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1(D[-]),9.73,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,25 (assumed), +serjeant3225,CC[C@H](C)[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",pKa1(L[+]),9.69,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoleucine,serjeant,,A,25 (assumed), +serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1(DL),9.71,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,, +serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1(D[-]),9.69,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,25 (assumed), +serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1(D[+]),9.76,25,I=0.1,E3bg,Approximate,M102,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,25 (assumed), +serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.54,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,, +serjeant3226,CC(C)C[C@H](N)C(=O)O,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",pKa1,9.92,20,"C=0.02, mixed constant",E3bg,Approximate,P28,,,"pentanoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Leucine,serjeant,,A,, +serjeant3227,CC(=NO)C(CN(C)C)=NO,"InChI=1S/C6H13N3O2/c1-5(7-10)6(8-11)4-9(2)3/h10-11H,4H2,1-3H3",pKa1,8.4,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3227,CC(=NO)C(CN(C)C)=NO,"InChI=1S/C6H13N3O2/c1-5(7-10)6(8-11)4-9(2)3/h10-11H,4H2,1-3H3",pKa2,10.45,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3228,CN(C)CC(O)CC(=O)O,"InChI=1S/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)",pKa1,3.81,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-dimethylamino-3-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Norcarnitine,serjeant,,A,, +serjeant3229,NC(=O)NCCC[C@H](N)C(=O)O,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",pKa2,9.71,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,C63,,,"pentanoic acid, 2-amino-5-ureido-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Citrulline,serjeant,,A,, +serjeant3230,O=P(O)(O)C1CCCCC1,"InChI=1S/C6H13O3P/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,7,8,9)",pKa1,2.2,19,C=0.05,E3bg,Uncertain,L21,,,Cyclohexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3230,O=P(O)(O)C1CCCCC1,"InChI=1S/C6H13O3P/c7-10(8,9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,7,8,9)",pKa2,8.3,19,C=0.05,E3bg,Uncertain,L21,,,Cyclohexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,1.68,20,I=0.1(NaClO4),O5,Approximate,S102,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,AH,, +serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.14,20,I=0.1(NaClO4),O5,Approximate,S102,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, +serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,2.5,25,"I=0.5, concentration constants",E3bg,Approximate,T52,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,AH,, +serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.11,25,"I=0.5, concentration constants",E3bg,Approximate,T52,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, +serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKaH1,1.99,,"I=0.5, concentration constants",,,J15,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,AH,, +serjeant3231,O=C(O)CN(CCO)CCO,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",pKa2,8.41,,"I=0.5, concentration constants",,,J15,,,"3-Azapentanoic acid, 5-hydroxy-3-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Acetic acid, N,N-bis(2-hydroxyethyl)amino",serjeant,,A,, +serjeant3232,CCOP(=O)(CC(=O)O)OCC,"InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)",pKa1,3.3,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,"acetic acid, 2-(diethoxyphosphinyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3233,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,"InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1",pKa1,9.24,20,,E,,G15,,,"gluconic acid, 2-amino-2-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant3235,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1",pKa1,5.84,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Fructose 6-(dihydrogen phosphate),"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.49,10.3,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.5,20,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.54,30.5,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.61,40.1,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.67,50,C=0.01,E3bg,Uncertain,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.22,10.3,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.22,20,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.24,30.5,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.28,40.1,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.31,50,C=0.01,E3bg,Approximate,D26,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.65,25,C=0.02,E3bg,Uncertain,B171,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.11,25,C=0.02,E3bg,Approximate,B171,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa1,1.6,70,C=0.02,E3bg,Uncertain,B171,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa2,6.2,70,C=0.02,E3bg,Uncertain,B171,,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3236,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",pKa3,11.71,25,C=0.02,CAL,Approximate,I34,Thermodynamic quantities are also given,,Glucose 6-(dihydrogen phosphate),['manual_inconsistent'],1,,serjeant,,A,, +serjeant3237,CC(C)CCNC(=S)S,"InChI=1S/C6H13NS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)",pKa1,2.91,21,C=0.01-0.00001 concentration constant,O5,Uncertain,T66,,,"methanedithioic acid, isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopentyl",serjeant,,A,, +serjeant3237,CC(C)CCNC(=S)S,"InChI=1S/C6H13NS2/c1-5(2)3-4-7-6(8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)",pKa1,2.73,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, isopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-isopentyl",serjeant,,A,21 (assumed), +serjeant3238,CNC(C)(C)C(C)=NO,"InChI=1S/C6H14N2O/c1-5(8-9)6(2,3)7-4/h7,9H,1-4H3",pKa1,9.24,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-methyl-3-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3239,CCN(CC)CC(=O)NO,"InChI=1S/C6H14N2O2/c1-3-8(4-2)5-6(9)7-10/h10H,3-5H2,1-2H3,(H,7,9)",pKa1,7.2,25,"C=0.02, I=0.1 (KCl), mixed constant",E3bg,Uncertain,M66,,,"acetohydroxamic acid, 2-diethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25(?), +serjeant3240,CN(C)CCCC(=O)NO,"InChI=1S/C6H14N2O2/c1-8(2)5-3-4-6(9)7-10/h10H,3-5H2,1-2H3,(H,7,9)",pKa1,8.4,25,"C=0.02, I=0.1, mixed constant",E3bg,Uncertain,M66,,,"butanohydroxamic acid, 4-dimethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), +serjeant3241,NC(N)=NCCCC(N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",pKa2,9.36,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,C63,,,"pentanoic acid, 2-amino-5-guanido-",['manual_inconsistent'],1,Arginine,serjeant,,A,, +serjeant3241,NC(N)=NCCCC(N)C(=O)O,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",pKa3,11.5,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,C63,,,"pentanoic acid, 2-amino-5-guanido-",['manual_inconsistent'],1,Arginine,serjeant,,A,25 (assumed), +serjeant3242,NC(CCCCNO)C(=O)O,"InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)",pKa2,5.7,25,,E3bg,Uncertain,R40,,,"hexanoic acid, 2-amino-6-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3242,NC(CCCCNO)C(=O)O,"InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)",pKa3,9.5,25,,E3bg,Uncertain,R40,,,"hexanoic acid, 2-amino-6-hydroxyamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3243,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS,"InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",pKa1,9.5,20,,O5,Approximate,D8,,,"d-Sorbitol, 1-thiol-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3243,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS,"InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",pKa1,9.35,30,,O5,Approximate,D8,,,"d-Sorbitol, 1-thiol-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3243,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CS,"InChI=1S/C6H14O5S/c7-1-3(8)5(10)6(11)4(9)2-12/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",pKa1,9.2,40,,O5,Approximate,D8,,,"d-Sorbitol, 1-thiol-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,6.43,25,I=0.096,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,7.28,25,I=0.096,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,6.14,25,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,6.93,25,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,6.08,30,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,6.91,30,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,6.07,35,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,6.91,35,I=0.05,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa3,5.94,40,I=0.096,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3244,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,"InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1",pKa4,6.75,40,I=0.096,E3bg,Approximate,M15,,,"Fructose 1,6-bis(dihydrogen phosphate)","['OPSIN_name1', 'manual_only_one']",2,"Fructose 1,6-diphosphoric acid",serjeant,,A,, +serjeant3245,NCCCC[C@H](N)C(=O)NO,"InChI=1S/C6H15N3O2/c7-4-2-1-3-5(8)6(10)9-11/h5,11H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",pKa1,7.93,,"I=0.2(NaCl), mixture of D and L isomers",E3bg,Uncertain,C72,,,"hexanohydroxamic acid, 2,6-diamino-","['OPSIN_name1', 'OPSIN_nickname1']",2,Lysine hydroxamic acid,serjeant,,A,, +serjeant3246,CCCP(=O)(O)CCC,"InChI=1S/C6H15O2P/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3,(H,7,8)",pKa1,3.26,20,"C=0.0004-0.05, concentration constant",C2,Approximate,K63,,,Dipropylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant3247,CCCCCCP(=O)(O)O,"InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)",pKa1,2.4,17,C=0.02,E3bg,Uncertain,L21,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3247,CCCCCCP(=O)(O)O,"InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)",pKa2,8.2,17,C=0.02,E3bg,Uncertain,L21,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3247,CCCCCCP(=O)(O)O,"InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)",pKa1,2.6,not_stated,C=0.02,E3bg,Uncertain,C38,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3247,CCCCCCP(=O)(O)O,"InChI=1S/C6H15O3P/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H2,7,8,9)",pKa2,7.9,not_stated,C=0.02,E3bg,Uncertain,C38,,,Hexylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3248,CCCOP(=O)(O)OCCC,"InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)",pKa1,1.59,25,m=0.04,E3bg,Uncertain,K67,,,Dipropyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3248,CCCOP(=O)(O)OCCC,"InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)",pKa1,1.52,not_stated,"C=0.005, I<0.025, 7% ethanol",E3bg,Uncertain,M57,,,Dipropyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol +serjeant3248,CCCOP(=O)(O)OCCC,"InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)",pKa1,1.52,20,7% ethanol,E,,K3,,,Dipropyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol +serjeant3249,CC(C)P(=S)(S)C(C)C,"InChI=1S/C6H15PS2/c1-5(2)7(8,9)6(3)4/h5-6H,1-4H3,(H,8,9)",pKa1,1.64,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Di-isopropylphosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant3250,CCCP(=S)(S)CCC,"InChI=1S/C6H15PS2/c1-3-5-7(8,9)6-4-2/h3-6H2,1-2H3,(H,8,9)",pKa1,1.84,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Dipropylphosphinodithoic acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa1,1.8,25,I=0.1 (KCl),"E3bg, R3f",Uncertain,K4,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, +serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa2,3.07,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,25 (assumed), +serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa3,7.65,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,25 (assumed), +serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa4,8.37,25,I=0.1 (KCl),"E3bg, R3f",Approximate,K4,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,25 (assumed), +serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa1,1.8,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, +serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa2,3.12,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, +serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa3,7.73,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, +serjeant3251,O=P(O)(O)CCCCCCP(=O)(O)O,"InChI=1S/C6H16O6P2/c7-13(8,9)5-3-1-2-4-6-14(10,11)12/h1-6H2,(H2,7,8,9)(H2,10,11,12)",pKa4,8.56,,"Average of values at 25C, 37C, and 50C. Extrapolated from values at I=0.1-1.0[(CH3)4NBr]",E3bg,Uncertain,I6,,,"1,6-Hexanediyldiphosphonic acid",['manual_inconsistent'],1,HEDPA; Hexamethylene diphosphonic acid,serjeant,,A,, +serjeant3252,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,2.56,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-isopropyl-",['manual_no_smiles'],1,"Barenecarboxylic acid, isopropyl",serjeant,,A,, +serjeant3253,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl,InChI=1S/C6HCl2N3O7/c7-1-3(9(13)14)2(8)5(11(17)18)6(12)4(1)10(15)16/h12H,pKa1,-0.7,not_stated,"In aq.HClO4 solutions, Ho scale",O6,Uncertain,P16,,,"phenol, 3,5-dichloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HClO4 +serjeant3254,O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O,"InChI=1S/C6H2ClN3O7/c7-4-2(8(12)13)1-3(9(14)15)6(11)5(4)10(16)17/h1,11H",pKa1,-0.2,not_stated,"In aq.HClO4 solutions, Ho scale",O6,Uncertain,P16,,,"phenol, 3-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HClO4 +serjeant3255,O=[N+]([O-])c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1O,"InChI=1S/C6H2BrN3O7/c7-4-2(8(12)13)1-3(9(14)15)6(11)5(4)10(16)17/h1,11H",pKa1,-0.05,not_stated,"In aq.HClO4 solutions, Ho scale",O6,Uncertain,P16,,,"phenol, 3-bromo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,aq.HClO4 +serjeant3256,O=[N+]([O-])c1cc([N+](=O)[O-])c(I)c([N+](=O)[O-])c1O,"InChI=1S/C6H2IN3O7/c7-4-2(8(12)13)1-3(9(14)15)6(11)5(4)10(16)17/h1,11H",pKa1,0.15,not_stated,"I=0.5(NaClO4), C=0.003",O6,Uncertain,P16,,,"phenol, 3-iodo-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3257,O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1O,InChI=1S/C6H2ClN3O8/c7-1-2(8(13)14)5(11)4(10(17)18)6(12)3(1)9(15)16/h11-12H,pKa1,1.13,not stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 5-chloro-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3258,O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1,"InChI=1S/C6H3F3N4O/c7-6(8,9)4-11-2-1-10-5(14)13-3(2)12-4/h1H,(H2,10,11,12,13,14)",pKa1,5.35,20,"C=0.0001, I=0.01",O5,Approximate,A19,,,"purin-2(1H)-one, 8-trifluoromethyl-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3258,O=c1nc2nc(C(F)(F)F)[nH]c2c[nH]1,"InChI=1S/C6H3F3N4O/c7-6(8,9)4-11-2-1-10-5(14)13-3(2)12-4/h1H,(H2,10,11,12,13,14)",pKa2,10.92,20,"C=0.0001, I=0.01",O5,Approximate,A19,,,"purin-2(1H)-one, 8-trifluoromethyl-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3259,O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-2-3(13-5)10-1-11-4(2)14/h1H,(H2,10,11,12,13,14)",pKa1,~5,,,O5,Uncertain,G20,,,"purin-6(1H)-one, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3259,O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12,"InChI=1S/C6H3F3N4O/c7-6(8,9)5-12-2-3(13-5)10-1-11-4(2)14/h1H,(H2,10,11,12,13,14)",pKa2,10.9,,,O5,Uncertain,G20,,,"purin-6(1H)-one, 8-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3260,Oc1c(Cl)cc(Br)cc1Cl,"InChI=1S/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",pKa1,6.21,25,C=0.001,E3bg,Approximate,F17,,,"phenol, 4-bromo-2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3261,O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H",pKa1,3.549,25,C=0.00002,O5a,Approximate,R31,,,"phenol, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3261,O=[N+]([O-])c1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H",pKa1,3.56,25,C=0.0032,E3bg,Approximate,F17,,,"phenol, 2,6-dichloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3262,O=[N+]([O-])c1cc(Br)cc(Br)c1O,"InChI=1S/C6H3Br2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H",pKa1,4.708,25,C=0.00005,O5a,Reliable,R30,,,"phenol, 2,4-dibromo-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3263,O=[N+]([O-])c1cc(Br)c(O)c(Br)c1,"InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H",pKa1,3.392,25,C=0.00002,O5a,Approximate,R30,,,"phenol, 2,6-dibromo-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3264,O=[N+]([O-])c1cc(I)c(O)c(I)c1,"InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H",pKa1,3.324,25,C=0.000025,O5a,Approximate,R30,,,"phenol, 2,6-diiodo-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3265,O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H",pKa1,2.1,25,C=0.00001,O5a,Approximate,R30,,,"phenol, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3265,O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H",pKa1,2.01,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 2-chloro-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3266,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O,"InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H",pKa1,2.96,25,I<0.07,O3,Approximate,B51,,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3266,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O,"InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H",pKa1,3.45,25,I<0.07,O3,Approximate,B51,,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant3266,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1O,"InChI=1S/C6H3ClN2O5/c7-3-1-4(8(11)12)6(10)5(2-3)9(13)14/h1-2,10H",pKa1,3.482,25,C=0.00008 in D2O,O5,Approximate,R36,,,"phenol, 4-chloro-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant3267,O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3BrN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H",pKa1,2.11,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"phenol, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3267,O=[N+]([O-])c1cc(Br)c(O)c([N+](=O)[O-])c1,"InChI=1S/C6H3BrN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H",pKa1,2.35,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 2-bromo-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3268,O=c1cccc2[nH]snc1-2,"InChI=1S/C6H4N2OS/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H",pKa1,7.86,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzothiadiazol-4(1H)-one",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3269,O=c1ccc2ns[nH]c-2c1,"InChI=1S/C6H4N2OS/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H",pKa1,8.16,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzothiadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3270,O=c1cccc2[nH][se]nc1-2,"InChI=1S/C6H4N2OSe/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,7H",pKa1,8.16,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoselenadiazol-4(1H)-one",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3271,O=c1ccc2n[se][nH]c-2c1,"InChI=1S/C6H4N2OSe/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,8H",pKa1,8.06,25,"C=0.0001, mixed constant",O5,Approximate,D5,,,"2,1,3-Benzoselenadiazol-5(3H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3272,Oc1ccc(Br)cc1Cl,"InChI=1S/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H",pKa1,7.64,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 4-bromo-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3273,O=C1C=CC(=NO)C(Cl)=C1,"InChI=1S/C6H4ClNO2/c7-5-3-4(9)1-2-6(5)8-10/h1-3,10H",pKa1,5.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3274,O=C1C=CC(=NO)C=C1Cl,"InChI=1S/C6H4ClNO2/c7-5-3-4(8-10)1-2-6(5)9/h1-3,10H",pKa1,5.6,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3275,O=C(O)c1cc(Cl)ccn1,"InChI=1S/C6H4ClNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)",pKa1,4.09,,C=0.04 or 0.001(?),E,,K51,,,"2-Pyridinecarboxylic acid, 4-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3276,O=C(O)c1cccnc1Cl,"InChI=1S/C6H4ClNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)",pKa1,2.54,,C=0.04 or 0.001(?),E,,K51,,,"3-Pyridinecarboxylic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3277,O=C(O)c1cnccc1Cl,"InChI=1S/C6H4ClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)",pKa1,4.4,,C=0.04 or 0.001(?),E,,K51,,,"3-Pyridinecarboxylic acid, 4-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3278,O=C(O)c1ccnc(Cl)c1,"InChI=1S/C6H4ClNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)",pKa1,2.7,,C=0.04 or 0.001(?),E,,K51,,,"4-Pyridinecarboxylic acid, 2-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3279,O=C1C=CC(=NO)C(Br)=C1,"InChI=1S/C6H4BrNO2/c7-5-3-4(9)1-2-6(5)8-10/h1-3,10H",pKa1,5.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 2-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3280,O=C1C=CC(=NO)C=C1Br,"InChI=1S/C6H4BrNO2/c7-5-3-4(8-10)1-2-6(5)9/h1-3,10H",pKa1,5.55,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3281,O=[N+]([O-])c1ccc(O)c(Cl)c1,"InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H",pKa1,5.45,25,"C=0.000058, I=0.04-0.2",O5a,Approximate,B115,,,"phenol, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3281,O=[N+]([O-])c1ccc(O)c(Cl)c1,"InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H",pKa1,5.31,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3282,O=[N+]([O-])c1cccc(Cl)c1O,"InChI=1S/C6H4ClNO3/c7-4-2-1-3-5(6(4)9)8(10)11/h1-3,9H",pKa1,5.483,25,C=0.00004,O5a,Approximate,R30,,,"phenol, 2-chloro-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3283,O=[N+]([O-])c1ccc(Cl)cc1O,"InChI=1S/C6H4ClNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H",pKa1,6.05,25,"C=0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 3-chloro-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3284,O=[N+]([O-])c1cc(Cl)ccc1O,"InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H",pKa1,6.458,25,C=0.00005,O5a,Approximate,P1,,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3284,O=[N+]([O-])c1cc(Cl)ccc1O,"InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H",pKa1,6.46,25,"C=0.000233, I=0.002-0.2",O5a,Approximate,B115,,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3284,O=[N+]([O-])c1cc(Cl)ccc1O,"InChI=1S/C6H4ClNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H",pKa1,6.36,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-chloro-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3285,O=C(O)c1c[n+]([O-])ccc1Cl,"InChI=1S/C6H4ClNO3/c7-5-1-2-8(11)3-4(5)6(9)10/h1-3H,(H,9,10)",pK(N+-OH),1.8,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3286,O=[N+]([O-])c1ccc(F)cc1O,"InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H",pKa1,6.07,25,"C=0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 5-fluoro-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3287,O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)",pKa1,0.53,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3287,O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)",pKa2,5.47,20,I=0.02,E3bg,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3287,O=P(O)(O)Oc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C6H4Cl3O4P/c7-3-1-5(9)6(2-4(3)8)13-14(10,11)12/h1-2H,(H2,10,11,12)",pKa2,5.48,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3288,O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br,"InChI=1S/C6H4Br2O8S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h9-10H,(H,11,12,13)(H,14,15,16)",pKa3,9.15,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"1,4-Benzenedisulfonic acid, 2,3-dibromo-5,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3288,O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br,"InChI=1S/C6H4Br2O8S2/c7-1-2(8)6(18(14,15)16)4(10)3(9)5(1)17(11,12)13/h9-10H,(H,11,12,13)(H,14,15,16)",pKa4,12.6,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"1,4-Benzenedisulfonic acid, 2,3-dibromo-5,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant3289,O=[N+]([O-])c1cccc(S)c1,"InChI=1S/C6H5NO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H",pKa1,5.241,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3290,O=[N+]([O-])c1ccc(S)cc1,"InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H",pKa1,4.715,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3290,O=[N+]([O-])c1ccc(S)cc1,"InChI=1S/C6H5NO2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H",pKa1,4.42,35,I=1.0,O5,Approximate,M81,,,"benzenethiol, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3291,Cn1c(Br)nc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C6H5BrN4O2/c1-11-3-2(8-5(11)7)4(12)10-6(13)9-3/h1H3,(H2,9,10,12,13)",pKa1,5.45,20,C=0.001,E3bg,Approximate,P49,,,"purine-2,6(1H,3H)-dione, 8-bromo-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3292,O=C(O)Cc1ccc(Cl)s1,"InChI=1S/C6H5ClO2S/c7-5-2-1-4(10-5)3-6(8)9/h1-2H,3H2,(H,8,9)",pKa1,3.89,25,,,Uncertain,I3,,,"acetic acid, 2-(5-chloro-2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3293,O=S(O)c1cccc(Cl)c1,"InChI=1S/C6H5ClO2S/c7-5-2-1-3-6(4-5)10(8)9/h1-4H,(H,8,9)",pKa1,2.68,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3294,O=S(O)c1ccc(Cl)cc1,"InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,2.76,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3294,O=S(O)c1ccc(Cl)cc1,"InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,1.81,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3295,O=[Se](O)c1ccc(Cl)cc1,"InChI=1S/C6H5ClO2Se/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,4.3,25,"I=0.005, in 4% methanolic solution",E3bg,Approximate,D23,,,"benzeneseleninic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,methanolic +serjeant3296,O=S(O)c1ccc(Br)cc1,"InChI=1S/C6H5BrO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,3.08,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3296,O=S(O)c1ccc(Br)cc1,"InChI=1S/C6H5BrO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,1.89,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3297,O=[Se](O)c1ccc(Br)cc1,"InChI=1S/C6H5BrO2Se/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)",pKa1,4.28,25,"I=0.005, in 4% methanolic solution",E3bg,Approximate,D23,,,"benzeneseleninic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,methanolic +serjeant3298,O=[N+]([O-])c1cccc(S(=O)O)c1,"InChI=1S/C6H5NO4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,10,11)",pKa1,2.81,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3298,O=[N+]([O-])c1cccc(S(=O)O)c1,"InChI=1S/C6H5NO4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,10,11)",pKa1,1.88,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3299,O=[N+]([O-])c1ccc(S(=O)O)cc1,"InChI=1S/C6H5NO4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,10,11)",pKa1,1.86,25,I=0.005,E3bg,Uncertain,B180,,,"benzenesulfinic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3299,O=[N+]([O-])c1ccc(S(=O)O)cc1,"InChI=1S/C6H5NO4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,10,11)",pKa1,2.77,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3300,O=P(O)(O)Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)",pKa1,0.65,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3300,O=P(O)(O)Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)",pKa2,5.76,20,I=0.02,E3bg,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3300,O=P(O)(O)Oc1ccc(Cl)cc1Cl,"InChI=1S/C6H5Cl2O4P/c7-4-1-2-6(5(8)3-4)12-13(9,10)11/h1-3H,(H2,9,10,11)",pKa2,5.68,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3301,O=[N+]([O-])c1ccc(OP(=O)(O)O)c([N+](=O)[O-])c1,"InChI=1S/C6H5N2O8P/c9-7(10)4-1-2-6(16-17(13,14)15)5(3-4)8(11)12/h1-3H,(H2,13,14,15)",pKa2,4.5,1,Very unstable,E3bg,Uncertain,B172,,,"phenyl dihydrogen phosphate, 2,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3302,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O,"InChI=1S/C6H5NO9S2/c8-5-3(18(14,15)16)1-2(17(11,12)13)4(7-10)6(5)9/h1,8-9H,(H,11,12,13)(H,14,15,16)",pKa3,4.45,not stated,"C=0.0001, I=0.1(NaCl)",O5,Uncertain,B63,,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3302,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O,"InChI=1S/C6H5NO9S2/c8-5-3(18(14,15)16)1-2(17(11,12)13)4(7-10)6(5)9/h1,8-9H,(H,11,12,13)(H,14,15,16)",pKa3,4.41,not,"C=0.001, I=0.1(NaCl)",E3bg,Approximate,B63,,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3302,O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O,"InChI=1S/C6H5NO9S2/c8-5-3(18(14,15)16)1-2(17(11,12)13)4(7-10)6(5)9/h1,8-9H,(H,11,12,13)(H,14,15,16)",pKa4,10.6,not,"C=0.0001, I=0.1(NaCl) Concentration constants",O5,Very uncertain,B63,,,"1,3-Benzenedisulfonic acid, 4,5-dihydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3303,Nc1ccc(O)c(Cl)c1,"InChI=1S/C6H6ClNO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2",pKa2,9.16,25,"C=0.0001-0.0002, I, 0.1, mixed constant",O5,Approximate,S76,,,"phenol, 4-amino-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3304,Cc1cc(Cl)[nH]c(=O)c1,"InChI=1S/C6H6ClNO/c1-4-2-5(7)8-6(9)3-4/h2-3H,1H3,(H,8,9)",pKaH1,0.2,20,C=0.00005,O5,Approximate,S74,,,"pyridin-2(1H)-one, 6-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3304,Cc1cc(Cl)[nH]c(=O)c1,"InChI=1S/C6H6ClNO/c1-4-2-5(7)8-6(9)3-4/h2-3H,1H3,(H,8,9)",pKa1,8.06,20,C=0.00005,O5,Approximate,S74,,,"pyridin-2(1H)-one, 6-chloro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3305,OC1NC(=S)Nc2nccnc21,"InChI=1S/C6H6N4OS/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2,5,11H,(H2,8,9,10,12)",pKa1,9.72,20,C=0.0001,O5,Approximate,A30,,,"pteridine-2(1H)-thione, 3,4-dihydro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3306,Cn1c(=O)[nH]c2nc[nH]c2c1=S,"InChI=1S/C6H6N4OS/c1-10-5(12)3-4(8-2-7-3)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11)",pKa1,6.7,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3306,Cn1c(=O)[nH]c2nc[nH]c2c1=S,"InChI=1S/C6H6N4OS/c1-10-5(12)3-4(8-2-7-3)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11)",pKa2,11,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3307,Cn1c(=O)[nH]c(=S)c2[nH]cnc21,"InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(12)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11,12)",pKa1,7.9,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3307,Cn1c(=O)[nH]c(=S)c2[nH]cnc21,"InChI=1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(12)9-6(10)11/h2H,1H3,(H,7,8)(H,9,11,12)",pKa2,11.2,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3308,Cn1cnc2[nH]c(=O)[nH]c(=S)c21,"InChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)",pKa1,6.8,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-7-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3308,Cn1cnc2[nH]c(=O)[nH]c(=S)c21,"InChI=1S/C6H6N4OS/c1-10-2-7-4-3(10)5(12)9-6(11)8-4/h2H,1H3,(H2,8,9,11,12)",pKa2,12.1,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-7-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3309,Cn1cnc2c(=S)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4OS/c1-10-2-7-3-4(10)8-6(11)9-5(3)12/h2H,1H3,(H2,8,9,11,12)",pKa1,4.9,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-9-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3309,Cn1cnc2c(=S)[nH]c(=O)[nH]c21,"InChI=1S/C6H6N4OS/c1-10-2-7-3-4(10)8-6(11)9-5(3)12/h2H,1H3,(H2,8,9,11,12)",pKa2,12.6,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-9-methyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3310,Cn1cc2[nH]c(S)nc2nc1=O,"InChI=1S/C6H6N4OS/c1-10-2-3-4(9-6(10)11)8-5(12)7-3/h2H,1H3,(H2,7,8,9,11,12)",pKa1,6.61,20,C=0.001,E3bg,Approximate,B128,,,"purin-2(1H)-one, 8-mercapto-1-methyl-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3311,Cn1c(S)nc2c[nH]c(=O)nc21,"InChI=1S/C6H6N4OS/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa1,7,20,C=0.000025,O5,Uncertain,B128,,,"purin-2(1H)-one, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3311,Cn1c(S)nc2c[nH]c(=O)nc21,"InChI=1S/C6H6N4OS/c1-10-4-3(8-6(10)12)2-7-5(11)9-4/h2H,1H3,(H,8,12)(H,7,9,11)",pKa2,11.21,20,C=0.000025,O5,Uncertain,B128,,,"purin-2(1H)-one, 8-mercapto-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3312,CSc1[nH]c(=O)nc2nc[nH]c12,"InChI=1S/C6H6N4OS/c1-12-5-3-4(8-2-7-3)9-6(11)10-5/h2H,1H3,(H2,7,8,9,10,11)",pKaH1,1.4,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 6-methylthio-",['manual_inconsistent'],1,,serjeant,,AH,, +serjeant3312,CSc1[nH]c(=O)nc2nc[nH]c12,"InChI=1S/C6H6N4OS/c1-12-5-3-4(8-2-7-3)9-6(11)10-5/h2H,1H3,(H2,7,8,9,10,11)",pKa1,7.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 6-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3312,CSc1[nH]c(=O)nc2nc[nH]c12,"InChI=1S/C6H6N4OS/c1-12-5-3-4(8-2-7-3)9-6(11)10-5/h2H,1H3,(H2,7,8,9,10,11)",pKa2,11.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 6-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3314,OP(O)c1cccc(Cl)c1,"InChI=1S/C6H6ClO2P/c7-5-2-1-3-6(4-5)10(8)9/h1-4,8-9H",pKa1,1.35,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 3-chloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3315,OP(O)c1ccc(Cl)cc1,"InChI=1S/C6H6ClO2P/c7-5-1-3-6(4-2-5)10(8)9/h1-4,8-9H",pKa1,1.57,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 4-chloro-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3316,OP(O)c1cccc(Br)c1,"InChI=1S/C6H6BrO2P/c7-5-2-1-3-6(4-5)10(8)9/h1-4,8-9H",pKa1,1.39,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 3-bromo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3317,O=C(O)Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa1,4.15,not_stated,,O5,Uncertain,F22,,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto,serjeant,,A,, +serjeant3317,O=C(O)Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa2,8.44,not_stated,,O5,Uncertain,F22,,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto,serjeant,,A,, +serjeant3317,O=C(O)Cc1c[nH]c(=S)[nH]c1=O,"InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)",pKa3,13.5,not_stated,,O5,Uncertain,F22,,,"2-(1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinyl)- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,Pyrimidine-5-carboxymethyl-4-hydroxy-2-mercapto,serjeant,,A,, +serjeant3318,NS(=O)(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)",pKa1,9.2,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3319,NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)",pKa1,9.14,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3320,O=P(O)(O)Oc1ccc(Cl)cc1,"InChI=1S/C6H6ClO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)",pKa1,0.7,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3320,O=P(O)(O)Oc1ccc(Cl)cc1,"InChI=1S/C6H6ClO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)",pKa2,5.89,20,I=0.02,E3bg,Approximate,P60,,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3320,O=P(O)(O)Oc1ccc(Cl)cc1,"InChI=1S/C6H6ClO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H2,8,9,10)",pKa2,5.83,20,I=0.1-0.2,O5,Approximate,P60,,,"phenyl dihydrogen phosphate, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3321,Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,"InChI=1S/C6H6N2O5S/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h1-3H,7H2,(H,11,12,13)",pKa3,17.47,20,"C=0.001, in aq.NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3322,Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-],"InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)",pKa3,17.65,20,"C=0.001, in aq.NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 4-amino-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3322a,O=[N+]([O-])c1ccccc1OP(=O)(O)O,"InChI=1S/C6H6NO6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H2,10,11,12)",pKa2,5.6,32,C=0.01,E3bg,Uncertain,B173,,,"phenyl dihydrogen phosphate, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3323,CSc1nc2nn(C)nc2c(=O)[nH]1,"InChI=1S/C6H7N5OS/c1-11-9-3-4(10-11)7-6(13-2)8-5(3)12/h1-2H3,(H,7,8,10,12)",pKa1,7.28,20,C=0.00004,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 2-methyl-5-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3324,NS(=O)(=O)c1ccccc1,"InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",pKa1,10,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,Benzenesulfonamide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3325,Nc1ccccc1S(=O)(=O)O,"InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.49,25,,O5,Approximate,S21,,,"benzenesulfonic acid, 2-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Orthanilic acid,serjeant,,A,, +serjeant3326,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.75,25,,O5,Approximate,S21,,,"benzenesulfonic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Metanilic acid,serjeant,,A,, +serjeant3326,Nc1cccc(S(=O)(=O)O)c1,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.738,25,,,,S88,,,"benzenesulfonic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Metanilic acid,serjeant,,A,, +serjeant3327,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.34,15,,O5,Approximate,S23,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sulfanilic acid,serjeant,,A,, +serjeant3327,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.25,25,,O5,Approximate,S23,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sulfanilic acid,serjeant,,A,, +serjeant3327,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,2.93,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sulfanilic acid,serjeant,,A,, +serjeant3327,Nc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",pKa1,3.228,25,"C=0.025, mixed constant",,,S88,,,"benzenesulfonic acid, 4-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sulfanilic acid,serjeant,,A,, +serjeant3328,Cn1nnc2[nH]c(S(C)(=O)=O)nc(=O)c21,"InChI=1S/C6H7N5O3S/c1-11-3-4(9-10-11)7-6(8-5(3)12)15(2,13)14/h1-2H3,(H,7,8,12)",pKa1,2.96,20,C=0.00004,O5,Approximate,A40,,,"1H-1,2,3-Triazolo[4,5-d]pyrimidin-7(4H)-one, 1-methyl-5-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3329,Cn1nc2nc(S(C)(=O)=O)[nH]c(=O)c2n1,"InChI=1S/C6H7N5O3S/c1-11-9-3-4(10-11)7-6(8-5(3)12)15(2,13)14/h1-2H3,(H,7,8,10,12)",pKa1,3.54,20,C=0.000019,O5,Approximate,A40,,,"2H-1,2,3-Triazolo[4,5-d]pyrimidin-7(6H)-one, 2-methyl-5-methylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3331,O=S(=O)(O)C(O)c1ccccn1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-3-1-2-4-7-5/h1-4,6,8H,(H,9,10,11)",pKa1,4.05,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3331,O=S(=O)(O)C(O)c1ccccn1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-3-1-2-4-7-5/h1-4,6,8H,(H,9,10,11)",pKa2,9.7,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3332,O=S(=O)(O)C(O)c1cccnc1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-2-1-3-7-4-5/h1-4,6,8H,(H,9,10,11)",pKa1,4.6,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3332,O=S(=O)(O)C(O)c1cccnc1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-2-1-3-7-4-5/h1-4,6,8H,(H,9,10,11)",pKa2,9.53,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3333,O=S(=O)(O)C(O)c1ccncc1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-1-3-7-4-2-5/h1-4,6,8H,(H,9,10,11)",pKa1,4.95,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3333,O=S(=O)(O)C(O)c1ccncc1,"InChI=1S/C6H7NO4S/c8-6(12(9,10)11)5-1-3-7-4-2-5/h1-4,6,8H,(H,9,10,11)",pKa2,10.05,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, 1-hydroxy-1-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3334,Cc1[nH]c(=S)[nH]c(=O)c1C,"InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)",pKa1,8.08,25,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3334,Cc1[nH]c(=S)[nH]c(=O)c1C,"InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)",pKa1,8.06,35,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3334,Cc1[nH]c(=S)[nH]c(=O)c1C,"InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)",pKa1,7.76,45,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2,3-dihydro-5,6-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3335,CCSc1nc(=O)cc[nH]1,"InChI=1S/C6H8N2OS/c1-2-10-6-7-4-3-5(9)8-6/h3-4H,2H2,1H3,(H,7,8,9)",pKa1,7.01,25,Mixed constant,E3d,Uncertain,G2,,,"pyrimidin-4(1H)-one, 2-ethylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3336,Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",pKa1,10.58,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa1,4.42,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.29,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa1,4.15,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.54,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKaH1,1.8,25,I=0.1(KNO3),E3bg,Uncertain,M120,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa1,4.42,25,I=0.1(KNO3),E3bg,Approximate,M120,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant3337,O=P(O)(O)OCc1ccccn1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-3-1-2-4-7-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.3,25,I=0.1(KNO3),E3bg,Approximate,M120,,,2-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant3339,O=P(O)(O)OCc1ccncc1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)",pKa1,5.14,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3339,O=P(O)(O)OCc1ccncc1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.25,25,"C=0.001-0.002, I=0.1(KNO3)",E3bg,Approximate,M122,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3339,O=P(O)(O)OCc1ccncc1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)",pKa1,4.73,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3339,O=P(O)(O)OCc1ccncc1,"InChI=1S/C6H8NO4P/c8-12(9,10)11-5-6-1-3-7-4-2-6/h1-4H,5H2,(H2,8,9,10)",pKa2,6.42,80,"C=0.002, I=0.1(NaClO4)",E3bg,Approximate,M121,,,4-Pyridylmethyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3342,CC(C)C1NC(=S)NC1=O,"InChI=1S/C6H10N2OS/c1-3(2)4-5(9)8-6(10)7-4/h3-4H,1-2H3,(H2,7,8,9,10)",pKa1,8.7,18,I=0.01,O5,Uncertain,E4,,,"imidazolidin-4-one, 5-isopropyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+-3, +serjeant3343,CN1C(=O)C(C)(C)NC1=S,"InChI=1S/C6H10N2OS/c1-6(2)4(9)8(3)5(10)7-6/h1-3H3,(H,7,10)",pKa1,10.8,18,I=0.01,O5,Uncertain,E4,,,"imidazolidin-4-one, 3,5,5-trimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+-3, +serjeant3344,CC(CCCC(=O)O)(N(F)F)N(F)F,"InChI=1S/C6H10F4N2O2/c1-6(11(7)8,12(9)10)4-2-3-5(13)14/h2-4H2,1H3,(H,13,14)",pKa1,4.62,25,Mixed constant,E3bg,Approximate,B37,,,"hexanoic acid, 5,5-bis(difluoramino)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3345,CC(C)(CCC(=O)O)N(F)F,"InChI=1S/C6H11F2NO2/c1-6(2,9(7)8)4-3-5(10)11/h3-4H2,1-2H3,(H,10,11)",pKa1,4.35,25,Mixed constant,E3bg,Approximate,B37,,,"pentanoic acid, 4-difluoramino-4-methyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3346,CC1(C)SCNC1C(=O)O,"InChI=1S/C6H11NO2S/c1-6(2)4(5(8)9)7-3-10-6/h4,7H,3H2,1-2H3,(H,8,9)",pKa1,1.6,,I=0.1(KCl),E3bg,Uncertain,W13,,,"thiazolidine-4-carboxylic acid, 5,5-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3347,O=C(O)CN(CCS)CC(=O)O,"InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)",pKaH1,2.14,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-mercaptoethyl)",serjeant,,AH,, +serjeant3347,O=C(O)CN(CCS)CC(=O)O,"InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)",pKa1,8.17,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-mercaptoethyl)",serjeant,,A,20 (assumed), +serjeant3347,O=C(O)CN(CCS)CC(=O)O,"InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)",pKa2,10.79,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-mercaptoethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-mercaptoethyl)",serjeant,,A,20 (assumed), +serjeant3349,OCCNC(=S)C(=S)NCCO,"InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)",pKa1,10.71,25,"C=0.0001, I=0.5(NaClO4), mixed constant",O5,Approximate,P75,,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)",serjeant,,A,, +serjeant3349,OCCNC(=S)C(=S)NCCO,"InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)",pKa1,11.04,25,I=0.05-0.5,"O5, R4",Approximate,P75,,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)",serjeant,,A,, +serjeant3349,OCCNC(=S)C(=S)NCCO,"InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)",pKa2,13.92,25,"C=0.0001, I=0.5(NaClO4), mixed constant",O7,Uncertain,P75,,,"3,6-Diazaoctane-4,5-dithione, 1,8-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Ethanedithioamide, N,N'-bis(2-hydroxyethyl)",serjeant,,A,, +serjeant3350,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa1,8.03,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid, 2,7-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Cystine,serjeant,,A,, +serjeant3350,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",pKa2,8.8,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Uncertain,H23,,,"4,5-Dithiaoctanedioic acid, 2,7-diamino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Cystine,serjeant,,A,, +serjeant3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)",pKa1,2.72,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,NAPMP,serjeant,,A,, +serjeant3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)",pKa2,3.48,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,NAPMP,serjeant,,A,, +serjeant3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)",pKa3,5.59,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,NAPMP,serjeant,,A,, +serjeant3352,O=C(O)CCN(CC(=O)O)CP(=O)(O)O,"InChI=1S/C6H12NO7P/c8-5(9)1-2-7(3-6(10)11)4-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H2,12,13,14)",pKa4,10.41,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,W21,,,"3-Azahexanedioic acid, 3-phosphonomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,NAPMP,serjeant,,A,, +serjeant3354,O=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O,"InChI=1S/C6H12N2O7S3/c9-5(7-1-3-17(10,11)12)6(16)8-2-4-18(13,14)15/h1-4H2,(H,7,9)(H,8,16)(H,10,11,12)(H,13,14,15)",pKa1,11.97,25,"C=0.0001, I=0.01-0.10(KCl)",O5,Approximate,G29,,,"3,6-Diazaoctane-1,8-disulfonic acid, 4-oxo-5-thioxo-",['manual_inconsistent'],1,"Monothiooxamide, N,N'-bis(2-sulfoethyl)",serjeant,,A,, +serjeant3355,CCNC(=S)OC(C)C,"InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)",pK(NH),11.52,20,C=0.01,E,,L61,,,"3-Oxa-5-azaheptane-4-thione, 2-methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"O-Isopropyl thiocarbamate, N-ethyl",serjeant,,other,, +serjeant3356,C[S+](C)CCC(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1",pKaH1,1.9,,Determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pk unit,,Uncertain,K34,,,"butanoic acid, 2-amino-4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,L-Methionine S-methyl,serjeant,,AH,,D2O +serjeant3356,C[S+](C)CCC(N)C(=O)O,"InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1",pKa1,7.9,,Determined from infrared measurements in D2O and corrected to the corresponding value in water by subtracting 0.5 pk unit,"E3bg, O5",Uncertain,K34,,,"butanoic acid, 2-amino-4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,L-Methionine S-methyl,serjeant,,A,,D2O +serjeant3357,CCOP(=O)(NC(C)=O)OCC,"InChI=1S/C6H14NO4P/c1-4-10-12(9,11-5-2)7-6(3)8/h4-5H2,1-3H3,(H,7,8,9)",pK(NH),9.46,,Conditions not stated,E3bg,Uncertain,K2,,,N-acetyl- Diethyl phosphoramidate,['manual_no_smiles'],1,,serjeant,,other,, +serjeant3358,CC(C)P(O)(=S)C(C)C,"InChI=1S/C6H15OPS/c1-5(2)8(7,9)6(3)4/h5-6H,1-4H3,(H,7,9)",pKa1,3.03,20,"C=0.005 in 7% ethanol, 99.5% thione tautomer",E3bg,Uncertain,K6,,,Di-isopropylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant3359,CCCP(O)(=S)CCC,"InChI=1S/C6H15OPS/c1-3-5-8(7,9)6-4-2/h3-6H2,1-2H3,(H,7,9)",pKa1,2.58,20,"C=0.0004-0.05, concentration constant",C2,Approximate,K63,,,Dipropylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,, +serjeant3359,CCCP(O)(=S)CCC,"InChI=1S/C6H15OPS/c1-3-5-8(7,9)6-4-2/h3-6H2,1-2H3,(H,7,9)",pKa1,2.83,,"C=0.005 in 7% ethanol, 99% thione tautomer",E3bg,Uncertain,K6,,,Dipropylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant3360,CC(C(=O)NO)[N+](C)(C)C.[I-],"InChI=1S/C6H14N2O2.HI/c1-5(6(9)7-10)8(2,3)4;/h5H,1-4H3,(H-,7,9,10);1H",pKa1,6.65,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"Propanohydroxamic acid, 2-trimethylammonio-, iodide",['manual_inconsistent'],1,((1-Hydroxycarbamoyl)ethyl)trimethylammonium iodide,serjeant,,A,25(?), +serjeant3362,CCCCOP(O)(=S)CC,"InChI=1S/C6H15O2PS/c1-3-5-6-8-9(7,10)4-2/h3-6H2,1-2H3,(H,7,10)",pKa1,2.21,20,"C=0.005 in 7% ethanol, 91% thione tautomer",E3bg,Very uncertain,K6,,,O-Butyl O-hydrogen ethylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol +serjeant3363,CCCCP(O)(=S)OCC,"InChI=1S/C6H15O2PS/c1-3-5-6-9(7,10)8-4-2/h3-6H2,1-2H3,(H,7,10)",pKa1,2.11,20,"C=0.005 in 7% ethanol, 90% thione tautomer",E3bg,Very uncertain,K6,,,O-Ethyl O-hydrogen butylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol +serjeant3364,CC(C)OP(=S)(S)OC(C)C,"InChI=1S/C6H15O2PS2/c1-5(2)7-9(10,11)8-6(3)4/h5-6H,1-4H3,(H,10,11)",pKa1,1.82,20,C=0.005 in 7% ethanol,E3bg,Very uncertain,"K6, K5",,,"O,O-Di-isopropyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant3365,CCCOP(=S)(S)OCCC,"InChI=1S/C6H15O2PS2/c1-3-5-7-9(10,11)8-6-4-2/h3-6H2,1-2H3,(H,10,11)",pKa1,1.75,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Very uncertain,"K5, K6",,,"O,O-Dipropyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant3366,CC(C)OP(O)(=S)OC(C)C,"InChI=1S/C6H15O3PS/c1-5(2)8-10(7,11)9-6(3)4/h5-6H,1-4H3,(H,7,11)",pKa1,1.59,20,"C=0.005 in 7% ethanol, 54% thiol tautomer",E3bg,Very uncertain,K6,,,"O,O-Di-isopropyl, O-hydrogen phosphorothioate-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant3367,CCCOP(O)(=S)OCCC,"InChI=1S/C6H15O3PS/c1-3-5-8-10(7,11)9-6-4-2/h3-6H2,1-2H3,(H,7,11)",pKa1,1.55,20,"C=0.005 in 7% ethanol, 50% thiol tautomer",E3bg,Very uncertain,K6,,,"O,O-Dipropyl, hydrogen phosphorothioate-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant3369,F[B-](F)(F)F.N#[N+]c1ccc(O)cc1,"InChI=1S/C6H4N2O.BF4/c7-8-5-1-3-6(9)4-2-5;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,3.47,0,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 4-hydroxy-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3369,F[B-](F)(F)F.N#[N+]c1ccc(O)cc1,"InChI=1S/C6H4N2O.BF4/c7-8-5-1-3-6(9)4-2-5;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,3.4,25,Mixed constant,O5,Uncertain,L36,,,"benzenediazonium fluoborate, 4-hydroxy-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3370,NS(=O)(=O)c1ccc(Cl)cc1,"InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)",pKa1,9.77,20,"C=0.0025 1=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3371,O=S(=O)(NBr)c1ccccc1,"InChI=1S/C6H6BrNO2S/c7-8-11(9,10)6-4-2-1-3-5-6/h1-5,8H",pKa1,4.95,25,C=0.00125,E3bg,Approximate,H16,,,"benzenesulfonamide, N-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3374,O=C(O)CN(CCF)CCCl,"InChI=1S/C6H11ClFNO2/c7-1-3-9(4-2-8)5-6(10)11/h1-5H2,(H,10,11)",pKaH1,2.65,,Conditions not stated,,Uncertain,B84,,,"acetic acid, N-(2-chloroethyl)-N-(2-fluoroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3374,O=C(O)CN(CCF)CCCl,"InChI=1S/C6H11ClFNO2/c7-1-3-9(4-2-8)5-6(10)11/h1-5H2,(H,10,11)",pKa1,6.2,,Conditions not stated,,Uncertain,B84,,,"acetic acid, N-(2-chloroethyl)-N-(2-fluoroethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3375,CCOP(=O)(NC(=O)C(Cl)(Cl)Cl)OCC,"InChI=1S/C6H11Cl3NO4P/c1-3-13-15(12,14-4-2)10-5(11)6(7,8)9/h3-4H2,1-2H3,(H,10,11,12)",pK(NH),4.77,,Conditions not stated,E3bg,Uncertain,K2,,,"diethyl phosphoramidate, N-(trichloroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant3376,CCOP(=O)(NC(=O)C(F)(F)F)OCC,"InChI=1S/C6H11F3NO4P/c1-3-13-15(12,14-4-2)10-5(11)6(7,8)9/h3-4H2,1-2H3,(H,10,11,12)",pK(NH),4.16,,Conditions not stated,E3bg,Uncertain,K2,,,"diethyl phosphoramidate, N-(trifluoroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant3377,CCOP(=O)(NC(=O)C(Cl)Cl)OCC,"InChI=1S/C6H12Cl2NO4P/c1-3-12-14(11,13-4-2)9-6(10)5(7)8/h5H,3-4H2,1-2H3,(H,9,10,11)",pK(NH),6.05,,Conditions not stated,E3bg,Uncertain,K2,,,"diethyl phosphoramidate, N-(dichloroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant3378,CCOP(=O)(NC(=O)CCl)OCC,"InChI=1S/C6H13ClNO4P/c1-3-11-13(10,12-4-2)8-6(9)5-7/h3-5H2,1-2H3,(H,8,9,10)",pK(NH),7.66,,Conditions not stated,E3bg,Uncertain,K2,,,"diethyl phosphoramidate, N-(chloroacetyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant3379,C#CC#CC#CC(=O)O,"InChI=1S/C7H2O2/c1-2-3-4-5-6-7(8)9/h1H,(H,8,9)",pKa1,1.67,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4,6-Heptatriynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3380,O=C(O)c1cc(=O)cc(C(=O)O)o1,"InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)",pKa2,2.36,25,"C=0.001, mixed constant",E3bg,Approximate,M86,,,"4H-Pyran-2,6-dicarboxylic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidonic acid,serjeant,,A,, +serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa1,1.83,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,20-25, +serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa2,2.11,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,20-25, +serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,11.25,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,20-25, +serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,10.08,25,"C=0.005, mixed constant",O5,Approximate,M86,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,25 (assumed), +serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,10.3,25,I=0.01-0.5(NaCl),"E3bg, R4",Approximate,C47,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,, +serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,9.35,25,I=0.5(NaCl),"E3bg,O5",Approximate,C46,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,, +serjeant3381,O=C(O)c1cc(=O)c(O)c(C(=O)O)o1,"InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)",pKa3,10.81,24,I=0.19,E3bg,Approximate,T60,,,"h-Pyran-2,6-dicarboxylic acid, 3-hydroxy-4-oxo-",['manual_inconsistent'],1,Meconic acid,serjeant,,A,, +serjeant3382,N#CC1=C(C#N)CC=C1,"InChI=1S/C7H4N2/c8-4-6-2-1-3-7(6)5-9/h1-2H,3H2",pKa1,1.11,,Conditions not stated,O5,Uncertain,W10a,,,"1,3-Cyclopentadiene-1,2-dicarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3383,N#CC1=CCC(C#N)=C1,"InChI=1S/C7H4N2/c8-4-6-1-2-7(3-6)5-9/h1,3H,2H2",pKa1,2.52,,Conditions not stated,O5,Uncertain,W10a,,,"1,3-Cyclopentadiene-1,3-dicarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3384,O=Cc1ccccc1,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,pKa1,14.9,25,"C=0.0001, in 1% ethanol pk of hydrate","O7, R4",Uncertain,B111,,,Benzaldehyde,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3385,O=Cc1ccccc1O,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",pKa1,8.374,25,"I=0.5(KCl), mixed constant",O5,Approximate,R35,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylaldehyde,serjeant,,A,, +serjeant3385,O=Cc1ccccc1O,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",pKa1,8.37,25,Variation with I: pK=8.37-0.78 (I^(1/2)),O5,Approximate,G40,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylaldehyde,serjeant,,A,, +serjeant3385,O=Cc1ccccc1O,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",pKa1,8.34,20,"I=0.1-0.15(NaClO4), - mixed constant",E3bg,Approximate,P30,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylaldehyde,serjeant,,A,, +serjeant3385,O=Cc1ccccc1O,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",pKa1,8.22,25,"I=0.5(KCl), mixed constant",E3bg,Approximate,L26,,,"benzaldehyde, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylaldehyde,serjeant,,A,, +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.76,10,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.61,25,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.47,40,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.35,55,"I=0.1(NaClO4), concentration constantOther value in V2","O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.61,25,I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96,E3d,Approximate,L52,Thermodynamic quantities are also given, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.615,25,I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96,O5,Approximate,R35,, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.6,25,I=0.0017. Equation for variation of pK with temperature for values in the temperature range 14.9 to 55.96,O5,Approximate,C70,, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.62,25,C=0.0002,O5,Approximate,M19,, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.45,25,I=0.1,O5,Approximate,M19,, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3387,O=Cc1ccc(O)cc1,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",pKa1,7.38,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given, Other value in V2,"benzaldehyde, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.205,25,"C=0.002-0.008, mixed constant","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.204,25,Value calculated from thermodynamic data given in reference C61,O5a,Reliable,B91,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.205,25,m=0.005-0.02,E1cg,Reliable,K30,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.21,25,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.202,25,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.01,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,Y12,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.01,31,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,R11,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.99,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,W32,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.16,25,Probably mixed constant,O5,Uncertain,W12,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.65,25,Probably mixed constant,O5,Uncertain,W12,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pK(benzoic acid-2_6-d2),4.2,25,"C=0.004-0.011, mixed constant",C1,Approximate,S120,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pK(benzoic acid-d5),4.21,24.6,"C=0.002-0.008, mixed constant",C1,Approximate,S120,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.107,25,"C=0.002-0.008, mixed constant +P=500 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.021,25,"C=0.002-0.008, mixed constant +P=1000 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.943,25,"C=0.002-0.008, mixed constant +P=1500 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.865,25,"C=0.002-0.008, mixed constant +P=2000 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.795,25,"C=0.002-0.008, mixed constant +P=2500 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,3.726,25,"C=0.002-0.008, mixed constant +P=3000 (bar)","C2, R1b",Reliable,F18,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.24,50,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.35,100,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.55,150,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.85,200,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,5.05,225,m=0.01. Equation derived for temperature variation,"C2, R1b",Approximate,E13,," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.218,15,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.208,20,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.205,30,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.21,35,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3388,O=C(O)c1ccccc1,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",pKa1,4.219,40,m=0.01. Equation derived for temperature variation,O5,Approximate,W38,Thermodynamic quantities are derived from the results," Other values at high pressures given in C61 + - Other values in H17 H33 L32 P4 P24 P25 R33 S88 S115 S120 T61 and W29",Benzoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKaH1,-0.53,25,"In aq. H2SO4, Ho scale",O6,Uncertain,B41,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,AH,,H2SO4 +serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,6.67,25,"I=0.5(NaCl), concentration constant. Mean of E3bg and O5 determination",O6,Approximate,B41,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,A,, +serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,7,20,"I=0.5(NaCl), concentration constant. Mean of E3bg and O5 determination",E3bg,Approximate,C75,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,A,, +serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,6.694,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,C7,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,A,, +serjeant3389,O=c1cccccc1O,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,6.42,25,I=2.0,O5,Approximate,O13,, Other values in O10 and Y15,"1,4,6-Cycloheptatrien-1-one, 2-hydroxy-",['manual_inconsistent'],1,Tropolone,serjeant,,A,, +serjeant3390,CCC#CC#CC(=O)O,"InChI=1S/C7H6O2/c1-2-3-4-5-6-7(8)9/h2H2,1H3,(H,8,9)",pKa1,1.9,25,"C=0.01 I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Heptadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3391,CC#CC#CCC(=O)O,"InChI=1S/C7H6O2/c1-2-3-4-5-6-7(8)9/h6H2,1H3,(H,8,9)",pKa1,3.23,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"3,5-Heptadiynoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3392,O=Cc1cccc(O)c1O,"InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H",pKa1,7.73,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant3392,O=Cc1cccc(O)c1O,"InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H",pKa2,10.91,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant3393,O=Cc1ccc(O)cc1O,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H",pKa1,7.1,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant3393,O=Cc1ccc(O)cc1O,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H",pKa2,9.42,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant3393,O=Cc1ccc(O)cc1O,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H",pKa1,7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzaldehyde, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1-4% ethanol +serjeant3394,O=Cc1cc(O)ccc1O,"InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",pKa1,8.28,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant3394,O=Cc1cc(O)ccc1O,"InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H",pKa2,10.29,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"benzaldehyde, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant3395,O=Cc1c(O)cccc1O,"InChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H",pKa1,7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzaldehyde, 2,6-dihydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1-4% ethanol +serjeant3396,O=Cc1ccc(O)c(O)c1,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",pKa1,7.19,25,"C=0.01, I=0.1(KCl), concentration constant",E3bg,Approximate,A69,,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3396,O=Cc1ccc(O)c(O)c1,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",pKa1,7.27,,"C=0.01, I=0.1(KCl), concentration constant",E and O,,H15,,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3396,O=Cc1ccc(O)c(O)c1,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",pKa2,11.4,,"C=0.01, I=0.1(KCl), concentration constant",E and O,,H15,,,"benzaldehyde, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.08,1,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.55,1,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.99,25,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,12.95,25,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.91,45,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,12.48,45,"C=0.002, I=0.1 (KCl), mixed constants",O5,Uncertain,H33,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.015,20,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.991,30,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.978,40,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.975,50,"C=0.002, I=0.1 (KCl), mixed constants",O5,Approximate,G11,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.93,25,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",O,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.65,25,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",O,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.093,5,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",C1,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.959,40,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",C1,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.047,70,"I=0.6-3.0 (NaCl,KCl,NaNO3,KNO3,NaClO4)",C1,,V5,Thermodynamic quantities are derived from the results, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3,25,C=0.0005-0.011,"C2, R1b",Approximate,C61,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.7,25,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.9,25,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M99,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.45,34.9,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.4,34.9,"C=0 by extrapolation, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M99,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.97,25,C=0.001,O5,Reliable,E24,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.6,25,C=0.001,O7,Uncertain,E24,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,25 (assumed), +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.98,20,"I=0.1-0.15(NaClO4), mixed constants",E3bg,Approximate,P30,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.61,20,"I=0.1-0.15(NaClO4), mixed constants",O7,Uncertain,P30,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,20 (assumed), +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.15,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa2,13.2,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,25 (assumed), +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.81,37,"I=0.15(KNO3), mixed constant",E3bg,Approximate,P34,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.82,25,I=0.1(NaClO4),E3bg,Approximate,P7,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.82,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,A18,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.01,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,G21,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,,D2O +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.57,25,"I=0.5(NaClO4), concentration constant",E3bg,Approximate,G21,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,,A,25 (assumed),D2O +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.87,25,"C=0.0005-0.011 +P=1010 (atm)","C2, R1b",Approximate,C61,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,1010 (atm),A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.76,25,"C=0.0005-0.011 +P=2010 (atm)","C2, R1b",Approximate,C61,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,2010 (atm),A,, +serjeant3397,O=C(O)c1ccccc1O,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",pKa1,2.66,25,"C=0.0005-0.011 +P=2780 (atm)","C2, R1b",Approximate,C61,, Other values in A11 B31 B123 C23 D56 L37 P24 P25 S88 W32 and Y3,"benzoic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Salicylic acid,serjeant,2780 (atm),A,, +serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,3.96,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.61,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.3,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,10.25,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.08,25,C=0.0003-0.002,C1,Approximate,B123,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.98,25,C=0.0003-0.002,O5,Approximate,C71,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3398,O=C(O)c1cccc(O)c1,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.73,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"benzoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.67,25,Other values in A1 and E20,E1 and O5,Approximate,P4,Thermodynamic quantities are given, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.37,25,Other values in A1 and E20,E1 and O5,Approximate,P4,Thermodynamic quantities are given, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.6,1,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.39,1,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.5,25,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.11,25,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.42,45,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.02,45,"C=0.002, I=0.1(KCl), mixed constants",O5,Approximate,H33,Thermodynamic quantities are derived from the results, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.36,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,8.99,20,"I=0.1 (KCl), mixed constants",E3bg,Approximate,W32,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa1,4.53,25,C=0.0003-0.004,C1,Approximate,B123,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.32,25,"I=0.11(KCl), mixed constant",E3bg,Approximate,H51,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3399,O=C(O)c1ccc(O)cc1,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",pKa2,9.39,25,"I=0.11(KCl), mixed constant",O5,Approximate,C70,, Other values in A1 and E20,"benzoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3400,CC1=CC(=O)C=C(O)C1=O,"InChI=1S/C7H6O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9H,1H3",pKa1,4.04,20,"C=0.0001, mixed constant",O5,Uncertain,M128,,,"1,4-Benzoquinone, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3401,O=c1ccccc(O)c1O,"InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)",pKa1,6.72,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3401,O=c1ccccc(O)c1O,"InChI=1S/C7H6O3/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H2,8,9,10)",pKa2,11.52,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3402,O=c1cccc(O)cc1O,"InChI=1S/C7H6O3/c8-5-2-1-3-6(9)7(10)4-5/h1-4,8H,(H,9,10)",pKa1,5.76,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3402,O=c1cccc(O)cc1O,"InChI=1S/C7H6O3/c8-5-2-1-3-6(9)7(10)4-5/h1-4,8H,(H,9,10)",pKa2,9.52,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3403,O=c1ccc(O)ccc1O,"InChI=1S/C7H6O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,8H,(H,9,10)",pKa1,6.47,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,5-dihydroxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3403,O=c1ccc(O)ccc1O,"InChI=1S/C7H6O3/c8-5-1-3-6(9)7(10)4-2-5/h1-4,8H,(H,9,10)",pKa2,10.1,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2,5-dihydroxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3404,O=C(O)c1cccc(O)c1O,"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,2.914,25,C=0.0002-0.0012,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,3-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.11,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa2,8.55,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa3,14,25,"C=0.005, I=0.25(NaClO4), mixed constants",O7,Uncertain,M74,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.3,25,"C=0.005, I=0.25(NaClO4), mixed constants",O5,Approximate,M65,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa2,9.12,25,"C=0.005, I=0.25(NaClO4), mixed constants",O5,Approximate,M65,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa3,15.6,25,"C=0.005, I=0.25(NaClO4), mixed constants",O5,Uncertain,M65,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.33,30,I=0.01,O,,G59,Thermodynamic quantities are also given, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa2,8.91,30,I=0.01,O,,G59,Thermodynamic quantities are also given, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.325,25,C=0.00029-0.0051,"C1, R1a, K1a, K2e",Reliable,D40,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3405,O=C(O)c1ccc(O)cc1O,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",pKa1,3.1,25,I=0.1(NaClO4),E3bg,Approximate,P7,, Other values in D56 and R14,"benzoic acid, 2,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3406,O=C(O)c1cc(O)ccc1O,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,2.951,25,C=0.00028-0.0027,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3406,O=C(O)c1cc(O)ccc1O,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,2.98,25,"C=0.00022, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3407,O=C(O)c1c(O)cccc1O,"InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,1.051,25,C=0.00028-0.0021,"C1, R1a, K1a, K2e",Approximate,D40,,,"benzoic acid, 2,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3407,O=C(O)c1c(O)cccc1O,"InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)",pKa1,1.07,25,I=0.1(NaClO4),E3bg,Uncertain,P7,,,"benzoic acid, 2,6-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa1,4.26,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa2,8.64,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Approximate,M74,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa3,13.1,25,"C=0.005, I=0.25(NaClO4), mixed constants",E3bg and O5,Uncertain,M74,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa1,4.38,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M112,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa2,8.67,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M112,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa3,11.94,30,"I=0.1 (KCl), mixed constants",E3bg,Uncertain,M112,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,30 (assumed), +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa1,4.4,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa2,8.83,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa3,12.6,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,A80,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,30 (assumed), +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa1,4.491,25,C=0.00023-0.0016,"C1, R1a, K1a, K2e",Reliable,D40,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3408,O=C(O)c1ccc(O)c(O)c1,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",pKa2,9.15,25,"I=0.1(KCl), concentration constant",E3bg,Uncertain,A1,, Other values in H15 and J10,"benzoic acid, 3,4-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3409,O=C(O)c1cc(O)cc(O)c1,"InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)",pKa1,4.039,25,C=0.0004-0.0016,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 3,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,3.13,20,"I=0.1(KNO3)., mixed constants",E3bg,Approximate,B27,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa2,8.84,20,"I=0.1(KNO3)., mixed constants",E3bg,Approximate,B27,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa3,12.4,20,"I=0.1(KNO3)., mixed constants",E3bg,Uncertain,B27,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,20 (assumed), +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.27,25,I=0.1 (KCl),E,,A72,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa2,8.68,25,I=0.1 (KCl),E,,A72,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.46,30,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa2,8.78,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.49,40,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.53,50,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.56,60,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.64,70,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3410,O=C(O)c1cc(O)c(O)c(O)c1,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",pKa1,4.77,80,I=0.1 (KCl),E3bg,Approximate,R9,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Gallic acid,serjeant,,A,, +serjeant3411,COC(=O)c1occc1C(=O)O,"InChI=1S/C7H6O5/c1-11-7(10)5-4(6(8)9)2-3-12-5/h2-3H,1H3,(H,8,9)",pKa1,3.09,,Conditions not stated,E3bg,Uncertain,O1,,,"3-Furancarboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3412,COC(=O)c1cocc1C(=O)O,"InChI=1S/C7H6O5/c1-11-7(10)5-3-12-2-4(5)6(8)9/h2-3H,1H3,(H,8,9)",pKa1,3.75,25,C=0.005-0.009,E3bg,Approximate,M11,,,"3-Furancarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3412,COC(=O)c1cocc1C(=O)O,"InChI=1S/C7H6O5/c1-11-7(10)5-3-12-2-4(5)6(8)9/h2-3H,1H3,(H,8,9)",pKa1,3.75,,Conditions not stated,E3bg,Uncertain,O1,,,"3-Furancarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3413,COc1coc(C(=O)O)cc1=O,"InChI=1S/C7H6O5/c1-11-6-3-12-5(7(9)10)2-4(6)8/h2-3H,1H3,(H,9,10)",pKa1,1.53,25,,C1,Uncertain,S11,,,"4H-Pyran-2-carboxylic acid, 5-methoxy-4-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3414,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,13.2,20,C=0.0001 in 0.01M buffer,O5,Uncertain,B127,,,Benzimidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3414,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.86,25,C=0.0001,O5,Uncertain,T21,,,Benzimidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3414,c1ccc2[nH]cnc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",pKa1,12.86,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,Benzimidazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH +serjeant3415,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKa1,13.8,25,C=0.0001,O7,Uncertain,T21,,,1H-Indazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3415,c1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",pKa1,13.8,25,"In aq.KOH, H_ scale",O7,Uncertain,Y2,,,1H-Indazole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH +serjeant3416,OCc1ccccc1,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",pKa1,15.4,25,,KIN,Uncertain,M126,,,"methanol, phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Benzyl alcohol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.22,25,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.333,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.32,25,C=0.0002,O5,Approximate,H32,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.29,25,C=0.0002,O5,Approximate,B77,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.1,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pK(excited),5.3,,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,other,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.15,30,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.095,35,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,9.99,45,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,9.9,55,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,9.82,65,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,9.78,70,"pK of electronically excited singlet state calculated assuming +pk=10.28 in ground state","E1a, R4",Approximate,L66,,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.655,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.566,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.488,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.409,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.268,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3417,Cc1ccccc1O,"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,10.169,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,o-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.098,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.09,25,C=0.00004,O5,Approximate,B77,, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.09,25,C=0.0002,O5,Approximate,H32,, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,9.82,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pK(excited),4.2,,"pK of electronically excited singlet state calculated assuming +pk=10.09 in ground state",FLU/O5,Very uncertain,B25,, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,other,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.406,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.34,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.24,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.165,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,10.032,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3418,Cc1cccc(O)c1,"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,9.936,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results, Other values in H51 and M128,"phenol, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,m-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.276,25,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.26,25,C=0.00005,O5,Approximate,B77,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.27,25,C=0.00017,O5,Approximate,H32,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.1,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.02,25,"I=0.5(KNO3), mixed constant",E3bg,Approximate,M5,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.3,20,C=0.005,E3bg,Approximate,D31,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pK(excited),4.1,,"pk of electronically calculated excited singlet state, assuming pk=10.26 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,other,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.597,5,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.501,10,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.423,15,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.349,20,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.214,30,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3419,Cc1ccc(O)cc1,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,10.118,38,C=0.00005,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 4-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,p-Cresol,serjeant,,A,, +serjeant3420,Cc1cccc(O)c1O,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3",pKa1,9.51,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3420,Cc1cccc(O)c1O,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3",pKa2,10.9,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa1,9.67,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa2,12.77,20,"I=0.1, mixed constants",E3bg,Uncertain,S128,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa1,9.7,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa2,12.95,25,"I=0.1 (KCl), concentration constants",O5,Uncertain,A1,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa1,9.44,,"I=0.1 (KCl), concentration constants",E and O,,H15,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3421,Cc1ccc(O)c(O)c1,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",pKa2,11.9,,"I=0.1 (KCl), concentration constants",E and O,,H15,,,"1,2-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3422,Cc1c(O)cccc1O,"InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3",pKa1,9.61,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3422,Cc1c(O)cccc1O,"InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3",pKa2,11.98,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3423,Cc1ccc(O)cc1O,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3",pKa1,9.46,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3423,Cc1ccc(O)cc1O,"InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3",pKa2,11.42,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3424,Cc1cc(O)cc(O)c1,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",pKa1,9.36,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3424,Cc1cc(O)cc(O)c1,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",pKa2,11.66,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant3424,Cc1cc(O)cc(O)c1,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",pKa1,9.48,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3424,Cc1cc(O)cc(O)c1,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",pKa2,11.2,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"1,3-Benzenediol, 5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.2,13.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.1,20.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.05,25.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.72,13.2,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.67,19.6,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.62,25.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.25,14,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.85,14,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.15,21,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.75,21,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa1,10.15,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3425,Cc1cc(O)ccc1O,"InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3",pKa2,11.75,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"1,4-Benzenediol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.84,25,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pK(excited),2.9,,"pk of electronically excited singlet state, calculated assuming pk=9.92 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.91,20,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.77,30,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.71,35,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.65,40,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.59,45,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.53,50,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.48,55,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3426,OCc1ccccc1O,"InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2",pKa1,9.42,60,C=0.1,E3d,Approximate,Z4,,,"phenol, 2-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3427,OCc1cccc(O)c1,"InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2",pKa1,3,,"pk of electronically excited singlet state, calculated assuming pk=9.83 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 3-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.73,25,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pK(excited),3,,"pK of the electronically excited singlet state +calculated assuming pk=9.82 in the ground state",FLU/O5,Very uncertain,B25,,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.79,20,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.68,30,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.63,35,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.58,40,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.53,45,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.48,50,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.43,55,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3428,OCc1ccc(O)cc1,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",pKa1,9.39,60,C=0.1,E3d,Approximate,Z4,Thermodynamic quantities are derived from the results,,"phenol, 4-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3429,COc1ccccc1O,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,9.98,25,"I=0.1(KCl), mixed constant +pk of electronically excited singlet state calcualted assuming pk=9.98 in ground state",O5,Approximate,B77,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3429,COc1ccccc1O,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,9.9,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3429,COc1ccccc1O,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,9.85,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3429,COc1ccccc1O,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pK(excited),5.2,25,"I=0.1(KCl), mixed constant +pk of electronically excited singlet state calcualted assuming pk=9.98 in ground state","FLU/O5, E3bg",Very uncertain,B25,,,"phenol, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.652,25,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.65,25,m=0.00026,O5,Approximate,B77,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.5,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.62,25,"I=0.1(KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,10.2,25,"I=0.1(KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pK(excited),2.7,,"pK of electronically excited singlet state +calculated assuming pk=9.65 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.936,5,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.858,10,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.784,15,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.716,20,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.593,30,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.537,35,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.486,40,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.438,45,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.393,50,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.352,55,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3430,COc1cccc(O)c1,"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.313,60,m=0.00026,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.21,25,"pk of electronically excited singlet state, calculated assuming pk=10.20 in ground state",O5,Approximate,B77,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.13,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,9.89,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.12,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.05,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.24,25,"I=0.1 (KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,10.85,25,"I=0.1 (KCl), mixed constant",O5,Uncertain,W12,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant3431,COc1ccc(O)cc1,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pK(excited),4.7,,"pk of electronically excited singlet state, calculated assuming pk=10.20 in ground state",FLU/O5,Very uncertain,B25,,,"phenol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant3432,COC(=O)C1=C(C(=O)O)CC1,"InChI=1S/C7H8O4/c1-11-7(10)5-3-2-4(5)6(8)9/h2-3H2,1H3,(H,8,9)",pKa1,3.19,25,C=0.005-0.009,E3bg,Approximate,M11,,,"1-Cyclobutene-1-carboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3433,O=C(O)C1=C(C(=O)O)CCC1,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)",pKa1,1.64,25,C=0.005-0.09,E3bg,Approximate,M11,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3433,O=C(O)C1=C(C(=O)O)CCC1,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)",pKa2,7.27,25,C=0.005-0.09,E3bg,Approximate,M11,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3433,O=C(O)C1=C(C(=O)O)CCC1,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)",pKa1,3.36,20,C=0.001-0.002,E3bg,Uncertain,I4,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3433,O=C(O)C1=C(C(=O)O)CCC1,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h1-3H2,(H,8,9)(H,10,11)",pKa2,7.18,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant3434,O=C(O)C1=CCC(C(=O)O)C1,"InChI=1S/C7H8O4/c8-6(9)4-1-2-5(3-4)7(10)11/h1,5H,2-3H2,(H,8,9)(H,10,11)",pKa1,4.27,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,4-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3434,O=C(O)C1=CCC(C(=O)O)C1,"InChI=1S/C7H8O4/c8-6(9)4-1-2-5(3-4)7(10)11/h1,5H,2-3H2,(H,8,9)(H,10,11)",pKa2,5.1,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,4-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3435,O=C(O)C1=CCCC1C(=O)O,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h2,5H,1,3H2,(H,8,9)(H,10,11)",pKa1,4.03,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,5-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3435,O=C(O)C1=CCCC1C(=O)O,"InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5(4)7(10)11/h2,5H,1,3H2,(H,8,9)(H,10,11)",pKa2,5.92,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1-Cyclopentene-1,5-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3436a,O=C1C[C@@H]([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5+",pKa1,3.9,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3436a,O=C1C[C@@H]([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5+",pKa2,5.6,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3436b,O=C1C[C@H]([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m1/s1",pKa1,3.59,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3436b,O=C1C[C@H]([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m1/s1",pKa2,5.34,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid, 4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3437,Cc1ccccc1S,"InChI=1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3",pKa1,6.64,26,,O5,Uncertain,D9,,,"benzenethiol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,26-27, +serjeant3438,Cc1cccc(S)c1,"InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,6.66,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3438,Cc1cccc(S)c1,"InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3",pKa1,6.58,25,"m=0.0001, I<0.15",O5,Approximate,D9,,,"benzenethiol, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3439,Cc1ccc(S)cc1,"InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,6.82,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3439,Cc1ccc(S)cc1,"InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,6.5,35,I=1.0,O5,Approximate,F13,,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3439,Cc1ccc(S)cc1,"InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",pKa1,6.52,23,I=1.0,O5,Approximate,D9,,,"benzenethiol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3440,SCc1ccccc1,"InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",pKa1,9.43,25,,O5,Approximate,K58,,,"methanethiol, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3441,O=C(O)C12CCC(C1)C2,"InChI=1S/C7H10O2/c8-6(9)7-2-1-5(3-7)4-7/h5H,1-4H2,(H,8,9)",pKa1,4.46,25,C=0.01,E3d,Approximate,"W27, W28",,,Bicyclo[2.1.1]hexane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3442,O=CC1CCCCC1=O,"InChI=1S/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5-6H,1-4H2",pKa1,6.35,20,C=0.008,E3bg,Approximate,S42,,,"cyclohexanecarbaldehyde, 2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3443,CC1CCC=C(O)C1=O,"InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h4-5,8H,2-3H2,1H3",pKa1,11.23,20,60% enol form,E3bh,Approximate,S52,,,"2-Cyclohexen-1-one, 2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3444,CC(=O)C1CCCC1=O,"InChI=1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3",pKa1,7.82,20,C=0.007-0.009,E3bg,Approximate,S42,,,"cyclopentanone, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3445,CC1=C(C(=O)O)C1(C)C,"InChI=1S/C7H10O2/c1-4-5(6(8)9)7(4,2)3/h1-3H3,(H,8,9)",pKa1,3.7,,Conditions not stated,,Uncertain,C65,,,"cyclopropene-1-carboxylic acid, 2,3,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3446,CCCCC#CC(=O)O,"InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H2,1H3,(H,8,9)",pKa1,2.6,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,2-Heptynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3447,C#CCCCCC(=O)O,"InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)",pKa1,4.57,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,6-Heptynoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3448,CC(C)(C)C#CC(=O)O,"InChI=1S/C7H10O2/c1-7(2,3)5-4-6(8)9/h1-3H3,(H,8,9)",pKa1,2.66,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2-Pentynoic acid, 4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3449,O=C(O)CC1CCCC1=O,"InChI=1S/C7H10O3/c8-6-3-1-2-5(6)4-7(9)10/h5H,1-4H2,(H,9,10)",pKa1,4.58,20,C=0.001-0.002,E3bg,Approximate,I4,,,"acetic acid, 2-(2-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3450,O=C(O)CC1CCC(=O)C1,"InChI=1S/C7H10O3/c8-6-2-1-5(3-6)4-7(9)10/h5H,1-4H2,(H,9,10)",pKa1,4.64,20,C=0.001-0.002,E3bg,Approximate,I4,,,"acetic acid, 2-(3-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3451,O=C1CCC(C(=O)O)CC1,"InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)",pKa1,4.38,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3452,CCC(C(=O)O)=C(C)C(=O)O,"InChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11)",pKa1,3.2,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3452,CCC(C(=O)O)=C(C)C(=O)O,"InChI=1S/C7H10O4/c1-3-5(7(10)11)4(2)6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.1,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3453a,[C@@H]1([C@H](CCC1)C(=O)O)C(=O)O,"InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5+",pKa1,4.42,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3453a,[C@@H]1([C@H](CCC1)C(=O)O)C(=O)O,"InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5+",pKa2,6.57,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3453b,[C@@H]1([C@@H](CCC1)C(=O)O)C(=O)O,"InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m1/s1",pKa1,4.14,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant3453b,[C@@H]1([C@@H](CCC1)C(=O)O)C(=O)O,"InChI=1S/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m1/s1",pKa2,5.24,20,C=0.001-0.002,E3bg,Approximate,I4,,,"1,2-Cyclopentanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant3454a,CC1(C(=O)O)CC1(C)C(=O)O,"InChI=1S/C7H10O4/c1-6(4(8)9)3-7(6,2)5(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)",pKa1,4.06,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic-acid, 1,2-dimethyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3454a,CC1(C(=O)O)CC1(C)C(=O)O,"InChI=1S/C7H10O4/c1-6(4(8)9)3-7(6,2)5(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.56,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic-acid, 1,2-dimethyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa1,2.61,10.3,"I=0.111, mixed constants",E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, +serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa2,8.17,10.3,"I=0.111, mixed constants",E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, +serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa1,2.3,25,I=0.115,E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, +serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa2,8.01,25,I=0.115,E3bg,Approximate,H20,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, +serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa1,2.38,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, +serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa2,8.25,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,, +serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa1,3.04,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,25 (assumed),D2O +serjeant3455,CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)O,"InChI=1S/C7H10O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/t3-,4+",pKa2,8.57,25,I=0.115,E3bg,Approximate,H21,,,"cis-1,2-Cyclopropanedicarboxylic acid, 3,3-dimethyl-","['OPSIN_name1', 'pubchem_nickname1']",2,cis-Caronic acid,serjeant,,A,25 (assumed),D2O +serjeant3460,O=C(O)CCC1CCOC1=O,"InChI=1S/C7H10O4/c8-6(9)2-1-5-3-4-11-7(5)10/h5H,1-4H2,(H,8,9)",pKa1,4.55,20,C=0.001-0.002,E3bg,Approximate,I4,,,"propanoic acid, 3-(2-oxo-3-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3461,O=C(O)C1CCCCC1,"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",pKa1,4.89,25,C=0.01,E3d,Approximate,W27,,,Cyclohexanecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3461,O=C(O)C1CCCCC1,"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",pKa1,4.9,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,Cyclohexanecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1,9.43,5,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",O5,Approximate,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,0.5-1.0% ethanol. +serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1,9.23,25,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",,,C5,,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,0.5-1.0% ethanol. +serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1,9.14,45,"C=0.0005, 0.5-1.0% ethanol. Apparent for keto-enol mixture",,,C4,Thermodynamic quantities for the keto and enol forms are derived from the results,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,0.5-1.0% ethanol. +serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1(enol),8.43,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3462,CCCC(=O)CC(C)=O,"InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3-5H2,1-2H3",pKa1(keto),9.15,25,Calculated using absorbance data,,Uncertain,C5,,,"2,4-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3463,CCC(=O)CC(=O)CC,"InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3",pKa1,9.55,20,"C=0.00002, I=0.1(NaClO4), mixed constant",O5,Approximate,K49,,,"3,5-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3463,CCC(=O)CC(=O)CC,"InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3",pKa1,9.83,20,C=0.01,E3bg and O5,Approximate,R52,,,"3,5-Heptanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3464a,C(\C=C/CCCC)(=O)O,"InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-",pKa1,4.12,25,,E3bg,Approximate,M10,,,2-Heptenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3464b,C(\C=C\CCCC)(=O)O,"InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+",pKa1,4.88,25,,E3bg,Approximate,M10,,,2-Heptenoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.42,20,C=0.01,E3bg and O5,Approximate,R52,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.46,22,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.43,25,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.4,35,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.33,45,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.57,5,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are +derived from the results",O5,Approximate,C4,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,0.5-1.0% ethanol. +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.4,25,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are +derived from the results",,,C5,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,0.5-1.0% ethanol. +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1,9.33,45,"C=0.005, 0.5-1.0% ethanol. Apparent pK for keto-enol mixture. Thermodynamic quantities for the keto and enol forms are +derived from the results",,,C4,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,0.5-1.0% ethanol. +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1(enol),8.66,25,Calculated from absorbance data,,Uncertain,C5,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3465,CC(=O)CC(=O)C(C)C,"InChI=1S/C7H12O2/c1-5(2)7(9)4-6(3)8/h5H,4H2,1-3H3",pKa1(keto),9.31,25,Calculated from absorbance data,,Uncertain,C5,,,"2,4-Hexanedione, 5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3466,C=C(CCCC)C(=O)O,"InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h2-5H2,1H3,(H,8,9)",pKa1,4.8,,Conditions not stated,E3bg,Uncertain,C21,,,"hexanoic acid, 2-methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3467b,CCC/C=C(\C)C(=O)O,"InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+",pKa1,5.13,,Conditions not stated,E3bg,Uncertain,C21,,,"2-Hexenoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3467a,CCC/C=C(\C)C(=O)O,"InChI=1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+",pKa1,4.44,,Conditions not stated,E3bg,Uncertain,C21,,,"2-Hexenoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.41,15,C=0.01,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.34,25,Thermodynamic quantities are derived from these results,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.28,35,Thermodynamic quantities are derived from these results,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.25,45,Thermodynamic quantities are derived from these results,E3bg,Approximate,L3a,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3468,CCC(C(C)=O)C(C)=O,"InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3",pKa1,11.33,20,C=0.01,E3bg and O5,Approximate,R52,,,"2,4-Pentanedione, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.159,25,,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.051,25,I=2.00,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,3.932,25,I=1.00,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,3.91,25,I=0.50,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,3.939,25,I=0.20,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,3.979,25,I=0.10,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.013,25,I=0.05,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.059,25,I=0.02,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3469,O=C(O)C1(O)CCCCC1,"InChI=1S/C7H12O3/c8-6(9)7(10)4-2-1-3-5-7/h10H,1-5H2,(H,8,9)",pKa1,4.081,25,I=0.01,E3ag,Approximate,P77,,,"cyclohexanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3470,O=C(O)C1CCCCC1O,"InChI=1S/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)",pKa1,4,25,"I=1.0(NaClO4), concentration constant",E3bg,Approximate,S30,,,"cyclohexanecarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3471b,O[C@@H]1CC[C@H](CC1)C(=O)O,"InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-",pKa1,4.69,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3472,CCOC(=O)C(C)C(C)=O,"InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3",pKa1,12.42,25.7,,O5,Uncertain,R53,,,Ethyl 2-methyl-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3473,CCOC(=O)CC(=O)CC,"InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3",pKa1,11.07,25.7,,O5,Uncertain,R53,,,Ethyl 3-oxopentanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3474,CCOC(=O)C(CC)C(=O)O,"InChI=1S/C7H12O4/c1-3-5(6(8)9)7(10)11-4-2/h5H,3-4H2,1-2H3,(H,8,9)",pKa1,3.43,25,,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3474,CCOC(=O)C(CC)C(=O)O,"InChI=1S/C7H12O4/c1-3-5(6(8)9)7(10)11-4-2/h5H,3-4H2,1-2H3,(H,8,9)",pKa1,3.9,25,,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O +serjeant3475,CCOC(=O)CC(=O)OCC,"InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3",pKa1,12.9,,,KIN,Uncertain,B47,,,Diethyl propanedioate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Diethyl malonate,serjeant,,A,, +serjeant3476,O=C(O)CCCCCC(=O)O,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,4.46,25,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pimelic acid,serjeant,,A,, +serjeant3476,O=C(O)CCCCCC(=O)O,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,5.58,25,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pimelic acid,serjeant,,A,, +serjeant3476,O=C(O)CCCCCC(=O)O,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,4.51,25,I=0.1(KNO3),E3bg,,N32,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pimelic acid,serjeant,,A,, +serjeant3476,O=C(O)CCCCCC(=O)O,"InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,5.51,25,I=0.1(KNO3),E3bg,,N32,,,Heptanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pimelic acid,serjeant,,A,, +serjeant3477,CC(C)(CC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,3.85,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3477,CC(C)(CC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.45,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3477,CC(C)(CC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,3.73,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3477,CC(C)(CC(=O)O)CC(=O)O,"InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.71,25,"C=0.005, I=0.035","O3, R3d",Approximate,J19,,,"pentanedioic acid, 3,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3478,CC(C)(C)C(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa1,2.92,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3478,CC(C)(C)C(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa2,7.04,25,C=0.01,E3bg,Uncertain,W40,,,"propanedioic acid, tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.151,25,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.417,25,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,1.96,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,P78,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,6.98,25,pk2 is extrapolated value at C=0,E3bg,Approximate,P78,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.15,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.05,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.21,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.33,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.7,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.74,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,G23,, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.123,5,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.129,10,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.136,15,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.144,20,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.16,30,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.172,35,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.187,40,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa1,2.207,45,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.401,5,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.4,10,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.401,15,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.408,20,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.428,30,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.441,35,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.458,40,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3479,CCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)",pKa2,7.472,45,I=0.01,E1ch (with mercury),Reliable,I28,Thermodynamic quantities are derived from the results, Other values in D44 L33 and O23,"propanedioic acid, diethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3480,CCOC(=O)C(C)(C)C(=O)O,"InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)",pKa1,3.49,25,mixed constant,E3bg,Uncertain,L33,,,"propanoic acid, 2-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3480,CCOC(=O)C(C)(C)C(=O)O,"InChI=1S/C7H12O4/c1-4-11-6(10)7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)",pKa1,3.55,37,mixed constant,E3bg,Uncertain,L33,,,"propanoic acid, 2-ethoxycarbonyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3481,O=C(O)C1CC(O)C(O)C(O)C1,"InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)",pKa1,4.39,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Dihydroshikimic acid,serjeant,,A,, +serjeant3481,O=C(O)C1CC(O)C(O)C(O)C1,"InChI=1S/C7H12O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-6,8-10H,1-2H2,(H,11,12)",pKa1,4.25,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Dihydroshikimic acid,serjeant,,A,25 (assumed), +serjeant3482,CC(OC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C7H12O5/c1-4(5(8)9)12-7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa1,3.32,25,C<0.001,E3bg,Uncertain,S93,,,"3-Oxapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant3483,CCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C7H12O5/c1-2-3-4-7(12,5(8)9)6(10)11/h12H,2-4H2,1H3,(H,8,9)(H,10,11)",pKa1,2.59,,,,,G37,,,"propanedioic acid, 2-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3483,CCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C7H12O5/c1-2-3-4-7(12,5(8)9)6(10)11/h12H,2-4H2,1H3,(H,8,9)(H,10,11)",pKa2,4.75,,,,,G37,,,"propanedioic acid, 2-butyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3484,O=C(O)C1(O)CC(O)C(O)C(O)C1,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)",pKa1,3.58,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-",['manual_inconsistent'],1,Quinic acid,serjeant,,A,, +serjeant3484,O=C(O)C1(O)CC(O)C(O)C(O)C1,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)",pKa1,3.5,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-",['manual_inconsistent'],1,Quinic acid,serjeant,,A,25 (assumed), +serjeant3485,CCCCCCC(=O)O,"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",pKa1,4.794,10,,E3bg,Approximate,C54,,,Heptanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3485,CCCCCCC(=O)O,"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",pKa1,4.88,40,,E3bg,Approximate,C54,,,Heptanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3485,CCCCCCC(=O)O,"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",pKa1,4.8,25,,E3bg,Uncertain,C57,,,Heptanoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3486,CCCCC(C)C(=O)O,"InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)",pKa1,5.04,not_stated,I=0.01(KCl),E3bg,Uncertain,C21,,,"hexanoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3487,CCCC(C)(C)C(=O)O,"InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)",pKa1,5.021,10,,E3bg,Approximate,C54,,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3487,CCCC(C)(C)C(=O)O,"InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)",pKa1,4.969,25,,E3bg,Approximate,C54,,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3487,CCCC(C)(C)C(=O)O,"InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)",pKa1,5.088,40,,E3bg,Approximate,C54,,,"pentanoic acid, 2,2-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3488,O=C(O)c1c(F)c(F)c(F)c(F)c1F,"InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)",pKa1,1.75,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, pentafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3489,O=C(O)c1c(F)c(F)cc(F)c1F,"InChI=1S/C7H2F4O2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,(H,12,13)",pKa1,1.87,25,Low solubility. Estimated from Hammett sigma constants,,,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3490,O=C(O)c1c(F)c(F)c(O)c(F)c1F,"InChI=1S/C7H2F4O3/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H,(H,13,14)",pKa1,2.27,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3490,O=C(O)c1c(F)c(F)c(O)c(F)c1F,"InChI=1S/C7H2F4O3/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H,(H,13,14)",pKa2,5.17,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3491,O=c1c(Br)cc(Br)cc(Br)c1O,"InChI=1S/C7H3Br3O2/c8-3-1-4(9)6(11)7(12)5(10)2-3/h1-2H,(H,11,12)",pKa1,4.27,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3492,Nc1c(F)c(F)c(C(=O)O)c(F)c1F,"InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H2,(H,13,14)",pKa1(COOH),2.17,,"Low solubility. Estimated from OH +stretching frequencies",,Uncertain,R56,,,"benzoic acid, 4-amino-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3493,O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C7H3N5O10/c13-8(14)3-1-4(9(15)16)6(5(2-3)10(17)18)7(11(19)20)12(21)22/h1-2,7H",pKa1,-3.5,20,C=0.0001 (Ho in solutions),O6,Uncertain,T58,,,"methane, (2,4,6-trinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3494,O=Cc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H",pKa1,4.25,25,C=0.0011,E3bg,Approximate,F18,,,"benzaldehyde, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3495,O=C(O)c1cccc(Cl)c1Cl,"InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)",pKa1,2.67,22,C=0.001,E3bg,Approximate,M60,,,"benzoic acid, 2,3-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3496,O=C(O)c1ccc(Cl)cc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",pKa1,2.68,25,C=0.00016-0.00052,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3496,O=C(O)c1ccc(Cl)cc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",pKa1,2.75,25,C=0.00005,O5,Approximate,D16,,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3496,O=C(O)c1ccc(Cl)cc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",pKa1,2.76,25,C=0.01,E3bg,Approximate,D16,,,"benzoic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3497,O=C(O)c1cc(Cl)ccc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)",pKa1,2.466,25,C=0.00015-0.00018,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3498,O=C(O)c1c(Cl)cccc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)",pKa1,1.594,25,C=0.00039-0.0022,"C1, R1a, K1a, K2e",Reliable,D40,,,"benzoic acid, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3498,O=C(O)c1c(Cl)cccc1Cl,"InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)",pKa1,1.82,25,C=0.002,E3bg,Approximate,D16,,,"benzoic acid, 2,6-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3499,O=C(O)c1ccc(Cl)c(Cl)c1,"InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)",pKa1,3.64,25,"C=0.00004, I=0.002-0.0005",O5,Approximate,D16,,,"benzoic acid, 3,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3500,O=C(O)c1cc(Cl)cc(Cl)c1,"InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)",pKa1,3.54,22,C=0.0005,E3bg,Approximate,M60,,,"benzoic acid, 3,5-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3501,O=c1ccc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O2/c8-4-1-2-6(10)7(11)5(9)3-4/h1-3H,(H,10,11)",pKa1,5.18,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3502,O=c1c(Br)cccc(Br)c1O,"InChI=1S/C7H4Br2O2/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H,10,11)",pKa1,4.68,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,7-dibromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3503,N#Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H",pKa1,4.1,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano-4-nitro",serjeant,,A,, +serjeant3504,N#Cc1c(O)cccc1[N+](=O)[O-],"InChI=1S/C7H4N2O3/c8-4-5-6(9(11)12)2-1-3-7(5)10/h1-3,10H",pKa1,5.2,30,I=0.1(KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano-3-nitro",serjeant,,A,, +serjeant3505,O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O3/c12-1-3-6(13)11-5-4(10-3)7(14)9-2-8-5/h1-2H,(H2,8,9,11,13,14)",pKa1,5.93,20,C=0.01,E3bg,Approximate,A22,,,"6-Pteridinecarbaldehyde, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3505,O=Cc1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O3/c12-1-3-6(13)11-5-4(10-3)7(14)9-2-8-5/h1-2H,(H2,8,9,11,13,14)",pKa2,9.31,20,C=0.01,E3bg,Approximate,A22,,,"6-Pteridinecarbaldehyde, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3506,O=C(O)c1nc2cnc[nH]c-2nc1=O,"InChI=1S/C7H4N4O3/c12-6-4(7(13)14)10-3-1-8-2-9-5(3)11-6/h1-2H,(H,13,14)(H,8,9,11,12)",pKa1,1.5,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"6-Pteridinecarboxylic acid, 1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3506,O=C(O)c1nc2cnc[nH]c-2nc1=O,"InChI=1S/C7H4N4O3/c12-6-4(7(13)14)10-3-1-8-2-9-5(3)11-6/h1-2H,(H,13,14)(H,8,9,11,12)",pKa2,6.73,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"6-Pteridinecarboxylic acid, 1,7-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3507,O=C(O)c1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.204,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3507,O=C(O)c1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.166,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3507,O=C(O)c1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.138,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3507,O=C(O)c1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.12,50,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dichloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3508,O=C(O)c1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)",pK(OH),5.97,25,"C=0.0012, mixed constant","E3bg,R3d",Approximate,F17,,,"benzoic acid, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.162,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.178,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.149,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.138,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.13,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.124,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3509,O=C(O)c1cc(Br)cc(Br)c1O,"InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.121,50,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dibromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3510,O=C(O)c1cc(I)cc(I)c1O,"InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.299,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3510,O=C(O)c1cc(I)cc(I)c1O,"InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.288,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3510,O=C(O)c1cc(I)cc(I)c1O,"InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.279,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3510,O=C(O)c1cc(I)cc(I)c1O,"InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)",pKa1,2.273,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-diiodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3511,O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)",pKa1,ca. 3,20,C=0.0013,E3bg,Uncertain,A22,,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3511,O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)",pKa2,6.69,20,C=0.0013,E3bg,Approximate,A22,,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3511,O=C(O)c1nc2c(=O)nc[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)11-6(13)3(10-2)7(14)15/h1H,(H,14,15)(H2,8,9,11,12,13)",pKa3,10.05,20,C=0.0013,E3bg,Approximate,A22,,,"6-Pteridinecarboxylic acid, 1,4,7,8-tetrahydro-4,7-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3512,O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)10-3(7(14)15)6(13)11-2/h1H,(H,11,13)(H,14,15)(H,8,9,10,12)",pKa1,2.3,,Conditions not stated,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3512,O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)10-3(7(14)15)6(13)11-2/h1H,(H,11,13)(H,14,15)(H,8,9,10,12)",pKa2,6.6,,Conditions not stated,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3512,O=C(O)c1nc2[nH]cnc(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O4/c12-5-2-4(8-1-9-5)10-3(7(14)15)6(13)11-2/h1H,(H,11,13)(H,14,15)(H,8,9,10,12)",pKa3,9.85,,Conditions not stated,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 1,4,5,6-tetrahydro-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3513,O=[N+]([O-])c1cc([N+](=O)[O-])c2cn[nH]c2c1O,"InChI=1S/C7H4N4O5/c12-7-5(11(15)16)1-4(10(13)14)3-2-8-9-6(3)7/h1-2,12H,(H,8,9)",pKa1,2.5,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazol-7-ol, 4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3514,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)",pKa1,2,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3514,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)",pKa2,5.98,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3514,O=C(O)c1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)9-5(13)2(8-1)6(14)15/h(H,14,15)(H3,9,10,11,12,13,16)",pKa3,9.9,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3515,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)8-2(6(14)15)5(13)9-1/h(H,9,13)(H,14,15)(H2,8,10,11,12,16)",pKa1,1.7,20,,E3bg,Uncertain,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3515,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)8-2(6(14)15)5(13)9-1/h(H,9,13)(H,14,15)(H2,8,10,11,12,16)",pKa2,7.2,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3515,O=C(O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]c1=O,"InChI=1S/C7H4N4O5/c12-4-1-3(10-7(16)11-4)8-2(6(14)15)5(13)9-1/h(H,9,13)(H,14,15)(H2,8,10,11,12,16)",pKa3,9.63,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3516,O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H",pKa1,2.27,25,C=0.0002,O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3516,O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H",pKa1,2.09,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.6,10,C=0.001,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.73,20,C=0.001,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.85,30,Thermodynamic quantities are derived from these results,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.96,40,Thermodynamic quantities are derived from these results,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,3.07,50,Thermodynamic quantities are derived from these results,O5,Approximate,G56,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3517,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)",pKa1,2.94,30.3,C=0.001,O5,Uncertain,G55,,,"benzoic acid, 3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa2,7.4,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,B26,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa2,7.34,25,Value calculated from equation relating pK and T. Data given for 10-60 deg. C,O5,,G57,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa1,0.45,,Conditions not stated,,Uncertain,A9,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa2,7.6,,Conditions not stated,,Uncertain,A9,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3518,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",pKa1,0.7,25,C=0.0016-0.0053,C1,Uncertain,B123,,,"benzoic acid, 2-hydroxy-3,5-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3519,O=[N+]([O-])c1ccc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C7H4N4O8/c12-8(13)4-1-2-5(6(3-4)9(14)15)7(10(16)17)11(18)19/h1-3,7H",pKa1,0.03,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2,4-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3520,O=[N+]([O-])c1cccc([N+](=O)[O-])c1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H4N4O8/c12-8(13)4-2-1-3-5(9(14)15)6(4)7(10(16)17)11(18)19/h1-3,7H",pKa1,-2.7,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3521,N#Cc1ccccc1O,"InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H",pKa1,6.86,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given,,"benzenecarbonitrile, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano",serjeant,,A,, +serjeant3521,N#Cc1ccccc1O,"InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H",pKa1,6.9,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2-cyano",serjeant,,A,, +serjeant3522,N#Cc1cccc(O)c1,"InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H",pKa1,8.608,25,"m=0.00007, I=0.02-0.1",O5a,Reliable,F12,,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 3-cyano,serjeant,,A,, +serjeant3522,N#Cc1cccc(O)c1,"InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H",pKa1,8.57,25,"m=0.00007, I=0.02-0.1",O5,Approximate,K40,,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 3-cyano,serjeant,,A,, +serjeant3522,N#Cc1cccc(O)c1,"InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H",pKa1,8.34,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are given,,"benzenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 3-cyano,serjeant,,A,, +serjeant3523,N#Cc1ccc(O)cc1,"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",pKa1,7.967,25,"m=0.00007, I=0.02-0.07",O5a,Reliable,F12,,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 4-cyano,serjeant,,A,, +serjeant3523,N#Cc1ccc(O)cc1,"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",pKa1,7.97,25,"m=0.00007, I=0.02-0.07",O5,Approximate,K40,,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 4-cyano,serjeant,,A,, +serjeant3523,N#Cc1ccc(O)cc1,"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",pKa1,7.85,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 4-cyano,serjeant,,A,, +serjeant3523,N#Cc1ccc(O)cc1,"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",pKa1,7.71,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,D34,Thermodynamic quantities are also given,,"benzenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Phenol 4-cyano,serjeant,,A,, +serjeant3524,O=Cc1cccc(Cl)c1,InChI=1S/C7H5ClO/c8-7-3-1-2-6(4-7)5-9/h1-5H,pKa1,13.92,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4",Approximate,B111,,,"benzaldehyde, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3525,O=Cc1ccc(Cl)cc1,InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,pKa1,14.44,25,"C=0.0001, in 1% ethanol pK of hydrate","O7, R4",Uncertain,B111,,,"benzaldehyde, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3526,Oc1cccc(C(F)(F)F)c1,"InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H",pKa1,8.95,25,"I=0.0017 +Half-neutralised, p-nitrophenol used as calibration standard",E3d,Uncertain,L53,,,"phenol, 3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3527,Oc1ccc(C(F)(F)F)cc1,"InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H",pKa1,8.675,25,"I=0.0017 +Half-neutralised, p-nitrophenol used as calibration standard +Compound unstable; results extrapolated to zero time",E3d,Uncertain,L53,,,"phenol, 4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3528,O=c1[nH]c2ccccc2o1,"InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",pKa1,8.9,23,I=0.5,O5,Uncertain,H59,,,Benzoxazol-2(3H)-one-,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3529,O=[N+]([O-])c1ccc2[nH]cnc2c1,"InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)",pKa1,10.84,25,C=0.0001,O5,Approximate,T21,,,"benzimidazole, 5-nitro-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3530,O=[N+]([O-])c1cccc2[nH]ncc12,"InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)",pKa1,11.57,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3531,O=[N+]([O-])c1ccc2[nH]ncc2c1,"InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)",pKa1,11.69,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3532,O=[N+]([O-])c1ccc2cn[nH]c2c1,"InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)",pKa1,11.67,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3533,O=[N+]([O-])c1cccc2cn[nH]c12,"InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)",pKa1,12.48,25,C=0.0001,O5,Approximate,T21,,,"1H-Indazole, 7-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3534,O=Cc1ccc(O)cc1Cl,"InChI=1S/C7H5ClO2/c8-7-3-6(10)2-1-5(7)4-9/h1-4,10H",pKa1,6.6,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 2-chloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3535,O=Cc1c(O)cccc1Cl,"InChI=1S/C7H5ClO2/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H",pKa1,8.26,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 2-chloro-6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3536,O=Cc1cccc(Cl)c1O,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,10H",pKa1,6.61,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 3-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3537,O=Cc1cc(Cl)ccc1O,"InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H",pKa1,7.41,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 3-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3538,O=Cc1ccc(Cl)cc1O,"InChI=1S/C7H5ClO2/c8-6-2-1-5(4-9)7(10)3-6/h1-4,10H",pKa1,7.18,25,"C=0.0001, I=0.1(NaClO4), concentration constant",O5,Approximate,P74,,,"benzaldehyde, 4-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3539,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,2.9,25,C=0.0006-0.0029,"C2, R1c",Reliable,M58,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3539,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,3.03,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3539,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,2.91,25,"C=0.001, 1% ethanol",O5,Uncertain,W12,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3539,O=C(O)c1ccccc1Cl,"InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,3.38,25,"C=0.001, 1% ethanol",O5,Uncertain,W12,,,"benzoic acid, 2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3540,O=C(O)c1cccc(Cl)c1,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.839,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3540,O=C(O)c1cccc(Cl)c1,"InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.82,25,"C=0.0006, mixed constant",E3bg,Approximate,S115,,,"benzoic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3541,O=C(O)c1ccc(Cl)cc1,"InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.988,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3542,O=c1ccc(Cl)ccc1O,"InChI=1S/C7H5ClO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)",pKa1,5.62,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 5-chloro-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3543,O=C(O)c1ccccc1Br,"InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,2.88,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3544,O=C(O)c1cccc(Br)c1,"InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.813,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3545,O=C(O)c1ccc(Br)cc1,"InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.963,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3546,O=c1ccccc(Br)c1O,"InChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)",pKa1,5.14,25,I=2.0,O5,Approximate,O15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3546,O=c1ccccc(Br)c1O,"InChI=1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)",pKa1,5.96,25,I=2.0,E3bg,,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3547,O=c1cccc(Br)cc1O,"InChI=1S/C7H5BrO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,(H,9,10)",pKa1,5.72,25,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 4-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3548,O=c1ccc(Br)ccc1O,"InChI=1S/C7H5BrO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)",pKa1,5.54,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 5-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3548,O=c1ccc(Br)ccc1O,"InChI=1S/C7H5BrO2/c8-5-1-3-6(9)7(10)4-2-5/h1-4H,(H,9,10)",pKa1,6.32,25,I=2.0,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 5-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3549,O=C(O)c1ccccc1I,"InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",pKa1,2.93,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3550,O=C(O)c1ccc(I)cc1,"InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.997,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3550,O=C(O)c1ccc(I)cc1,"InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.93,25,C=0.0000176,O1,Approximate,R32,,,"benzoic acid, 4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.862,25,,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.776,25,P=500 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, +serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.694,25,P=1000 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, +serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.62,25,P=1500 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, +serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.546,25,P=2000 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, +serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.477,25,P=2500 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, +serjeant3551,O=C(O)c1cccc(F)c1,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.412,25,P=3000 (bar),"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, +serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,4.153,25,,"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,4.061,25,P=500 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, +serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.976,25,P=1000 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, +serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.9,25,P=1500 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, +serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.822,25,P=2000 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, +serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.753,25,P=2500 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, +serjeant3552,O=C(O)c1ccc(F)cc1,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",pKa1,3.687,25,P=3000 (bar),"C2, R1a/b",Reliable,F18,,,"benzoic acid, 4-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, +serjeant3553,O=Cc1cccc([N+](=O)[O-])c1,InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,pKa1,13.04,25,"C=0.0001, 1% ethanol (pk of hydrate)","O7, R4",Approximate,B111,,,"benzaldehyde, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3554,O=Cc1ccc([N+](=O)[O-])cc1,InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,pKa1,12.79,25,"C=0.0001, 1% ethanol +(pK of hydrate)","O7, R4",Approximate,B111,,,"benzaldehyde, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,"1% ethanol +(pK" +serjeant3555,O=C(O)c1c(O)cccc1Cl,"InChI=1S/C7H5ClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.63,25,C=0.0003-0.001,C1,Approximate,B123,,,"benzoic acid, 2-chloro-6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3556,O=C(O)c1ccc(O)c(Cl)c1,"InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)",pK(OH),7.52,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"benzoic acid, 3-chloro-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.65,25,C=0.01,O5,Approximate,E24,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa2,13,25,C=0.01,O5,Uncertain,E24,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.8,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa2,13.05,25,"I=0.1 (KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.676,18,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.646,30,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.632,40,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.627,50,"I=0.1 (KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.63,25,C=0.0003-0.0014,C1,Approximate,B123,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3557,O=C(O)c1cc(Cl)ccc1O,"InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.7,25,"C=0.0003, I=0.01",O5,Approximate,D56,,,"benzoic acid, 5-chloro-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3558,O=C(OO)c1ccccc1Cl,"InChI=1S/C7H5ClO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H",pKa1,6.54,25,,,,K14,,,"peroxybenzoic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3559,O=C(OO)c1cccc(Cl)c1,"InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H",pKa1,7.57,25,,,,K14,,,"peroxybenzoic acid, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3560,O=C(OO)c1ccc(Cl)cc1,"InChI=1S/C7H5ClO3/c8-6-3-1-5(2-4-6)7(9)11-10/h1-4,10H",pKa1,7.64,25,,,,K14,,,"peroxybenzoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3561,O=C(O)c1cccc(Br)c1O,"InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.516,20,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3561,O=C(O)c1cccc(Br)c1O,"InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.487,30,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3561,O=C(O)c1cccc(Br)c1O,"InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.468,40,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3561,O=C(O)c1cccc(Br)c1O,"InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.459,50,,"O5, R4",Approximate,G11,,,"benzoic acid, 3-bromo-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.66,25,C=0.01,O5,Approximate,E24,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa2,12.8,25,C=0.01,O5,Uncertain,E24,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.75,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa2,12.85,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.627,25,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.61,25,"C=0.0003, I=0.01",O5,Approximate,D56,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.61,25,C=0.0002-0.0013,C1,Approximate,B123,,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.638,20,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.615,30,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.602,40,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.6,45,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3562,O=C(O)c1cc(Br)ccc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.598,50,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 5-bromo-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.669,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.678,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.662,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.659,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.656,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3563,O=C(O)c1ccc(Br)cc1O,"InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.656,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-bromo-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3564,O=C1OI(O)c2ccccc21,"InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H",pKa1,7.35,23,Mixed constant,O5,Very uncertain,W42,,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,23+3, +serjeant3564,O=C1OI(O)c2ccccc21,"InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H",pKaH1,-0.58,23,"In aq.H2SO4, Ho scale",O6,Uncertain,W42,,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,23+3 (assumed),H2SO4 +serjeant3564,O=C1OI(O)c2ccccc21,"InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H",pKaH2,-5.75,23,"In aq.H2SO4, Ho scale",O6,Uncertain,W42,,,"1,2-Benziodoxol-3(1H)-one, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,23+3 (assumed),H2SO4 +serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.52,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.536,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.507,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.496,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.488,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3565,O=C(O)c1cccc(I)c1O,"InChI=1S/C7H5IO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.482,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-3-iodo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.75,25,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.761,20,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.742,30,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.736,35,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.733,40,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3566,O=C(O)c1ccc(I)cc1O,"InChI=1S/C7H5IO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)",pKa1,2.732,45,,"O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.619,25,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.7,25,"C=0.0003, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.632,20,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.608,30,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.6,35,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.594,40,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3567,O=C(O)c1cc(I)ccc1O,"InChI=1S/C7H5IO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.591,45,"C=0.0003, I=0.01","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3568,O=C(OO)c1ccccc1F,"InChI=1S/C7H5FO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H",pKa1,6.77,,,E,,K15,,,"peroxybenzoic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3569,O=C(OO)c1cccc(F)c1,"InChI=1S/C7H5FO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H",pKa1,7.57,,,E,,K15,,,"peroxybenzoic acid, 3-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3570,O=C(OO)c1ccc(F)cc1,"InChI=1S/C7H5FO3/c8-6-3-1-5(2-4-6)7(9)11-10/h1-4,10H",pKa1,7.76,,,E,,K15,,,"peroxybenzoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3571,O=Cc1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H",pKa1,5.41,25,"C=0.0002, I=0.1",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3571,O=Cc1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H",pKa1,5.21,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3572,O=Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H",pKa1,5.51,25,"C=0.0002, I=0.1",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3572,O=Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H",pKa1,5.42,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"benzaldehyde, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3573,O=Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H",pKa1,6,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"benzaldehyde, 3-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.47,20,C=0.001 (1% ethanol),E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,(1% ethanol) +serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.21,25,C=0.001-0.01,"C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.17,25,C=0.001-0.01,O5,Uncertain,W12,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.6,25,C=0.001-0.01,O5,Uncertain,W12,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,2.02,25,"C=0.001-0.01 +P=1010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1010 (atm),A,, +serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,1.87,25,"C=0.001-0.01 +P=2010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2010 (atm),A,, +serjeant3574,O=C(O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",pKa1,1.78,25,"C=0.001-0.01 +P=2780 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2780 (atm),A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.462,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.473,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.51,25,C=0.0005-0.0098,"C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.397,25,"Value calculated from thermodynamic data given in the reference +P=500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.328,25,"Value calculated from thermodynamic data given in the reference +P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.258,25,"Value calculated from thermodynamic data given in the reference +P=1500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.192,25,"Value calculated from thermodynamic data given in the reference +P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.13,25,"Value calculated from thermodynamic data given in the reference +P=2500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.07,25,"Value calculated from thermodynamic data given in the reference +P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.35,25,"C=0.0005-0.0098 +P=1010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1010 (atm),A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.22,25,"C=0.0005-0.0098 +P=2010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2010 (atm),A,, +serjeant3575,O=C(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.13,25,"C=0.0005-0.0098 +P=2780 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2780 (atm),A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.426,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.422,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.48,25,C=0.0005-0.01,"C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.347,25,"Value calculated from thermodynamic data given in the reference +P=500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.275,25,"Value calculated from thermodynamic data given in the reference +P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.209,25,"Value calculated from thermodynamic data given in the reference +P=1500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.142,25,"Value calculated from thermodynamic data given in the reference +P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.081,25,"Value calculated from thermodynamic data given in the reference +P=2500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.022,25,"Value calculated from thermodynamic data given in the reference +P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.32,25,"C=0.0005-0.01 +P=1010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1010 (atm),A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.2,25,"C=0.0005-0.01 +P=2010 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2010 (atm),A,, +serjeant3576,O=C(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)",pKa1,3.09,25,"C=0.0005-0.01 +P=2780 (atm)","C2, R1a/b",Approximate,C61,,,"benzoic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2780 (atm),A,, +serjeant3577,O=c1ccc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)",pKa1,3.21,25,I=0.1,O5,,O10,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3577,O=c1ccc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)",pKa1,2.64,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3578,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.43,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinolinic acid,serjeant,,AH,, +serjeant3578,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.78,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinolinic acid,serjeant,,A,, +serjeant3578,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.36,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,Y11,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinolinic acid,serjeant,,AH,, +serjeant3578,O=C(O)c1cccnc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.72,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,Y11,,,"2,3-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinolinic acid,serjeant,,A,, +serjeant3579,O=C(O)c1ccnc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,2.23,25,I=0.1(KNO3),E3bg,Approximate,Y11,,,"2,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Lutidinic acid,serjeant,,A,, +serjeant3579,O=C(O)c1ccnc(C(=O)O)c1,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa2,4.79,25,I=0.1(KNO3),E3bg,Approximate,Y11,,,"2,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Lutidinic acid,serjeant,,A,, +serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.16,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,AH,, +serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.76,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,A,, +serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.24,25,I=0.1,E3bg,Approximate,B62,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,AH,, +serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.67,25,I=0.1,E3bg,Approximate,B62,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,A,, +serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,2.09,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,N13,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,AH,, +serjeant3581,O=C(O)c1cccc(C(=O)O)n1,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,4.53,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,N13,,,"2,6-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,Dipicolinio acid,serjeant,,A,, +serjeant3582,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKaH1,1.5,25,"I=0.1 (KCl), mixed constants",O5,Approximate,F35a,,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3582,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa1,2.95,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,F35a,,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3582,O=C(O)c1ccncc1C(=O)O,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",pKa2,5.07,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,F35a,,,"3,4-Pyridinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa1,2.3,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa2,10.35,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa2,10.3,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa1,1.87,25,C=0.0005-0.0043,C2,Approximate,B123,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3583,O=C(O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa2,10.33,25,C=0.0002,O5,Approximate,E25,,,"benzoic acid, 2-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3584,O=C(O)c1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.23,25,C=0.0007-0.0024,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3584,O=C(O)c1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.31,25,"C=0.00008, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3584,O=C(O)c1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.63,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 2-hydroxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.12,25,C=0.0008-0.0036,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.32,25,"C=0.00009, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa2,10.34,25,C=0.00005,O5,Approximate,E24,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.1,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3585,O=C(O)c1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)",pKa2,10.6,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3586,O=C(O)c1c(O)cccc1[N+](=O)[O-],"InChI=1S/C7H5NO5/c9-5-3-1-2-4(8(12)13)6(5)7(10)11/h1-3,9H,(H,10,11)",pKa1,2.24,25,C=0.00035-0.0032,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-6-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3587,O=C(O)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)",pKa2,6.41,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"benzoic acid, 4-hydroxy-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKaH1,1.4,20,"C=0.0017, I=0.1 (NaNO3), mixed constants",E3bg,Uncertain,A52,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,AH,, +serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa1,3.11,20,"C=0.0017, I=0.1 (NaNO3), mixed constants",E3bg,Approximate,A52,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,20 (assumed), +serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa2,10.88,20,"C=0.0017, I=0.1 (NaNO3), mixed constants",E3bg,Approximate,A52,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,20 (assumed), +serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa1,3.2,25,"I=0.11(NaClO4), mixed constants",O5,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,, +serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa2,10.8,25,"I=0.11(NaClO4), mixed constants",O5,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,, +serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa1,3.47,25,I=0.005-0.01,E3bg,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,25 (assumed), +serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKa2,11.4,25,I=0.005-0.01,E3bg,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,A,25 (assumed), +serjeant3588,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,"InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)",pKaH1,<2,25,I=0.005-0.01,E3bg,Uncertain,B1,,,"2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chelidamic acid,serjeant,,AH,25 (assumed), +serjeant3589,O=[N+]([O-])c1ccccc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H5N3O6/c11-8(12)6-4-2-1-3-5(6)7(9(13)14)10(15)16/h1-4,7H",pKa1,0.98,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3590,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3",pKa1,0.81,25,C=0.00005,O5,Approximate,D19,,,"phenol, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3590,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3",pKa1,not_stated,,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 3-methyl-2,4,6-trinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3591,Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O8/c1-2-3(8(13)14)6(11)5(10(17)18)7(12)4(2)9(15)16/h11-12H,1H3",pKa1,1.17,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3591,Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O8/c1-2-3(8(13)14)6(11)5(10(17)18)7(12)4(2)9(15)16/h11-12H,1H3",pKa2,5.04,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"1,3-Benzenediol, 5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3592,COc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5N3O8/c1-18-7-4(9(14)15)2-3(8(12)13)6(11)5(7)10(16)17/h2,11H,1H3",pKa1,0.37,not_stated,"C=0.003, I=0.5(NaClO4)",O6,Uncertain,P16,,,"phenol, 3-methoxy-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3593,O=c1[nH]c2ccccc2s1,"InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",pKa1,6.93,20,,DIS,Uncertain,N18,,,Benzthiazol-2(3H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, +serjeant3594,Oc1ccc2[nH]ncc2c1,"InChI=1S/C7H6N2O/c10-6-1-2-7-5(3-6)4-8-9-7/h1-4,10H,(H,8,9)",pKa1,10.05,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-5-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3595,Oc1cccc2cn[nH]c12,"InChI=1S/C7H6N2O/c10-6-3-1-2-5-4-8-9-7(5)6/h1-4,10H,(H,8,9)",pKa1,8.6,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-7-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3596,O=c1cccc2[nH][nH]cc1-2,"InChI=1S/C7H6N2O/c10-7-3-1-2-6-5(7)4-8-9-6/h1-4,8-9H",pKa1,8.65,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-4(2H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3597,O=c1ccc2c[nH][nH]c-2c1,"InChI=1S/C7H6N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h1-4,8-9H",pKa1,9.35,25,C=0.01,E3bg,Approximate,S129,,,1H-Indazol-6(2H)-one,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3598,Cc1nc(=O)[nH]c2nccnc12,"InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1(hydrated),10.85,20,"(hydrated), C=0.001",E3bg,Uncertain,A27,,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3598,Cc1nc(=O)[nH]c2nccnc12,"InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1(anhydrous),8.2,20,"(anhydrous), rapid titration",E3bg,Uncertain,A27,,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3598,Cc1nc(=O)[nH]c2nccnc12,"InChI=1S/C7H6N4O/c1-4-5-6(9-3-2-8-5)11-7(12)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1,9,,"Equilibrium value of two forms +The anhydrous form is the stable form",,Approximate,I5,,,"pteridin-2(1H)-one, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3599,Cc1cnc2cnc(=O)[nH]c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-5-3-9-7(12)11-6(5)10-4/h2-3H,1H3,(H,9,10,11,12)",pK(anhydrous),8.07,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3599,Cc1cnc2cnc(=O)[nH]c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-5-3-9-7(12)11-6(5)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1,9.6,20,Equilibrium pK partial covalent hydration,E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3599,Cc1cnc2cnc(=O)[nH]c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-5-3-9-7(12)11-6(5)10-4/h2-3H,1H3,(H,9,10,11,12)",pKa1,10.85,20,Covalently hydrated species,E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3600,Cc1cnc2[nH]cnc(=O)c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-6-5(11-4)7(12)10-3-9-6/h2-3H,1H3,(H,8,9,10,12)",pKa1,8.19,20,C=0.01,E3bg,Approximate,A25,,,"pteridin-4(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3601,Cc1cnc2c(=O)nc[nH]c2n1,"InChI=1S/C7H6N4O/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12)",pKa1,8.09,20,C=0.01,E3bg,Approximate,A25,,,"pteridin-4(1H)-one, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3602,Cc1nc2cnc[nH]c-2nc1=O,"InChI=1S/C7H6N4O/c1-4-7(12)11-6-5(10-4)2-8-3-9-6/h2-3H,1H3,(H,8,9,11,12)",pKa1,6.97,20,C=0.02,E3bg,Approximate,A38,,,"pteridin-7(1H)-one, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3603,Cc1cc(Cl)cc(Cl)c1O,"InChI=1S/C7H6Cl2O/c1-4-2-5(8)3-6(9)7(4)10/h2-3,10H,1H3",pKa1,8.14,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3604,Cc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H6Cl2O/c1-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3",pKa1,7.19,25,C=0.0012,E3bg,Approximate,F17,,,"phenol, 2,6-dichloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3605,O=c1cccccc1S,"InChI=1S/C7H6OS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",pKa1,5.9,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3607,O=C(C=NO)c1cccnc1,"InChI=1S/C7H6N2O2/c10-7(5-9-11)6-2-1-3-8-4-6/h1-5,11H",pKa1,7.8,not_stated,C=0.04,E3bg,Uncertain,W36,,,"ethanal oxime, 2-oxo-2-(3-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyridine, 3-hydroxyiminoacetyl",serjeant,,A,, +serjeant3608,O=C(C=NO)c1ccncc1,"InChI=1S/C7H6N2O2/c10-7(5-9-11)6-1-3-8-4-2-6/h1-5,11H",pKa1,7.8,not_stated,C=0.04,E3bg,Uncertain,W36,,,"ethanal oxime, 2-oxo-2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyridine, 4-hydroxyiminoacetyl",serjeant,,A,, +serjeant3609,Cn1c(=O)[nH]c(=O)c2nccnc21,"InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)",pKa1,8.57,20,C=0.005,E3bg,Approximate,B135,,,"pteridine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3609,Cn1c(=O)[nH]c(=O)c2nccnc21,"InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)",pKa1,8.45,20,C=0.0001,E3bg,Approximate,P41,,,"pteridine-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3610,Cn1c(=O)[nH]c2nccnc2c1=O,"InChI=1S/C7H6N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3H,1H3,(H,9,10,13)",pKa1,8,20,C=0.001,E3bg,Approximate,P41,,,"pteridine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3610,Cn1c(=O)[nH]c2nccnc2c1=O,"InChI=1S/C7H6N4O2/c1-11-6(12)4-5(10-7(11)13)9-3-2-8-4/h2-3H,1H3,(H,9,10,13)",pKa1,8,20,C=0.001,E3bg,Uncertain,B135,,,"pteridine-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3611,Cc1[nH]c(=O)[nH]c2nc(=O)cnc1-2,"InChI=1S/C7H6N4O2/c1-3-5-6(11-7(13)9-3)10-4(12)2-8-5/h2H,1H3,(H2,9,10,11,12,13)",pKa1,6.31,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2,7(1H,3H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3612,Cn1cnc2ncc(=O)[nH]c2c1=O,"InChI=1S/C7H6N4O2/c1-11-3-9-6-5(7(11)13)10-4(12)2-8-6/h2-3H,1H3,(H,10,12)",pKa1,6.26,20,"C=0.001 +Probably an equilibrium pK involving hydrated and anhydrous species",E3bg,Approximate,P48,,,"pteridine-4,6(3H,5H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3613,Cn1cnc2[nH]c(=O)cnc2c1=O,"InChI=1S/C7H6N4O2/c1-11-3-9-6-5(7(11)13)8-2-4(12)10-6/h2-3H,1H3,(H,10,12)",pKa1,6.19,20,C=0.001,E3bg,Approximate,P48,,,"pteridine-4,7(3H,8H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3614,Cc1nc2c(=O)[nH]cnc2[nH]c1=O,"InChI=1S/C7H6N4O2/c1-3-6(12)11-5-4(10-3)7(13)9-2-8-5/h2H,1H3,(H2,8,9,11,12,13)",pKa1,6.82,20,C=0.0013,E3bg,Approximate,A22,,,"pteridine-4,7(3H,8H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3614,Cc1nc2c(=O)[nH]cnc2[nH]c1=O,"InChI=1S/C7H6N4O2/c1-3-6(12)11-5-4(10-3)7(13)9-2-8-5/h2H,1H3,(H2,8,9,11,12,13)",pKa2,10.02,20,C=0.0013,E3bg,Uncertain,A22,,,"pteridine-4,7(3H,8H)-dione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3615,Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2,"InChI=1S/C7H6N4O2/c1-3-4-5(9-2-8-3)11-7(13)6(12)10-4/h2H,1H3,(H,10,12)(H,8,9,11,13)",pKa1,7.12,,C=0.0025,E3bg,Uncertain,A42,,,"pteridine-6,7(1H,5H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3615,Cc1nc[nH]c2nc(=O)c(=O)[nH]c1-2,"InChI=1S/C7H6N4O2/c1-3-4-5(9-2-8-3)11-7(13)6(12)10-4/h2H,1H3,(H,10,12)(H,8,9,11,13)",pKa2,10.17,,C=0.0025,E3bg,Uncertain,A42,,,"pteridine-6,7(1H,5H)-dione, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3616,Cn1cc(O)nc2c(=O)ncnc1-2,"InChI=1S/C7H6N4O2/c1-11-2-4(12)10-5-6(11)8-3-9-7(5)13/h2-3,12H,1H3",pKa1,8.67,20,C=0.005,E3bg,Approximate,J4,,,"pteridin-4(8H)-one, 6-hydroxy-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3617,Cn1c(=O)c(O)nc2ncncc21,"InChI=1S/C7H6N4O2/c1-11-4-2-8-3-9-5(4)10-6(12)7(11)13/h2-3H,1H3,(H,8,9,10,12)",pKa1,7.02,20,C=0.01,E3bg,Approximate,B140,,,"pteridin-6(5H)-one, 7-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa1,3.54,,I=0.3,O,,T10,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,8.6,,I=0.3,O,,T10,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,8.88,25,"C=0.00007 +Thermodynamic quantity is given",O5,Approximate,I20,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,8.2,27,"C=0.00007 +Thermodynamic quantity is given",O5,Approximate,D9,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,7.79,35,"C=0.00007 +Thermodynamic quantity is given",O5,Approximate,F13,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3618,O=C(O)c1ccccc1S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",pKa2,8.4,,Conditions not stated,E3bg,Uncertain,S25,,,"benzoic acid, 2-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3619,O=C(O)c1cccc(S)c1,"InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)",pKa2,6.32,20,,E3bg,Approximate,D9,,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3619,O=C(O)c1cccc(S)c1,"InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)",pKa1,6.2,30,,E3bg,Approximate,D9,,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3619,O=C(O)c1cccc(S)c1,"InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)",pKa1,6.15,28,,O5,Approximate,D9,,,"benzoic acid, 3-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3620,O=C(O)c1ccc(S)cc1,"InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)",pKa2,5.9,25,,O5,Approximate,D9,,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3620,O=C(O)c1ccc(S)cc1,"InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)",pKa2,5.8,25,C=0.00007,O5,Approximate,I20,,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3620,O=C(O)c1ccc(S)cc1,"InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)",pKa2,5.86,35,C=0.00007,O5,Approximate,F13,,,"benzoic acid, 4-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3621,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)9-3(12)2-8-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKa1,5.62,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3621,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)cnc21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)9-3(12)2-8-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKa2,9.85,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3624,Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)8-2-3(12)9-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKa1,3.31,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3624,Cn1c(=O)[nH]c(=O)c2ncc(=O)[nH]c21,"InChI=1S/C7H6N4O3/c1-11-5-4(6(13)10-7(11)14)8-2-3(12)9-5/h2H,1H3,(H,9,12)(H,10,13,14)",pKa2,10.51,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3624a,Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O,"InChI=1S/C7H6N4O3/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2H,1H3,(H2,9,10,12,14)",pKa1,3.6,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3624a,Cn1c(=O)[nH]c2[nH]c(=O)cnc2c1=O,"InChI=1S/C7H6N4O3/c1-11-6(13)4-5(10-7(11)14)9-3(12)2-8-4/h2H,1H3,(H2,9,10,12,14)",pKa2,10.26,20,C=0.001,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3625,Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H6N4O3/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)",pKa1,4.13,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3625,Cc1nc2c(=O)[nH]c(=O)[nH]c2[nH]c1=O,"InChI=1S/C7H6N4O3/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)",pKa2,10.09,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3626,Cn1c(=O)cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C7H6N4O3/c1-11-3(12)2-8-4-5(11)9-7(14)10-6(4)13/h2H,1H3,(H2,9,10,13,14)",pKa1,11.7,20,,E3bg,Uncertain,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3627,O=C(NO)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c10-7(8-11)5-3-1-2-4-6(5)9(12)13/h1-4,11H,(H,8,10)",pKaH1,1.45,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3627,O=C(NO)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c10-7(8-11)5-3-1-2-4-6(5)9(12)13/h1-4,11H,(H,8,10)",pKa1,7.05,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3627,O=C(NO)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H6N2O4/c10-7(8-11)5-3-1-2-4-6(5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.2,30,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3628,O=C(NO)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-2-1-3-6(4-5)9(12)13/h1-4,11H,(H,8,10)",pKaH1,1.85,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20+1, +serjeant3628,O=C(NO)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-2-1-3-6(4-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.4,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, +serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKaH1,1.8,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.35,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.12,25,C=0.01 (?) (Possible error in detail given),E3bg,Uncertain,A10,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.01,30.5,"C=0.0006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3629,O=C(NO)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H6N2O4/c10-7(8-11)5-1-3-6(4-2-5)9(12)13/h1-4,11H,(H,8,10)",pKa1,8.01,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3630,Nc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)",pKaH1,0.65,25,"C=0.0004, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3630,Nc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)",pKa1,3.7,25,"C=0.0004, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3631,Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)",pKaH1,1.55,25,C=0.01,O5,Approximate,S58,,,"benzoic acid, 3-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3631,Nc1cc(C(=O)O)cc([N+](=O)[O-])c1,"InChI=1S/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)",pKa1,3.55,25,C=0.00008,E3bg,Approximate,S58,,,"benzoic acid, 3-amino-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3632,O=C1CNc2[nH]c(=O)nc(C(=O)O)c2N1,"InChI=1S/C7H6N4O4/c12-2-1-8-5-3(9-2)4(6(13)14)10-7(15)11-5/h1H2,(H,9,12)(H,13,14)(H2,8,10,11,15)",pK(OH),12.04,20,"C=0.009, mixed constant",E3bg,Uncertain,C59,,,"1,2,5,6,7,8-hexahydro-2,6-dioxo-4-Pteridinecarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3633,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21,"InChI=1S/C7H6N4O4/c1-11-3-2(4(12)10-7(11)15)8-5(13)6(14)9-3/h1H3,(H,8,13)(H,9,14)(H,10,12,15)",pKa1,3.49,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3633,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c21,"InChI=1S/C7H6N4O4/c1-11-3-2(4(12)10-7(11)15)8-5(13)6(14)9-3/h1H3,(H,8,13)(H,9,14)(H,10,12,15)",pKa2,9.6,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3634,Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O,"InChI=1S/C7H6N4O4/c1-11-6(14)2-3(10-7(11)15)9-5(13)4(12)8-2/h1H3,(H,8,12)(H2,9,10,13,15)",pKa1,4.02,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3634,Cn1c(=O)[nH]c2[nH]c(=O)c(=O)[nH]c2c1=O,"InChI=1S/C7H6N4O4/c1-11-6(14)2-3(10-7(11)15)9-5(13)4(12)8-2/h1H3,(H,8,12)(H2,9,10,13,15)",pKa2,9.57,20,C=0.001,E3bg,Approximate,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3635,Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C7H6N4O4/c1-11-3-2(8-5(13)6(11)14)4(12)10-7(15)9-3/h1H3,(H,8,13)(H2,9,10,12,15)",pKa1,4.36,20,C=0.001,,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3635,Cn1c(=O)c(=O)[nH]c2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C7H6N4O4/c1-11-3-2(8-5(13)6(11)14)4(12)10-7(15)9-3/h1H3,(H,8,13)(H2,9,10,12,15)",pKa2,9.65,20,C=0.001,,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.16,25,"I=0.002, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,, +serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.09,25,"I=0.010, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), +serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.05,25,"I=0.025, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), +serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.01,25,"I=0.05, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), +serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),3.95,25,"I=0.10, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), +serjeant3636,O=C(O)c1cccc(S(=O)O)c1,"InChI=1S/C7H6O4S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.24,25,I=0 (by extrapolation),E3bg,Approximate,L47,,,"benzoic acid, 3-sulfino-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,25 (assumed), +serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.2,25,"I=0.002, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.14,25,"I=0.004, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), +serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.11,25,"I=0.010, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), +serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.06,25,"I=0.025, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), +serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4,25,"I=0.05, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), +serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),3.86,25,"I=0.10, concentration constant",E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), +serjeant3637,O=C(O)c1ccc(S(=O)O)cc1,"InChI=1S/C7H6O4S/c8-7(9)5-1-3-6(4-2-5)12(10)11/h1-4H,(H,8,9)(H,10,11)",pK(COOH),4.27,25,I=0,E3bg,Approximate,L47,,,"benzoic acid, 4-sulfino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), +serjeant3638,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3",pKa1,4.7,25,C=0.00008,O5a,Approximate,R30,,,"phenol, 2-methyl-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3639,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3",pKa1,4.231,25,C=0.00002,O5a,Reliable,R30,,,"phenol, 4-methyl-2,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3640,NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"InChI=1S/C7H6N4O5/c8-9-7(12)4-1-5(10(13)14)3-6(2-4)11(15)16/h1-3H,8H2,(H,9,12)",pK(NH),10.28,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3641,O=C(O)c1ccc(S(=O)(=O)O)cc1,"InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)",pKa2,3.65,25,,O5,Uncertain,W12,,,"benzoic acid, 4-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3641,O=C(O)c1ccc(S(=O)(=O)O)cc1,"InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)",pKa2,4.12,25,,O5,Uncertain,W12,,,"benzoic acid, 4-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,D2O +serjeant3642,O=c1ccc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)",pKa2,4.68,25,I=2.0,O5,Approximate,O12,,,"4-hydroxy-5-oxo-1,3,6-Cycloheptatrienesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,Tropolone-5-sulfonic-acid,serjeant,,A,, +serjeant3642,O=c1ccc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)",pKa2,4.92,25,I=0.1,O5,,O10,,,"4-hydroxy-5-oxo-1,3,6-Cycloheptatrienesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,Tropolone-5-sulfonic-acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.48,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.97,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B31,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.62,20,"I=0.1-0.15(NaClO4), mixed constants",E3bg,Approximate,P30,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.95,20,"I=0.1-0.15(NaClO4), mixed constants",O5,Approximate,P30,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,20 (assumed), +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.5,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L37,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.7,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,L37,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,25 (assumed), +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.67,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.67,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,M99,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.36,34.9,extrapolated to C=0,E3bg,Approximate,M99,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.59,34.9,extrapolated to C=0,E3bg,Approximate,M99,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.3,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,M8,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.41,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,M8,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.3,25,"I=1.0(NaClO4), mixed constants",E3bg,Approximate,M55,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.47,25,"I=1.0(NaClO4), mixed constants",E3bg,Approximate,M55,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa2,2.23-2.31,25,"C=0.01, I=1.0(KCl, KNO3, NaClO4), concentration constant",E3bg,Uncertain,M6,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,12,25,"C=0.0005, I=0.1 in various buffers",E3bg,Uncertain,M6,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,11.96,25,I=0.1 in various buffers,E3bg,Uncertain,M6,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3643,O=C(O)c1cc(S(=O)(=O)O)ccc1O,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",pKa3,12.23,25,I=0.16-0.19 in various buffers,E3bg,Uncertain,M6,, Other values in A11 B20 R2 and T22,"benzoic acid, 2-hydroxy-5-sulfo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,5-Sulfosalicylic acid,serjeant,,A,, +serjeant3644,S=c1[nH]c2ccccc2[nH]1,"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,9.18,20,I=0.4,E and O5,Uncertain,L62,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3644,S=c1[nH]c2ccccc2[nH]1,"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa2,10.98,20,I=0.4,E and O5,Uncertain,L62,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3644,S=c1[nH]c2ccccc2[nH]1,"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,10.24,20,C=0.000012 in 0.01M buffers,O5,Approximate,B127,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3644,S=c1[nH]c2ccccc2[nH]1,"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",pKa1,10.33,25,I=0.2,O5,,L10,,,Benzimidazole-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3645,Cc1cnc2c(=S)nc[nH]c2n1,"InChI=1S/C7H6N4S/c1-4-2-8-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,9,10,11,12)",pKa1,7.02,20,C=0.0006,E3bg,Approximate,A26,,,"pteridine-4(1H)-thione, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3646,S=c1nn[nH]n1-c1ccccc1,"InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)",pKa1,2.8,25,I=0.1,E and O,,S113,,,"tetrazole-5(2H)-thione, 1-phenyl-",['manual_inconsistent'],1,1-Phenyltetrazole-5-thiol,serjeant,,A,, +serjeant3647,Cn1c(N)nc(=O)c2nccnc21,"InChI=1S/C7H7N5O/c1-12-5-4(9-2-3-10-5)6(13)11-7(12)8/h2-3H,1H3,(H2,8,11,13)",pKa1,2.86,20,,O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-amino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3648,Cn1c(N)nc2nccnc2c1=O,"InChI=1S/C7H7N5O/c1-12-6(13)4-5(11-7(12)8)10-3-2-9-4/h2-3H,1H3,(H2,8,10,11)",pKa1,2.18,20,,O5,Approximate,P52,,,"pteridin-4(3H)-one, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3649,Cc1cnc2[nH]c(N)nc(=O)c2n1,"InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)",pKaH1,2.8,22,I=0.1,O2,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3649,Cc1cnc2[nH]c(N)nc(=O)c2n1,"InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)",pKa1,8.3,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,22 (assumed), +serjeant3650,CNc1nc(=O)c2nccnc2[nH]1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKaH1,1.95,20,,E3bg/O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3650,CNc1nc(=O)c2nccnc2[nH]1,"InChI=1S/C7H7N5O/c1-8-7-11-5-4(6(13)12-7)9-2-3-10-5/h2-3H,1H3,(H2,8,10,11,12,13)",pKa1,7.95,20,,E3bg/O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3652,Cc1ccc(O)c(Cl)c1,"InChI=1S/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",pKa1,8.74,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2-chloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3653,Cc1cccc(Cl)c1O,"InChI=1S/C7H7ClO/c1-5-3-2-4-6(8)7(5)9/h2-4,9H,1H3",pKa1,8.69,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2-chloro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3654,Cc1cc(Cl)ccc1O,"InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3",pKa1,9.706,25,C=0.0003,O5a,Approximate,R29,,,"phenol, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3654,Cc1cc(Cl)ccc1O,"InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3",pKa1,9.55,20,"C=0.00001-0.0001, I=0.1(NaClO4) +1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,"I=0.1(NaClO4) +1% ethanol" +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.549,25,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.43,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.86,5,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.776,10,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.696,15,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.621,20,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.489,30,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.429,35,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.372,40,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.318,45,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.27,50,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.218,55,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3655,Cc1cc(O)ccc1Cl,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",pKa1,9.173,60,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.3,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,12.1,25,"C=0.01, I=0.1(KCl), mixed constant","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKaH1,1.4,25,I=0.26,E3bg,Uncertain,L72,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.18,25,I=0.26,E3bg,Approximate,L72,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,12.11,25,I=0.26,E3bg,Approximate,L72,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.17,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.2,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.01","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,9.05,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.025","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,8.98,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.05","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,8.9,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.075","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa1,8.85,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.100","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.9,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.01","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.85,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.025","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.62,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.05","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.5,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.075","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3656,ON=Cc1ccccc1O,"InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H",pKa2,11.07,25,"C=0.01, I=0.1(KCl), mixed constant +I=0.100","E3bg, R3h, R4",Approximate,M45,,,"benzaldehyde oxime, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3657,ON=Cc1ccc(O)cc1,"InChI=1S/C7H7NO2/c9-7-3-1-6(2-4-7)5-8-10/h1-5,9-10H",pKa1,8.93,25,"C=0.01, I=0. 1(KCl), mixed constant",E3bg,Approximate,G39,,,"benzaldehyde oxime, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3658,NC(=O)c1ccccc1O,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",pKa1,8.7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol +serjeant3658,NC(=O)c1ccccc1O,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",pKa1,8.89,25,"I=1.0(NaClO4), mixed constant",O5,Uncertain,A11,,,"benzenecarboxamide, 2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3659,NC(=O)c1cccc(O)c1,"InChI=1S/C7H7NO2/c8-7(10)5-2-1-3-6(9)4-5/h1-4,9H,(H2,8,10)",pKa1,9.3,25,,O5,Approximate,C71,,,"benzenecarboxamide, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3660,NC(=O)c1ccc(O)cc1,"InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10)",pKa1,8.56,25,,O5,Approximate,C70,,,"benzenecarboxamide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.296,10,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,AH,,1% ethanol +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.955,10,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,,1% ethanol +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,1.89,25,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,AH,,1% ethanol +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.866,25,"C=0.001, 1% ethanol",E3bg,Approximate,S22,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,,1% ethanol +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.11,25,"C=0.001, 1% ethanol",E3g,Approximate,L71,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,AH,,1% ethanol +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.95,25,"C=0.001, 1% ethanol",E3g,Approximate,L71,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,,1% ethanol +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.17,25,"C=0.00066, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,AH,, +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.85,25,"C=0.00066, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,25 (assumed), +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.86,30,I=0.1 (KCl),E3bg,Approximate,C23,,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,, +serjeant3662,Nc1ccccc1C(=O)O,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.77,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-amino-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Anthranilic acid,serjeant,,A,,1% ethanol +serjeant3663,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,3.12,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3663,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.74,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3663,Nc1cccc(C(=O)O)c1,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.8,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"benzoic acid, 3-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.62,10,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.73,10,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.204,25,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.68,25,"C=0.025, mixed constant",E3bg,Approximate,S22,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKaH1,2.41,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.85,25,"C=0.025, mixed constant",E3g,Approximate,L71,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3664,Nc1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",pKa1,4.6,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"benzoic acid, 4-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3665,CC1=CC(=O)C=CC1=NO,"InChI=1S/C7H7NO2/c1-5-4-6(9)2-3-7(5)8-10/h2-4,10H,1H3",pKa1,6.95,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3666,CC1=CC(=NO)C=CC1=O,"InChI=1S/C7H7NO2/c1-5-4-6(8-10)2-3-7(5)9/h2-4,10H,1H3",pKa1,6.9,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone, 1-oxime, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3667,Nc1cccc(=O)c(O)c1,"InChI=1S/C7H7NO2/c8-5-2-1-3-6(9)7(10)4-5/h1-4H,8H2,(H,9,10)",pKa1,7.47,25,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 4-amino-2-hydroxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3668,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKaH1,0.9,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,"2-Pyridinecarboxylic acid, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,18+-2, +serjeant3668,Cc1cccc(C(=O)O)n1,"InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)",pKa1,5.77,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,"2-Pyridinecarboxylic acid, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+-2, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,10.08,25,C=0.000022,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.88,25,C=0.000022,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKaH1,~2,25,C=0.000022,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,25 (assumed), +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,10.04,20.3,"I=0.05, mixed constants",O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.68,20.3,"I=0.05, mixed constants",O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,10,25,"I=0.05, mixed constants",O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.63,25,"I=0.05, mixed constants",O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,9.92,30,Thermodynamic values are derived from the results,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.51,30,Thermodynamic values are derived from the results,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,9.85,35,Thermodynamic values are derived from the results,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.45,35,Thermodynamic values are derived from the results,O5,Approximate,H10,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKaH1,2.34,25,I=0.005,E3bg,Uncertain,B2,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa1,9.7,25,I=0.01,E3bg,Uncertain,B2,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant3669,ON=Cc1cccc(C=NO)n1,"InChI=1S/C7H7N3O2/c11-8-4-6-2-1-3-7(10-6)5-9-12/h1-5,11-12H",pKa2,10.7,25,I=0.01,E3bg,Uncertain,B2,,,"2,6-Pyridinedicarboxaldehyde dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant3670,Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-4-3(9-2)6(14)12-7(8)11-4/h1H3,(H4,8,10,11,12,13,14)",pKa1,7.98,20,,O5,Uncertain,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3670,Cc1nc2c(=O)nc(N)[nH]c2[nH]c1=O,"InChI=1S/C7H7N5O2/c1-2-5(13)10-4-3(9-2)6(14)12-7(8)11-4/h1H3,(H4,8,10,11,12,13,14)",pKa2,10.15,20,,O5,Uncertain,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3671,Cn1c(=O)cnc2c(=O)nc(N)[nH]c21,"InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(12)10-7(8)11-6(4)14/h2H,1H3,(H3,8,10,11,14)",pKa1,8.1,20,,O5,Approximate,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3672,Cn1c(N)nc2[nH]c(=O)cnc2c1=O,"InChI=1S/C7H7N5O2/c1-12-6(14)4-5(11-7(12)8)10-3(13)2-9-4/h2H,1H3,(H3,8,10,11,13)",pKa1,7.45,20,,O5,Uncertain,P57,,,"pteridine-4,7(3H,8H)-dione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3673,Cn1c(=O)cnc2c(=O)[nH]c(N)nc21,"InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(12)10-7(8)11-6(4)14/h2H,1H3,(H3,8,10,11,14)",pKa1,8.1,20,,O5,Uncertain,P57,,,"pteridine-4,7(3H,8H)-dione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3674,COc1ccc(O)c(Br)c1,"InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",pKa1,8.81,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3674,COc1ccc(O)c(Br)c1,"InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",pKa1,8.69,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3674,COc1ccc(O)c(Br)c1,"InChI=1S/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3",pKa1,8.57,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-bromo-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3675,COc1ccc(O)cc1Br,"InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3",pKa1,9.3,10,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3675,COc1ccc(O)cc1Br,"InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3",pKa1,9.16,20,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3675,COc1ccc(O)cc1Br,"InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3",pKa1,9.02,30,I=0.1(KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 3-bromo-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3676,NC(=O)c1ccc(O)cc1O,"InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11)",pKa1,7.5,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol +serjeant3677,NC(=O)c1c(O)cccc1O,"InChI=1S/C7H7NO3/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3,9-10H,(H2,8,11)",pKa1,7.1,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol +serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKaH1,2.15,30,I=0.1(NaClO4),E3bg,Approximate,D63,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,AH,, +serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,7.46,30,I=0.1(NaClO4),E3bg,Approximate,D63,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, +serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,7.46,30,"C=0.01, I=0.1(NaClO4), concentration",E3bg,Approximate,D62,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, +serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa2,9.72,30,"C=0.01, I=0.1(NaClO4), concentration",E3bg,Approximate,D62,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, +serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,7.56,33,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,B73,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, +serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa2,9.54,33,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,B73,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, +serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKaH1,2.15,30,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,S59,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,AH,, +serjeant3678,O=C(NO)c1ccccc1O,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,7.43,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,, Other values in S117 and W39,"benzohydroxamic acid, 2-hydroxy-",['manual_inconsistent'],1,Salicylohydroxamic acid,serjeant,,A,, +serjeant3679,O=C(NO)c1ccc(O)cc1,"InChI=1S/C7H7NO3/c9-6-3-1-5(2-4-6)7(10)8-11/h1-4,9,11H,(H,8,10)",pKa1,8.93,,I=0.2(NaCl),E3bg,Uncertain,C72,,,"benzohydroxamic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3680,Nc1ccc(O)cc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)",pKaH1,2.72,25,"C=0.00085, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3680,Nc1ccc(O)cc1C(=O)O,"InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)",pKa1,5.37,25,"C=0.00085, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,2.05,25,"I=0.5(NaClO4), concentration constants",E3bg,Uncertain,M8,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, +serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.66,25,"I=0.5(NaClO4), concentration constants",E3bg,Uncertain,M8,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, +serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,3.88,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, +serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa1,4.36,25,I=1.0(KNO3),E3bg,Uncertain,G49,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, +serjeant3681,Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",pKa2,13.74,25,"I=1.0(NaClO4), mixed constant",O7,Uncertain,A11,,,"benzoic acid, 4-amino-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,PAS,serjeant,,A,, +serjeant3683,COc1ccc(O)c(N=O)c1,"InChI=1S/C7H7NO3/c1-11-5-2-3-7(9)6(4-5)8-10/h2-4,9H,1H3",pKa1,6.592,25,I=0.0016-0.55,"O5, R4",Approximate,M33,,,"phenol, 4-methoxy-2-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3684,Cc1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3",pKa1,8.592,25,C=0.0004,O5a,Approximate,R29,,,"phenol, 2-methyl-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.409,25,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.25,25,"C=0.0001-0.00001, I=0.1, mixed +constant",O5,Approximate,H11,,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.671,5,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.596,10,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.525,15,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.466,20,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.354,30,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.303,35,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.257,40,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.215,45,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.176,50,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.133,55,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3685,Cc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.099,60,C=0.000055,O5a,Reliable,R37,Thermodynamic quantities are derived from the results,,"phenol, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3686,Cc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.597,25,C=0.0005,O5a,Approximate,R29,,,"phenol, 4-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3686,Cc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.4,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3687,Cc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3",pKa1,8.622,25,C=0.0005,O5a,Approximate,R29,,,"phenol, 4-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3688,O=C(O)c1cccc(CO)n1,"InChI=1S/C7H7NO3/c9-4-5-2-1-3-6(8-5)7(10)11/h1-3,9H,4H2,(H,10,11)",pKaH1,1.2,25,Insufficient details,E3bg,Uncertain,G42,,,"2-Pyridinecarboxylic acid, 6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3688,O=C(O)c1cccc(CO)n1,"InChI=1S/C7H7NO3/c9-4-5-2-1-3-6(8-5)7(10)11/h1-3,9H,4H2,(H,10,11)",pKa1,4.61,25,Insufficient details,E3bg,Uncertain,G42,,,"2-Pyridinecarboxylic acid, 6-hydroxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3689,Cn1cc(C(=O)O)ccc1=O,"InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)",pKa1,3.84,20,C=0.005,E3bg,Approximate,A18,,,"3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3690,NNC(=O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)",pKa1,2.48,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3690,NNC(=O)c1ccccc1[N+](=O)[O-],"InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)",pK(NH),11.34,25,Mixed constant(?),O5,Uncertain,T43,,,"benzohydrazide, 2-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3691,NNC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)",pKa1,2.73,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3691,NNC(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)",pK(NH),11.36,25,Mixed constant(?),O5,Uncertain,T43,,,"benzohydrazide, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3692,NNC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)",pKa1,2.69,25,Mixed constant(?),E3bg,Uncertain,T43,,,"benzohydrazide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3692,NNC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7N3O3/c8-9-7(11)5-1-3-6(4-2-5)10(12)13/h1-4H,8H2,(H,9,11)",pK(NH),11.26,25,Mixed constant(?),O5,Uncertain,T43,,,"benzohydrazide, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,25 (assumed), +serjeant3693,Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21,"InChI=1S/C7H7N5O3/c1-12-3-2(9-5(14)6(12)15)4(13)11-7(8)10-3/h1H3,(H,9,14)(H3,8,10,11,13)",pKa1,7.95,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3693,Cn1c(=O)c(=O)[nH]c2c(=O)nc(N)[nH]c21,"InChI=1S/C7H7N5O3/c1-12-3-2(9-5(14)6(12)15)4(13)11-7(8)10-3/h1H3,(H,9,14)(H3,8,10,11,13)",pKa2,10.2,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(1H,5H,8H)-trione, 2-amino-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3694,Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O,"InChI=1S/C7H7N5O3/c1-12-6(15)2-3(11-7(12)8)10-5(14)4(13)9-2/h1H3,(H,9,13)(H3,8,10,11,14)",pKa1,7.6,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3694,Cn1c(N)nc2[nH]c(=O)c(=O)[nH]c2c1=O,"InChI=1S/C7H7N5O3/c1-12-6(15)2-3(11-7(12)8)10-5(14)4(13)9-2/h1H3,(H,9,13)(H3,8,10,11,14)",pKa2,10.95,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3696,COc1c(O)cccc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,9H,1H3",pKa1,7.83,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3697,COc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C7H7NO4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3",pKa1,6.63,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3698,COc1ccc([N+](=O)[O-])cc1O,"InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3",pKa1,8,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3699,COc1cccc([N+](=O)[O-])c1O,"InChI=1S/C7H7NO4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3",pKa1,6.84,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-6-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3700,COc1cc(O)ccc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3",pKa1,6.1,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 3-methoxy-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3701,COc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,7.09,25,"C=0.0001-0.00001, I=0.1, mixed constant",O5,Approximate,H11,,,"phenol, 5-methoxy-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3701,COc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3",pKa1,6.54,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 5-methoxy-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.31,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.54,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.47,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.4,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3702,COc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3",pKa1,7.47,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3703,COc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3",pKa1,8.8,10,I=0.1(KCl),O5,Approximate,S111,,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3703,COc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3",pKa1,8.68,20,I=0.1(KCl),O5,Approximate,S111,,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3703,COc1ccc(O)cc1[N+](=O)[O-],"InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,9H,1H3",pKa1,8.68,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-3-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3704,COc1cc[n+]([O-])c(C(=O)O)c1,"InChI=1S/C7H7NO4/c1-12-5-2-3-8(11)6(4-5)7(9)10/h2-4H,1H3,(H,9,10)",pKa1,4.4,,C=0.04 or 0.001(?),E,,K51,,,"2-Pyridinecarboxylic acid, N-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3705,COc1cc[n+]([O-])cc1C(=O)O,"InChI=1S/C7H7NO4/c1-12-6-2-3-8(11)4-5(6)7(9)10/h2-4H,1H3,(H,9,10)",pKaH(N+-OH),2.88,,Conditions not stated,E,Uncertain,D52,,,"3-Pyridinecarboxylic acid, N-oxide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3706,O=C(O)c1ccccc1P(O)O,"InChI=1S/C7H7O4P/c8-7(9)5-3-1-2-4-6(5)12(10)11/h1-4,10-11H,(H,8,9)",pKa1,1.32,25,"C=0.05, mixed constants",E3bg,Uncertain,Q1,,,"benzoic acid, 2-dihydroxyphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3706,O=C(O)c1ccccc1P(O)O,"InChI=1S/C7H7O4P/c8-7(9)5-3-1-2-4-6(5)12(10)11/h1-4,10-11H,(H,8,9)",pKa2,4.06,25,"C=0.05, mixed constants",E3bg,Uncertain,Q1,,,"benzoic acid, 2-dihydroxyphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa1,1.35,27,,E3d,Uncertain,C32,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.87,27,,E3d,Uncertain,C32,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,6.74,27,,E3d,Uncertain,C32,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.73,26,I=0.1,E3bg,Approximate,C33,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,6.51,26,I=0.1,E3bg,Approximate,C33,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.69,25,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,6.61,25,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.6,34.9,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3707,O=C(O)c1ccccc1OP(=O)(O)O,"InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,6.45,34.9,I=0.1(KNO3),E3bg,Approximate,M99,,,"benzoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3708,O=C(O)c1cccc(OP(=O)(O)O)c1,"InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa1,0.85,26,"C=0.1, I=0.1",E3bg,Uncertain,C31,,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3708,O=C(O)c1cccc(OP(=O)(O)O)c1,"InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,3.91,26,"C=0.01, I=0.1 +pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant3708,O=C(O)c1cccc(OP(=O)(O)O)c1,"InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,5.9,26,"C=0.01, I=0.1 +pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant3709,O=C(O)c1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa1,0.88,26,"C=0.1, I=0.1",E3bg,Uncertain,C31,,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3709,O=C(O)c1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa2,4.2,26,"C=0.01, I=0.1 +pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant3709,O=C(O)c1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)",pKa3,5.9,26,"C=0.01, I=0.1 +pK1 was determined in 10% dioxan-water. Value was corrected to 100% water",E3bg,Approximate,C31,,,"benzoic acid, 4-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant3710,NC(=S)c1ccccc1,"InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",pKa1,12.8,not_stated,C=0.00001,O5,Uncertain,W4,,,Benzenecarbothioamide,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thiobenzamide,serjeant,,A,, +serjeant3711,NC(=NO)c1ccccc1,"InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)",pKaH1,5.1,,I=0.2,E,Approximate,M47,,,Benzenecarboxamide oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3711,NC(=NO)c1ccccc1,"InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)",pKa1,11.83,,I=0.2,E,Approximate,M47,,,Benzenecarboxamide oxime,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3712,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pKa1,3.05,25,Mixed constant(?),E3bg,Uncertain,T43,,,Benzohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3712,NNC(=O)c1ccccc1,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",pK(NH),12.52,25,Mixed constant(?),O5,Uncertain,T43,,,Benzohydrazide,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant3713,CCc1n[nH]c2nc(N)nc(=O)c-2n1,"InChI=1S/C7H8N6O/c1-2-3-9-4-5(13-12-3)10-7(8)11-6(4)14/h2H2,1H3,(H3,8,10,11,13,14)",pKaH1,1.15,20,"I=0.01, mixed constants",O5,Approximate,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3713,CCc1n[nH]c2nc(N)nc(=O)c-2n1,"InChI=1S/C7H8N6O/c1-2-3-9-4-5(13-12-3)10-7(8)11-6(4)14/h2H2,1H3,(H3,8,10,11,13,14)",pKa1,7,20,"I=0.01, mixed constants",O5,Approximate,B139,,,"pyrimidino[5,4-e]-1,2,4-triazin-5(1H)-one, 7-amino-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3714,COc1cccc(S)c1,"InChI=1S/C7H8OS/c1-8-6-3-2-4-7(9)5-6/h2-5,9H,1H3",pKa1,6.385,25,m=0.0001,O5a,Reliable,D28,,,"benzenethiol, 3-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3715,COc1ccc(S)cc1,"InChI=1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3",pKa1,6.775,25,"m=0.001, I<0.15",O5a,Reliable,D28,,,"benzenethiol, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3716,CSc1ccccc1O,"InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,9.3,,Conditions not stated,O5,Uncertain,B179,,,"phenol, 2-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3717,CSc1cccc(O)c1,"InChI=1S/C7H8OS/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,9.42,25,,E3ag,Approximate,B104,,,"phenol, 3-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3718,CSc1ccc(O)cc1,"InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,9.47,25,"I=0.1 (KCl), mixed constant",E3ag,Approximate,B104,,,"phenol, 4-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3718,CSc1ccc(O)cc1,"InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,9.53,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3719,NC(=O)c1cc(N)ccc1O,"InChI=1S/C7H8N2O2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,8H2,(H2,9,11)",pKa1,9.11,25,"I=1.0(NaClO4), mixed constant",O5,Uncertain,A11,,,"benzenecarboxamide, 3-amino-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3720,Nc1ccccc1C(=O)NO,"InChI=1S/C7H8N2O2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,8H2,(H,9,10)",pKa1,9,30,,E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3721,Nc1ccc(C(=O)NO)cc1,"InChI=1S/C7H8N2O2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)",pKa1,9.42,25,C=0.01 (?),E3bg,Approximate,A10,,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3721,Nc1ccc(C(=O)NO)cc1,"InChI=1S/C7H8N2O2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)",pKa1,9.32,not_stated,"C=0.04, I=0.1(KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3721,Nc1ccc(C(=O)NO)cc1,"InChI=1S/C7H8N2O2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)",pKa1,9.32,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"benzohydroxamic acid, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3722,CON=C1C=CC(=NO)C=C1,"InChI=1S/C7H8N2O2/c1-11-9-7-4-2-6(8-10)3-5-7/h2-5,10H,1H3",pKa1,9.2,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime 1-O-methyl ether",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3724,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.68,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 1,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3724,Cn1c(=O)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,8.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3725,Cn1c(=O)[nH]c2ncn(C)c2c1=O,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)",pKa1,8.6,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3726,Cn1c(=O)[nH]c2c(ncn2C)c1=O,"InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)",pKa1,5.99,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 1,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3726,Cn1c(=O)[nH]c2c(ncn2C)c1=O,"InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)",pKa1,6.3,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 1,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3727,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,10,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3727,Cn1cnc2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,11,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3728,Cn1cnc2c(=O)[nH]c(=O)n(C)c21,"InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)",pKa1,10.14,20,Conditions not stated,E3bg,Approximate,P55,,,"purine-2,6(1H,3H)-dione, 3,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3728,Cn1cnc2c(=O)[nH]c(=O)n(C)c21,"InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)",pKa1,10.5,,Conditions not stated,O5,Uncertain,L39,,,"purine-2,6(1H,3H)-dione, 3,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3729,Cc1nc2c(=O)[nH]c(=O)[nH]c2n1C,"InChI=1S/C7H8N4O2/c1-3-8-4-5(11(3)2)9-7(13)10-6(4)12/h1-2H3,(H2,9,10,12,13)",pKa1,6.2,20,C=0.001,E3bg,Approximate,P49,,,"purine-2,6(1H,3H)-dione, 8,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3730,CCn1cnc2c(=O)[nH]c(=O)[nH]c21,"InChI=1S/C7H8N4O2/c1-2-11-3-8-4-5(11)9-7(13)10-6(4)12/h3H,2H2,1H3,(H2,9,10,12,13)",pKa1,6.14,20,C=0.001,E3bg,Approximate,P53,,,"purine-2,6(1H,3H)-dione, 9-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3731,Cn1c(=O)c2cn[nH]c2n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(3-8-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",pKa1,9.26,20,C=0.001,E3bg,Approximate,P59,,,"1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 5,7-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3732,Cc1ccc(S(=O)O)cc1,"InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)",pKa1,2.8,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3732,Cc1ccc(S(=O)O)cc1,"InChI=1S/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)",pKa1,1.99,25,I=0.005,E3bg,Uncertain,B179,,,"benzenesulfinic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3733,O=S(O)Cc1ccccc1,"InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)",pKa1,1.45,20,"C=0.1, mixed constant",E3bg,Approximate,R54,,,"methanesulfinic acid, phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3734,CS(=O)c1ccccc1O,"InChI=1S/C7H8O2S/c1-10(9)7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,7.6,25,Conditions not stated,E3bg,Approximate,F25,,,"phenol, 2-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3734,CS(=O)c1ccccc1O,"InChI=1S/C7H8O2S/c1-10(9)7-5-3-2-4-6(7)8/h2-5,8H,1H3",pKa1,~7.8,,Conditions not stated,O5,Uncertain,B179,,,"phenol, 2-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3735,CS(=O)c1cccc(O)c1,"InChI=1S/C7H8O2S/c1-10(9)7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,8.75,25,I=0.01,E3bg,Approximate,B105,,,"phenol, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3735,CS(=O)c1cccc(O)c1,"InChI=1S/C7H8O2S/c1-10(9)7-4-2-3-6(8)5-7/h2-5,8H,1H3",pKa1,8.79,25,I=0.01,E3bg,Approximate,F25,,,"phenol, 3-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3736,CS(=O)c1ccc(O)cc1,"InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,8.28,25,Mixed constant,E3bg,Approximate,B105,,,"phenol, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3736,CS(=O)c1ccc(O)cc1,"InChI=1S/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,8.43,25,Mixed constant,E3bg,Approximate,F25,,,"phenol, 4-methylsulphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3737,CCc1ccc(C(=O)O)s1,"InChI=1S/C7H8O2S/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)",pKa1,3.7,25,C=0.005; mixed constant,E3bg,Approximate,B188,Value in mixed solvent is also given,,5-ethyl-2-Thiophenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3738,Cc1ccc([Se](=O)O)cc1,"InChI=1S/C7H8O2Se/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)",pKa1,4.55,25,"I=0.005, 4% methanol",E3bg,Approximate,D23,,,"benzeneseleninic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% methanol +serjeant3739,C=CCc1c(O)[nH]c(=O)[nH]c1=O,"InChI=1S/C7H8N2O3/c1-2-3-4-5(10)8-7(12)9-6(4)11/h2H,1,3H2,(H3,8,9,10,11,12)",pKa1,4.78,25,,E3bg,Approximate,M80,Thermodynamic quantities are also given,,"pyrimidine-2,4(1H,3H)-dione, 5-allyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3740,CNC(=O)c1nc(C=O)c(N)[nH]c1=O,"InChI=1S/C7H8N4O3/c1-9-6(13)4-7(14)11-5(8)3(2-12)10-4/h2H,1H3,(H,9,13)(H3,8,11,14)",pKa1,6.01,20,"C=0.0001, I=0.01, mixed constant",O5,Approximate,A39,,,"2-Pyrazinecarboxamide, 5-amino-6-formyl-3,4-dihydro-N-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3741,O=c1[nH]c(=O)c2ncn(CCO)c2[nH]1,"InChI=1S/C7H8N4O3/c12-2-1-11-3-8-4-5(11)9-7(14)10-6(4)13/h3,12H,1-2H2,(H2,9,10,13,14)",pKa1,5.93,20,C=0.001,E3bg,Approximate,P53,,,"purine-2,6(1H,3H)-dione, 9-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3742,Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O,"InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)",pKa1,5.75,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1,3-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3743,Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",pKa1,5.5,not_stated,Mixed constants,O5,Uncertain,D38,,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3743,Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",pKa2,10.6,not_stated,Mixed constants,O5,Uncertain,D38,,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3743,Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",pKa1,5.7,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3743,Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",pKa2,10.9,,Conditions not stated,O5,Uncertain,J13,,,"purine-2,6,8(1H,3H,7H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3744,Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)",pKa1,5.5,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3744,Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)",pKa2,>12,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3745,COc1ccc(S(=O)O)cc1,"InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5H,1H3,(H,8,9)",pKa1,2.72,25,I=0.005,E3bg,Uncertain,D23,,,"benzenesulfinic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3746,Cc1ccc(S(=O)(=O)O)cc1,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",pKa1,-1.34,25,Saturated aq. solution,NMR,Very uncertain,D39,,,"benzenesulfonic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3746a,CS(=O)(=O)c1ccc(O)cc1,"InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H3",pKa1,7.72,25,No details,,Uncertain,C76,,,"phenol, 4-mesyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3747,Cn1c(C(=O)O)cc(=O)n(C)c1=O,"InChI=1S/C7H8N2O4/c1-8-4(6(11)12)3-5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)",pKa1,0.8,,Conditions not stated,O5,Uncertain,F34,,,"4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3748,Cc1cccc(C(N)=S)n1,"InChI=1S/C7H8N2S/c1-5-3-2-4-6(9-5)7(8)10/h2-4H,1H3,(H2,8,10)",pKa1,12.62,25,"C=0.0001, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,"2-Pyridinecarbothioamide, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3748,Cc1cccc(C(N)=S)n1,"InChI=1S/C7H8N2S/c1-5-3-2-4-6(9-5)7(8)10/h2-4H,1H3,(H2,8,10)",pKa1,12.75,25,"C=0.0001, I=0.07(KCl), mixed constant",O5,Approximate,T42,,,"2-Pyridinecarbothioamide, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3749,CSc1ncc2[nH]c(C)nc2n1,"InChI=1S/C7H8N4S/c1-4-9-5-3-8-7(12-2)11-6(5)10-4/h3H,1-2H3,(H,8,9,10,11)",pKaH2,-1.03,20,"C<0.0001, I=0.01",O5,Uncertain,B138,,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3749,CSc1ncc2[nH]c(C)nc2n1,"InChI=1S/C7H8N4S/c1-4-9-5-3-8-7(12-2)11-6(5)10-4/h3H,1-2H3,(H,8,9,10,11)",pKaH1,2.83,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20 (assumed), +serjeant3749,CSc1ncc2[nH]c(C)nc2n1,"InChI=1S/C7H8N4S/c1-4-9-5-3-8-7(12-2)11-6(5)10-4/h3H,1-2H3,(H,8,9,10,11)",pKa1,9.58,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 8-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3750,NCc1ccccc1O,"InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2",pK(OH),8.89,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3751,NCc1cccc(O)c1,"InChI=1S/C7H9NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H,5,8H2",pK(OH),9.06,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3752,NCc1ccc(O)cc1,"InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2",pK(OH),9.14,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3753,NNC(=O)Cc1ccncc1,"InChI=1S/C7H9N3O/c8-10-7(11)5-6-1-3-9-4-2-6/h1-4H,5,8H2,(H,10,11)",pK(NH),11.07,25,Mixed constant (?),E3bg,Uncertain,T43,,,"acetohydrazide, 2-(4-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3754,CN(O)N=Nc1ccccc1,"InChI=1S/C7H9N3O/c1-10(11)9-8-7-5-3-2-4-6-7/h2-6,11H,1H3",pKa1,12.11,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3755,CC1=Nc2c([nH]c(N)nc2=O)NC1,"InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)",pKaH1,3.2,22,"I=0.1, mixed constants",O5,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-7,8-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3755,CC1=Nc2c([nH]c(N)nc2=O)NC1,"InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H2,1H3,(H4,8,9,11,12,13)",pKa1,10.6,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-7,8-dihydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,22 (assumed), +serjeant3756a,[C@@H]12C(NC([C@H]2CCC1)=O)=O,"InChI=1S/C7H9NO2/c9-6-4-2-1-3-5(4)7(10)8-6/h4-5H,1-3H2,(H,8,9,10)/t4-,5+",pKa1,9.53,,Conditions not stated,E3bg,Uncertain,C62,,,"3-Azabicyclo[3.3.0]octane-2,4-dione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3757,NCc1cccc(O)c1O,"InChI=1S/C7H9NO2/c8-4-5-2-1-3-6(9)7(5)10/h1-3,9-10H,4,8H2",pKa1,8.3,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3758,NCc1ccc(O)c(O)c1,"InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2",pKa1,8.6,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 4-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3759,COc1ccc(O)c(N)c1,"InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3",pKa1,10.2,10,"I=0.1 (KCl), mixed constant",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3759,COc1ccc(O)c(N)c1,"InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3",pKa1,10.07,20,"I=0.1 (KCl), mixed constant",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3759,COc1ccc(O)c(N)c1,"InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3",pKa1,9.94,30,"I=0.1 (KCl), mixed constant",O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3759,COc1ccc(O)c(N)c1,"InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3",pKa1,10.07,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-amino-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3761,Cc1ccc(P(O)O)cc1,"InChI=1S/C7H9O2P/c1-6-2-4-7(5-3-6)10(8)9/h2-5,8-9H,1H3",pKa1,1.83,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 4-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3762,Cc1cc(=O)n(O)c(O)c1C,"InChI=1S/C7H9NO3/c1-4-3-6(9)8(11)7(10)5(4)2/h3,10-11H,1-2H3",pKa1,5.05,,Conditions not stated,E3bg,Uncertain,A50,,,"pyridin-2(1H)-one, 1,6-dihydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3762,Cc1cc(=O)n(O)c(O)c1C,"InChI=1S/C7H9NO3/c1-4-3-6(9)8(11)7(10)5(4)2/h3,10-11H,1-2H3",pKa2,10.35,,Conditions not stated,E3bg,Uncertain,A50,,,"pyridin-2(1H)-one, 1,6-dihydroxy-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3763,NC(=O)C(C(N)=O)C1NC(=O)Nc2nn[nH]c21,"InChI=1S/C7H9N7O3/c8-4(15)1(5(9)16)2-3-6(13-14-12-3)11-7(17)10-2/h1-2H,(H2,8,15)(H2,9,16)(H3,10,11,12,13,14,17)",pKa1,7.84,20,C=0.00002,O5,Approximate,A33,,,"propanediamide, 2-(4,5,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3764,O=P(O)(O)Cc1ccccc1,"InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,1.8,17,C=0.02,E3bg,Uncertain,L21,,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3764,O=P(O)(O)Cc1ccccc1,"InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,7.4,17,C=0.02,E3bg,Uncertain,L21,,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3764,O=P(O)(O)Cc1ccccc1,"InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,2.3,not_stated,C=0.05,E3bg,Uncertain,C38,Value in mixed solvent is also given,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3764,O=P(O)(O)Cc1ccccc1,"InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,7.55,not_stated,C=0.05,E3bg,Uncertain,C38,Value in mixed solvent is also given,,Benzylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3764a,CP(=O)(O)Oc1ccccc1,"InChI=1S/C7H9O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,8,9)",pKa1,1.39,not_stated,C=0.1,E3bg,Uncertain,B44,,,Phenyl hydrogen methylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3764a,CP(=O)(O)Oc1ccccc1,"InChI=1S/C7H9O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h2-6H,1H3,(H,8,9)",pKa1,1.47,not_stated,C=0.001,O5,Uncertain,B44,,,Phenyl hydrogen methylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3765,O=[As](O)(O)Cc1ccccc1,"InChI=1S/C7H9AsO3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)",pKa1,4.43,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Benzylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3765,O=[As](O)(O)Cc1ccccc1,"InChI=1S/C7H9AsO3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)",pKa2,7.51,not_stated,Mixed constants,E3bg,Uncertain,C42,,,Benzylarsonic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3766,CCOC(=O)C1=C(O)CNC1=O,"InChI=1S/C7H9NO4/c1-2-12-7(11)5-4(9)3-8-6(5)10/h9H,2-3H2,1H3,(H,8,10)",pKa1,2.34,,Conditions not stated,O5,Uncertain,M109,,,Ethyl 4-hydroxy-2-oxo-3-pyrroline-3-carboxylate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3768,O=P(O)(O)OCc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,1.59,,C=0.0008-0.0011,O2,Approximate,K66,,,Benzyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3768,O=P(O)(O)OCc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,6.12,,C=0.0008-0.0011,O2,Approximate,K66,,,Benzyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,1.37,20,Mixed constants (?),O5,Approximate,P60,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,6.84,20,I=0.02,E3bg,Approximate,P60,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), +serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,6.82,20,I=0.01-0.02,O5,Approximate,P60,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), +serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa1,1.38,not_stated,Mixed constants (?),,,M51,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3769,O=P(O)(O)COc1ccccc1,"InChI=1S/C7H9O4P/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",pKa2,6.75,not_stated,Mixed constants (?),,,M51,,,Phenoxymethylphosphonic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3770,Cc1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H9O4P/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKa1,1.64,not_stated,"C=0.005, I=0.025, mixed constants, 7% ethanol",E3bg,Uncertain,M57,,,p-Tolyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant3770,Cc1ccc(OP(=O)(O)O)cc1,"InChI=1S/C7H9O4P/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKa2,6.45,not_stated,"C=0.005, I=0.025, mixed constants, 7% ethanol",E3bg,Uncertain,M57,,,p-Tolyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant3771,Cc1cc(C)n(CC(=O)O)n1,"InChI=1S/C7H10N2O2/c1-5-3-6(2)9(8-5)4-7(10)11/h3H,4H2,1-2H3,(H,10,11)",pKa1,3.9,25,C=0.01,E3bg,Uncertain,H1,,,"acetic acid, 2-(3,5-dimethyl-1-pyrazolyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,room temp., +serjeant3772,Cc1c(C)n(C)c(=O)[nH]c1=O,"InChI=1S/C7H10N2O2/c1-4-5(2)9(3)7(11)8-6(4)10/h1-3H3,(H,8,10,11)",pKa1,10.4,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 1,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3773,Cc1[nH]c(=O)n(C)c(=O)c1C,"InChI=1S/C7H10N2O2/c1-4-5(2)8-7(11)9(3)6(4)10/h1-3H3,(H,8,11)",pKa1,10.8,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 3,5,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3774,Nc1nccc(CC(N)C(=O)O)n1,"InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)",pKaH2,2.4,,Conditions not stated,E3bg,Uncertain,B46,,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Lathytine,serjeant,,AH,, +serjeant3774,Nc1nccc(CC(N)C(=O)O)n1,"InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)",pKaH1,4.1,,Conditions not stated,E3bg,Uncertain,B46,,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Lathytine,serjeant,,AH,, +serjeant3774,Nc1nccc(CC(N)C(=O)O)n1,"InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)",pKa1,9,,Conditions not stated,E3bg,Uncertain,B46,,,"propanoic acid, 2-amino-3-(2-amino-4-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Lathytine,serjeant,,A,, +serjeant3775,CC1CC(=NO)C(=O)C(=NO)C1,"InChI=1S/C7H10N2O3/c1-4-2-5(8-11)7(10)6(3-4)9-12/h4,11-12H,2-3H2,1H3",pKa1,8.5,25,"C=0.01, I=0.1(KCl)",E3bg,Uncertain,J11,,,"1,2,3-Cyclohexanetrione, 1,3-dioxime, 5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3776,CC1(C(=O)O)CCC(C#N)N1O,"InChI=1S/C7H10N2O3/c1-7(6(10)11)3-2-5(4-8)9(7)12/h5,12H,2-3H2,1H3,(H,10,11)",pKa1,3.6,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrrolidinecarboxylic acid, 5-cyano-1-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3777,O=C(O)C1CCC(=NO)C(=NO)C1,"InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)",pKa1,4.85,not_stated,,E3bg,Uncertain,B19,,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3777,O=C(O)C1CCC(=NO)C(=NO)C1,"InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)",pKa2,10.45,not_stated,,O5,Uncertain,B19,,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3777,O=C(O)C1CCC(=NO)C(=NO)C1,"InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)",pKa3,12.37,not_stated,,O5,Uncertain,B19,,,"cyclohexanecarboxylic acid, 3,4-bis(hydroxyimino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3779,O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)",pKa1,3.52,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3779,O=C(O)CCC(CCC(=O)O)([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H10N2O8/c10-5(11)1-3-7(8(14)15,9(16)17)4-2-6(12)13/h1-4H2,(H,10,11)(H,12,13)",pKa2,4.96,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4,4-dinitro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3780,COC(=O)CCC(CC([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H10N4O10/c1-21-6(12)2-3-7(10(17)18,11(19)20)4-5(8(13)14)9(15)16/h5H,2-4H2,1H3",pKa1,1.13,20,"Aq. HClO4 solution, Ho scale",O6,Uncertain,T58a,,,"Methyl 4,4,6,6-tetranitrohexanoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,HClO4 +serjeant3781,CNc1nc(=O)n(C)cc1C,"InChI=1S/C7H11N3O/c1-5-4-10(3)7(11)9-6(5)8-2/h4H,1-3H3,(H,8,9,11)",pKa1,4.57,20,,O5,Uncertain,K65,,,"pyrimidin-2(1H)-one, 1,5-dimethyl-4-methylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3782,CN(C)c1ccn(C)c(=O)n1,"InChI=1S/C7H11N3O/c1-9(2)6-4-5-10(3)7(11)8-6/h4-5H,1-3H3",pKa1,4.2,22,,O5,Uncertain,S141,,,"pyrimidin-2(1H)-one, 4-dimethylamino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3783,CC1CNc2[nH]c(N)nc(=O)c2N1,"InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)",pKaH1,5.4,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-5,6,7,8-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3783,CC1CNc2[nH]c(N)nc(=O)c2N1,"InChI=1S/C7H11N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3,10H,2H2,1H3,(H4,8,9,11,12,13)",pKa1,10.5,22,C=0.01-0.02,E3bg,Uncertain,W26,,,"pteridin-4(1H)-one, 2-amino-5,6,7,8-tetrahydro-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3785,Cc1cn(C)c(=O)nc1NNC(N)=O,"InChI=1S/C7H11N5O2/c1-4-3-12(2)7(14)9-5(4)10-11-6(8)13/h3H,1-2H3,(H3,8,11,13)(H,9,10,14)",pKa1,3.6,,Conditions not stated,O5,Uncertain,J8,,,"pyrimidin-2(1H)-one, 1,5-dimethyl-4-semicarbazido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3786b,Cl[C@@H]1CC[C@H](CC1)C(=O)O,"InChI=1S/C7H11ClO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-",pKa1,4.58,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3787,CC1CC(=NO)C(=NO)C(=NO)C1,"InChI=1S/C7H11N3O3/c1-4-2-5(8-11)7(10-13)6(3-4)9-12/h4,11-13H,2-3H2,1H3",pKa1,8.16,25,Concentration constants,E3d,Uncertain,H4,,,"1,2,3-Cyclohexanetrione, trioxime, 5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3787,CC1CC(=NO)C(=NO)C(=NO)C1,"InChI=1S/C7H11N3O3/c1-4-2-5(8-11)7(10-13)6(3-4)9-12/h4,11-13H,2-3H2,1H3",pKa2,11.3,25,Concentration constants,E3d,Uncertain,H4,,,"1,2,3-Cyclohexanetrione, trioxime, 5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3787,CC1CC(=NO)C(=NO)C(=NO)C1,"InChI=1S/C7H11N3O3/c1-4-2-5(8-11)7(10-13)6(3-4)9-12/h4,11-13H,2-3H2,1H3",pKa1,8,25,"C=0.01, I=0.1 (KCl)",E3bg,Uncertain,J11,,,"1,2,3-Cyclohexanetrione, trioxime, 5-methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3788,CONc1cc(=O)n(C)c(=O)n1C,"InChI=1S/C7H11N3O3/c1-9-5(8-13-3)4-6(11)10(2)7(9)12/h4,8H,1-3H3",pKa1,10.58,20,C=0.001,E3bg,Approximate,P51,,,"pyrimidine-2,4(1H,3H)-dione, 6-methoxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3789,C=CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2H,1,3-5H2,(H,9,10)(H,11,12)",pKaH1,2.43,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-allyl",serjeant,,AH,, +serjeant3789,C=CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2H,1,3-5H2,(H,9,10)(H,11,12)",pKa1,9.28,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-allyl",serjeant,,A,, +serjeant3790,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKaH1,2.87,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Piperidinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3790,O=C(O)C1CCCC(C(=O)O)N1,"InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)",pKa1,9.92,30,"I=0.1 (KCl), mixed constants",E3bg,Approximate,T32,,,"2,6-Piperidinedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3792,O=C(O)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKaH1,1.9,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,3-carboxymethyl-3-Azahexanedioic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-carboxyethyl)",serjeant,,AH,, +serjeant3792,O=C(O)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa1,3.71,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,3-carboxymethyl-3-Azahexanedioic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-carboxyethyl)",serjeant,,A,, +serjeant3792,O=C(O)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa2,9.61,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,3-carboxymethyl-3-Azahexanedioic acid,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-carboxyethyl)",serjeant,,A,, +serjeant3793,CC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)",pKaH1,1.57,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid,3-carboxymethyl-2-methyl-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(1-carboxyethyl)",serjeant,,AH,, +serjeant3793,CC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)",pKa1,2.46,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid,3-carboxymethyl-2-methyl-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(1-carboxyethyl)",serjeant,,A,20 (assumed), +serjeant3793,CC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)",pKa2,10.47,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid,3-carboxymethyl-2-methyl-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(1-carboxyethyl)",serjeant,,A,20 (assumed), +serjeant3794,O=C(O)CCC(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C7H11NO6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)",pKa1,4,21,"C=0.01, mixed constant",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3794,O=C(O)CCC(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C7H11NO6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)",pKa2,5.24,21,"C=0.01, mixed constant",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3795,O=C(O)CN(CC(=O)O)C(CO)C(=O)O,"InChI=1S/C7H11NO7/c9-3-4(7(14)15)8(1-5(10)11)2-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)",pKaH1,2.2,20,,E,,E22,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"DL-Serine-N,N-diacetic acid",serjeant,,AH,, +serjeant3795,O=C(O)CN(CC(=O)O)C(CO)C(=O)O,"InChI=1S/C7H11NO7/c9-3-4(7(14)15)8(1-5(10)11)2-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.62,20,,E,,E22,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"DL-Serine-N,N-diacetic acid",serjeant,,A,, +serjeant3795,O=C(O)CN(CC(=O)O)C(CO)C(=O)O,"InChI=1S/C7H11NO7/c9-3-4(7(14)15)8(1-5(10)11)2-6(12)13/h4,9H,1-3H2,(H,10,11)(H,12,13)(H,14,15)",pKa2,9.2,20,,E,,E22,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-hydroxymethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"DL-Serine-N,N-diacetic acid",serjeant,,A,, +serjeant3796,S=C(S)OC1CCCCC1,"InChI=1S/C7H12OS2/c9-7(10)8-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)",pKa1,2.05,,Conditions not stated,O5,Uncertain,Z2,,,"methanedithioic acid, cyclohexyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, cyclohexyl",serjeant,,A,, +serjeant3797,ON=C1CCCCCC1=NO,"InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2",pKa1,10.7,20,,O5,Uncertain,B18,,,"1,2-Cycloheptanedione dioxime",['manual_inconsistent'],1,,serjeant,,A,20-25, +serjeant3797,ON=C1CCCCCC1=NO,"InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2",pKa2,12.3,20,,O5,Uncertain,B18,,,"1,2-Cycloheptanedione dioxime",['manual_inconsistent'],1,,serjeant,,A,20-25, +serjeant3797,ON=C1CCCCCC1=NO,"InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2",pKa1,10.65,,,O,,S15,,,"1,2-Cycloheptanedione dioxime",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3797,ON=C1CCCCCC1=NO,"InChI=1S/C7H12N2O2/c10-8-6-4-2-1-3-5-7(6)9-11/h10-11H,1-5H2",pKa2,12.21,,,O,,S15,,,"1,2-Cycloheptanedione dioxime",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3798,CC1(CCCCC(=O)O)N=N1,"InChI=1S/C7H12N2O2/c1-7(8-9-7)5-3-2-4-6(10)11/h2-5H2,1H3,(H,10,11)",pKa1,4.7,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 5-(3-methyl-3H-diazirin-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,"Heptanoic acid,6,6-(N,N')azo",serjeant,,A,, +serjeant3799,C=CCCCSCC(=O)O,"InChI=1S/C7H12O2S/c1-2-3-4-5-10-6-7(8)9/h2H,1,3-6H2,(H,8,9)",pKa1,3.739,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, 4-pentenylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3800,CC(SC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C7H12O4S/c1-4(5(8)9)12-7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa1,3.6,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant3800,CC(SC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C7H12O4S/c1-4(5(8)9)12-7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)",pKa2,4.31,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,2,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant3801,CCOC(=O)CSC(C)C(=O)O,"InChI=1S/C7H12O4S/c1-3-11-6(8)4-12-5(2)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)",pKa1,3.71,25,,E3ag,Approximate,"S92,S93",,,"3-Thiapentanoic acid, 5-ethoxy-2-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3802,CCOC(=O)C(C)SCC(=O)O,"InChI=1S/C7H12O4S/c1-3-11-7(10)5(2)12-4-6(8)9/h5H,3-4H2,1-2H3,(H,8,9)",pKa1,3.77,25,C=0.00075,E3bg,Approximate,"S93,S92",,,"3-Thiapentanoic acid, 5-ethoxy-4-methyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant3804,O=C(O)CSCCCSCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,3.44,,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,7-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3804,O=C(O)CSCCCSCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,4.25,,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"3,7-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,4.08,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,4.86,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,3.94,20,I=0.3,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa1,3.97,20,I=0.05,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,4.75,20,I=0.05,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3805,O=C(O)CCSCSCCC(=O)O,"InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)",pKa2,4.69,20,I=0.1,E3bg,Uncertain,O21,,,"4,6-Dithianonanedioic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3806,O=C(NO)C1CCCCC1,"InChI=1S/C7H13NO2/c9-7(8-10)6-4-2-1-3-5-6/h6,10H,1-5H2,(H,8,9)",pKa1,9.75,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,Cyclohexanecarbohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3807a,C[C@@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1",pKaH1,2.27,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant3807a,C[C@@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m0/s1",pKa1,10.74,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3807b,C[C@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1",pKaH1,2.28,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,20 (assumed), +serjeant3807b,C[C@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1",pKa1,10.74,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), +serjeant3808,CC1CC(=O)N(O)C1(C)C,"InChI=1S/C7H13NO2/c1-5-4-6(9)8(10)7(5,2)3/h5,10H,4H2,1-3H3",pKa1,8.85,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrrolidinone, 1-hydroxy-4,5,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3809,NCCCCC1NC(=O)NC1=O,"InChI=1S/C7H13N3O2/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4,8H2,(H2,9,10,11,12)",pKaH1,8.9,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3809,NCCCCC1NC(=O)NC1=O,"InChI=1S/C7H13N3O2/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4,8H2,(H2,9,10,11,12)",pKa1,10.6,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-aminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3810,O=C1NC(=O)C(CCCCNO)N1,"InChI=1S/C7H13N3O3/c11-6-5(9-7(12)10-6)3-1-2-4-8-13/h5,8,13H,1-4H2,(H2,9,10,11,12)",pKaH1,5.7,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-hydroxyaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3810,O=C1NC(=O)C(CCCCNO)N1,"InChI=1S/C7H13N3O3/c11-6-5(9-7(12)10-6)3-1-2-4-8-13/h5,8,13H,1-4H2,(H2,9,10,11,12)",pKa1,9.1,25,,E3bg,Uncertain,R40,,,"imidazolidine-2,4-dione, 5-(4-hydroxyaminobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3811,CCCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H13NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)",pKaH1,2.44,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-propyl,serjeant,,AH,, +serjeant3811,CCCN(CC(=O)O)CC(=O)O,"InChI=1S/C7H13NO4/c1-2-3-8(4-6(9)10)5-7(11)12/h2-5H2,1H3,(H,9,10)(H,11,12)",pKa1,10.09,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,Iminodiacetic acid N-propyl,serjeant,,A,, +serjeant3812,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKaH1,3.36,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazanonanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,L-Alanylglycylglycine,serjeant,,AH,, +serjeant3812,C[C@H](N)C(=O)NCC(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",pKa1,8.05,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazanonanoic acid, 8-amino-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,L-Alanylglycylglycine,serjeant,,A,, +serjeant3813,C[C@H](NC(=O)CNC(=O)CN)C(=O)O,"InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1",pKaH1,3.3,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-2-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycyl-L-alanine,serjeant,,AH,, +serjeant3813,C[C@H](NC(=O)CNC(=O)CN)C(=O)O,"InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1",pKa1,8.02,25,I=0.16(KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-2-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycylglycyl-L-alanine,serjeant,,A,, +serjeant3814,C[C@H](NC(=O)CN)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(10-5(11)2-8)7(14)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1",pKaH1,3.46,25,I=0.16 (KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-5-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Glycyl-L-alanylglycine,serjeant,,AH,, +serjeant3814,C[C@H](NC(=O)CN)C(=O)NCC(=O)O,"InChI=1S/C7H13N3O4/c1-4(10-5(11)2-8)7(14)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1",pKa1,8.08,25,I=0.16 (KCl),E3bg,Approximate,B151,,,"3,6-Diazaoctanoic acid, 8-amino-5-methyl-4,7-dioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Glycyl-L-alanylglycine,serjeant,,A,, +serjeant3818,S=C(S)NC1CCCCC1,"InChI=1S/C7H13NS2/c9-7(10)8-6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9,10)",pKa1,2.68,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclohexyl",serjeant,,A,, +serjeant3818,S=C(S)NC1CCCCC1,"InChI=1S/C7H13NS2/c9-7(10)8-6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9,10)",pKa1,2.54,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, cyclohexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-cyclohexyl",serjeant,,A,21 (assumed), +serjeant3819,CCCCCCOC(=S)S,"InChI=1S/C7H14OS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H,9,10)",pKa1,3.59,,,,,H27,,,"methanedithioic acid, hexyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, hexyl",serjeant,,A,, +serjeant3820,CCCCCSCC(=O)O,"InChI=1S/C7H14O2S/c1-2-3-4-5-10-6-7(8)9/h2-6H2,1H3,(H,8,9)",pKa1,3.753,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, pentylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3821,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKaH1,3.26,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-isopropyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycyl-L-valine,serjeant,,AH,, +serjeant3821,CC(C)[C@H](NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",pKa1,8.2,25,I=0.16,E3bg,Approximate,B152,,,"3-Azapentanoic acid, 5-amino-2-isopropyl-4-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Glycyl-L-valine,serjeant,,A,, +serjeant3822,CCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H14N2O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h7H,2-6H2,1H3",pKa1,5.5,,Conditions not stated,E3bg,Uncertain,N36,,,"heptane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3823,CC1CCN(O)C1(C)C,"InChI=1S/C7H15NO/c1-6-4-5-8(9)7(6,2)3/h6,9H,4-5H2,1-3H3",pKa1,5.9,,Conditions not stated,E3bg,Uncertain,B101,,,"1-Pyrrolidinol, 2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3824,NCCCCCCC(=O)O,"InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)",pKa1,4.502,25,,E3bg,Approximate,C50,,,"heptanoic acid, 7-amino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3825,NCC1(S)CCCCC1,"InChI=1S/C7H15NS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6,8H2",pKaH1,8.21,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3825,NCC1(S)CCCCC1,"InChI=1S/C7H15NS/c8-6-7(9)4-2-1-3-5-7/h9H,1-6,8H2",pKa1,11.06,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"cyclohexanethiol, 1-aminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3826,CC(C)N(C(=S)S)C(C)C,"InChI=1S/C7H15NS2/c1-5(2)8(6(3)4)7(9)10/h5-6H,1-4H3,(H,9,10)",pKa1,5.62,,C=0.1,E,,T65,,,"methanedithioic acid, di-isopropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-di-isopropyl",serjeant,,A,, +serjeant3827,CCCN(CCC)C(=S)S,"InChI=1S/C7H15NS2/c1-3-5-8(6-4-2)7(9)10/h3-6H2,1-2H3,(H,9,10)",pKa1,3.72,25,,KIN,Uncertain,M79,,,"methanedithioic acid, dipropylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dipropyl",serjeant,,A,, +serjeant3828,CCCCCCNC(=S)S,"InChI=1S/C7H15NS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H2,8,9,10)",pKa1,3.34,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,"T65, T66",,,"methanedithioic acid, hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-hexyl,serjeant,,A,, +serjeant3828,CCCCCCNC(=S)S,"InChI=1S/C7H15NS2/c1-2-3-4-5-6-8-7(9)10/h2-6H2,1H3,(H2,8,9,10)",pKa1,3.58,21,(Compound unstable in acid solution),E,Uncertain,"T65, T66",,,"methanedithioic acid, hexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-hexyl,serjeant,,A,21 (assumed), +serjeant3829,CCNC(C)(C)C(C)=NO,"InChI=1S/C7H16N2O/c1-5-8-7(3,4)6(2)9-10/h8,10H,5H2,1-4H3",pKa1,9.24,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-ethylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3830,CCN(CC)CCC(=O)NO,"InChI=1S/C7H16N2O2/c1-3-9(4-2)6-5-7(10)8-11/h11H,3-6H2,1-2H3,(H,8,10)",pKa1,8.15,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"propanohydroxamic acid, 3-diethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), +serjeant3831,O=C(O)c1c(F)c(F)c(Cl)c(F)c1F,"InChI=1S/C7HClF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)",pKa1,1.69,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 4-chloro-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3832,O=C(O)c1c(F)c(F)c(Br)c(F)c1F,"InChI=1S/C7HBrF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)",pKa1,1.66,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 4-bromo-2,3,5,6-tetrafluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3833,O=C(O)c1c(F)c(F)c(S)c(F)c1F,"InChI=1S/C7H2F4O2S/c8-2-1(7(12)13)3(9)5(11)6(14)4(2)10/h14H,(H,12,13)",pKa1,1.67,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3833,O=C(O)c1c(F)c(F)c(S)c(F)c1F,"InChI=1S/C7H2F4O2S/c8-2-1(7(12)13)3(9)5(11)6(14)4(2)10/h14H,(H,12,13)",pKa2,3.36,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-mercapto-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3834,O=[N+]([O-])c1c(Br)cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1Br,"InChI=1S/C7H2Br2N4O8/c8-3-1-2(7(12(18)19)13(20)21)5(10(14)15)4(9)6(3)11(16)17/h1,7H",pKa1,-0.86,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3,5-dibromo-2,4-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3835,N#Cc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",pKa1,4.38,25,C=0.0024,E3bg,Approximate,F17,,,"benzenecarbonitrile, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2,6-dichloro-4-cyano",serjeant,,A,, +serjeant3835,N#Cc1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",pKa1,4.23,,Conditions not stated,O5,Uncertain,P9,,,"benzenecarbonitrile, 3,5-dichloro-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2,6-dichloro-4-cyano",serjeant,,A,, +serjeant3836,N#Cc1cc(Br)c(O)c(Br)c1,"InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",pKa1,4.05,,Conditions not stated,O5,Uncertain,P9,,,"benzenecarbonitrile, 3,5-dibromo-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 2,6-dibromo-4-cyano",serjeant,,A,, +serjeant3837,N#Cc1cc(I)c(O)c(I)c1,"InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",pKa1,4.15,,Conditions not stated,O5,Uncertain,P9,,,"benzenecarbonitrile, 4-hydroxy-3,5-diiodo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Phenol, 4-cyano-2,6-diiodo",serjeant,,A,, +serjeant3838,O=[N+]([O-])c1cc(Cl)c(Cl)cc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H3Cl2N3O6/c8-4-1-3(7(11(15)16)12(17)18)6(10(13)14)2-5(4)9/h1-2,7H",pKa1,0.36,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3,4-dichloro-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3839,O=[N+]([O-])c1cc(Cl)c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C7H3ClN4O8/c8-4-1-3(9(13)14)2-5(10(15)16)6(4)7(11(17)18)12(19)20/h1-2,7H",pKa1,-2.32,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-chloro-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3840,O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H3ClN4O8/c8-3-1-4(9(13)14)6(5(2-3)10(15)16)7(11(17)18)12(19)20/h1-2,7H",pKa1,-2.82,20,"C=0.0001 +(Ho in HClO4 solutions)",O6,Uncertain,T58,,,"methane, (4-chloro-2,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3841,O=[N+]([O-])c1cc([N+](=O)[O-])c(C([N+](=O)[O-])[N+](=O)[O-])cc1Br,"InChI=1S/C7H3BrN4O8/c8-4-1-3(7(11(17)18)12(19)20)5(9(13)14)2-6(4)10(15)16/h1-2,7H",pKa1,-0.39,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3-bromo-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3842,O=[N+]([O-])c1cc(F)c(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C7H3FN4O8/c8-4-1-3(9(13)14)2-5(10(15)16)6(4)7(11(17)18)12(19)20/h1-2,7H",pKa1,-1.42,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-fluoro-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3843,N#Cc1c(O)cccc1Cl,"InChI=1S/C7H4ClNO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H",pKa1,6.1,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3844,N#Cc1cc(Cl)ccc1O,"InChI=1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H",pKa1,6.4,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 3-chloro-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3845,O=Cc1cc(Cl)cc([N+](=O)[O-])c1O,"InChI=1S/C7H4ClNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H",pKa1,4.51,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"benzaldehyde, 3-chloro-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3846,O=C(O)c1ccc([N+](=O)[O-])cc1Cl,"InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)",pKa1,2.14,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 2-chloro-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3847,O=Cc1cc([N+](=O)[O-])cc(Br)c1O,"InChI=1S/C7H4BrNO4/c8-6-2-5(9(12)13)1-4(3-10)7(6)11/h1-3,11H",pKa1,3.48,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"benzaldehyde, 3-bromo-2-hydroxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3848,O=Cc1cc(Br)cc([N+](=O)[O-])c1O,"InChI=1S/C7H4BrNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H",pKa1,4.46,25,"C=0.00005, I=0.1",O5,Approximate,D50,,,"benzaldehyde, 3-bromo-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3849,O=[N+]([O-])c1ccc(C([N+](=O)[O-])[N+](=O)[O-])c(Cl)c1,"InChI=1S/C7H4ClN3O6/c8-6-3-4(9(12)13)1-2-5(6)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.69,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-chloro-4-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3850,O=[N+]([O-])c1ccc(Cl)c(C([N+](=O)[O-])[N+](=O)[O-])c1,"InChI=1S/C7H4ClN3O6/c8-6-2-1-4(9(12)13)3-5(6)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.78,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-chloro-5-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3851,O=[N+]([O-])c1ccc(Cl)cc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H4ClN3O6/c8-4-1-2-6(9(12)13)5(3-4)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.55,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3-chloro-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3852,O=[N+]([O-])c1cc(Cl)ccc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H4ClN3O6/c8-4-1-2-5(6(3-4)9(12)13)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.62,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (4-chloro-2-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3853,O=[N+]([O-])c1ccc(Br)cc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C7H4BrN3O6/c8-4-1-2-6(9(12)13)5(3-4)7(10(14)15)11(16)17/h1-3,7H",pKa1,0.51,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (3-bromo-6-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3854,S=c1[nH]c2ccccc2o1,"InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)",pKa1,6.33,25,,,,F2,,,Benzoxazol-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3854,S=c1[nH]c2ccccc2o1,"InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)",pKa1,6.18,35,,,,F2,,,Benzoxazol-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3854,S=c1[nH]c2ccccc2o1,"InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)",pKa1,6.08,45,,,,F2,,,Benzoxazol-2(3H)-thione,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3855,N#CSc1ccc(O)cc1,"InChI=1S/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H",pKa1,8.57,25,,E3ag,Approximate,B104,,,"phenyl thiocyanate, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3856,Cn1c(=O)cnc2c(Cl)ncnc21,"InChI=1S/C7H5ClN4O/c1-12-4(13)2-9-5-6(8)10-3-11-7(5)12/h2-3H,1H3",pKa1,12,20,C=0.00004 in 0.01M buffer,O5,Uncertain,J4,,,"pteridin-7(8H)-one, 4-chloro-8-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3858,O=C1NS(=O)(=O)c2ccccc21,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",pKa1,1.31,25,I=0.2(KCl-HCl),O5,Approximate,D21,,,"1,2-Benzisothiazol-3(2H) one 1,1-dioxide","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Saccharin,serjeant,,A,, +serjeant3859,O=[N+]([O-])C(c1ccccc1Br)[N+](=O)[O-],"InChI=1S/C7H5BrN2O4/c8-6-4-2-1-3-5(6)7(9(11)12)10(13)14/h1-4,7H",pKa1,1.45,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2-bromophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant3860,Cc1c(Cl)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C7H5ClN2O5/c1-3-4(8)2-5(9(12)13)7(11)6(3)10(14)15/h2,11H,1H3",pKa1,3.24,25,C=0.00003,O5a,Approximate,R30,,,"phenol, 4-chloro-3-methyl-2,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3861,O=Nc1c(O)cc(S(=O)(=O)O)c2cn[nH]c12,"InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)3-2-8-9-6(3)7(4)10-12/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,5.85,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 6-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3862,O=Nc1cc(S(=O)(=O)O)c2cn[nH]c2c1O,"InChI=1S/C7H5N3O5S/c11-7-4(10-12)1-5(16(13,14)15)3-2-8-9-6(3)7/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,6.35,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 7-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3863,O=Nc1c(S(=O)(=O)O)cc(O)c2[nH]ncc12,"InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)7(10-12)3-2-8-9-6(3)4/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,8.6,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-5-sulfonic acid, 7-hydroxy-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3864,O=Nc1c(S(=O)(=O)O)cc(O)c2cn[nH]c12,"InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)7(10-12)6-3(4)2-8-9-6/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,7.15,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-6-sulfonic acid, 4-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3865,O=Nc1c(O)cc(S(=O)(=O)O)c2[nH]ncc12,"InChI=1S/C7H5N3O5S/c11-4-1-5(16(13,14)15)7-3(2-8-9-7)6(4)10-12/h1-2,11H,(H,8,9)(H,13,14,15)",pKa1,7.75,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 5-hydroxy-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3866,O=C(NO)c1ccccc1Cl,"InChI=1S/C7H6ClNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,1.55,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20+1, +serjeant3866,O=C(NO)c1ccccc1Cl,"InChI=1S/C7H6ClNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,7.85,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, +serjeant3867,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,1.9,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D65,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3867,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.62,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D65,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3867,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.7,25,(Possible error in detail given) C=0.01(?),E3bg,Uncertain,A10,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3867,O=C(NO)c1ccc(Cl)cc1,"InChI=1S/C7H6ClNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.6,20,C=0.005,E3d,Uncertain,W39,,,"benzohydroxamic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3868,Nc1cc(Cl)ccc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.21,25,"C=0.00029, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3868,Nc1cc(Cl)ccc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.44,25,"C=0.00029, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3869,Nc1ccc(Cl)cc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.69,25,"C=0.00038, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3869,Nc1ccc(Cl)cc1C(=O)O,"InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.35,25,"C=0.00038, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3870,O=C(NO)c1ccc(Br)cc1,"InChI=1S/C7H6BrNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.68,25,By interpolation using Hammett equation,,Uncertain,A10,,,"benzohydroxamic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3871,Nc1cc(Br)ccc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.24,25,"C=0.00026, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant3871,Nc1cc(Br)ccc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.37,25,"C=0.00026, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3872,Nc1ccc(Br)cc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,1.6,25,"C=0.00061, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant3872,Nc1ccc(Br)cc1C(=O)O,"InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.41,25,"C=0.00061, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3873,O=C(NO)c1ccc(I)cc1,"InChI=1S/C7H6INO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.63,25,By interpolation using Hammett equation,,Uncertain,A10,,,"benzohydroxamic acid, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3874,O=C(NO)c1ccccc1F,"InChI=1S/C7H6FNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)",pKaH1,1.75,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20+1, +serjeant3874,O=C(NO)c1ccccc1F,"InChI=1S/C7H6FNO2/c8-6-4-2-1-3-5(6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8,20,"C=0.0025, I=1.0(KNO3), mixed constants",E3bg,Uncertain,D64,,,"benzohydroxamic acid, 2-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, +serjeant3875,O=C(NO)c1ccc(F)cc1,"InChI=1S/C7H6FNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.81,25,C=0.01 (?) (Possible error in detail given),E3bg,Uncertain,A10,,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3875,O=C(NO)c1ccc(F)cc1,"InChI=1S/C7H6FNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.7,30.5,"C=0.00006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3875,O=C(NO)c1ccc(F)cc1,"InChI=1S/C7H6FNO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)",pKa1,8.7,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3876,Nc1cc(F)ccc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKaH1,1.42,25,"C=0.00054, I=0.1(KCl), mixed",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant3876,Nc1cc(F)ccc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)",pKa1,4.6,25,constants,O5,Approximate,L15,,,"benzoic acid, 2-amino-4-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant3877,Nc1ccc(F)cc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKaH1,2.03,25,"C=0.0009, I=0.1 (KCl), mixed +constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant3877,Nc1ccc(F)cc1C(=O)O,"InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)",pKa1,4.82,25,"C=0.0009, I=0.1 (KCl), mixed +constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3878,N#Cc1cccc(P(O)O)c1,"InChI=1S/C7H6NO2P/c8-5-6-2-1-3-7(4-6)11(9)10/h1-4,9-10H",pKa1,1.19,25,"C=0.05, mixed constant",E3bg,Uncertain,Q1,,,"phenylphosphonous acid, 3-cyano-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3879,O=[PH](O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C7H6Cl3O3P/c8-4-1-6(10)7(2-5(4)9)13-3-14(11)12/h1-2,14H,3H2,(H,11,12)",pKa1,0.94,20,,O5,Approximate,P60,,,"phenoxymethylphosphinic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3880,O=S(=O)(O)c1c(O)ccc2[nH]ncc12,"InChI=1S/C7H6N2O4S/c10-6-2-1-5-4(3-8-9-5)7(6)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,10.55,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 5-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3881,O=S(=O)(O)c1cc(O)cc2[nH]ncc12,"InChI=1S/C7H6N2O4S/c10-4-1-6-5(3-8-9-6)7(2-4)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,8.85,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 6-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3882,O=S(=O)(O)c1ccc(O)c2[nH]ncc12,"InChI=1S/C7H6N2O4S/c10-5-1-2-6(14(11,12)13)4-3-8-9-7(4)5/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,7.6,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-4-sulfonic acid, 7-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3883,O=S(=O)(O)c1cc(O)c2[nH]ncc2c1,"InChI=1S/C7H6N2O4S/c10-6-2-5(14(11,12)13)1-4-3-8-9-7(4)6/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,8,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-5-sulfonic acid, 7-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3884,O=S(=O)(O)c1cc(O)c2cn[nH]c2c1,"InChI=1S/C7H6N2O4S/c10-7-2-4(14(11,12)13)1-6-5(7)3-8-9-6/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,8.1,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-6-sulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3885,O=S(=O)(O)c1ccc(O)c2cn[nH]c12,"InChI=1S/C7H6N2O4S/c10-5-1-2-6(14(11,12)13)7-4(5)3-8-9-7/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,7.6,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3886,O=S(=O)(O)c1cc(O)cc2cn[nH]c12,"InChI=1S/C7H6N2O4S/c10-5-1-4-3-8-9-7(4)6(2-5)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,9.65,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 5-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3887,O=S(=O)(O)c1c(O)ccc2cn[nH]c12,"InChI=1S/C7H6N2O4S/c10-5-2-1-4-3-8-9-6(4)7(5)14(11,12)13/h1-3,10H,(H,8,9)(H,11,12,13)",pKa1,9.45,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-7-sulfonic acid, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3888,O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C7H6Cl3O4P/c8-4-1-6(10)7(2-5(4)9)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)",pKa1,1.26,20,I=0.1-0.2,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3888,O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C7H6Cl3O4P/c8-4-1-6(10)7(2-5(4)9)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)",pKa2,6.59,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3888,O=P(O)(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C7H6Cl3O4P/c8-4-1-6(10)7(2-5(4)9)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)",pKa2,6.56,20,I=0.1-0.2,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3889,O=P(O)(O)COc1c(Cl)cc(Cl)cc1Cl,"InChI=1S/C7H6Cl3O4P/c8-4-1-5(9)7(6(10)2-4)14-3-15(11,12)13/h1-2H,3H2,(H2,11,12,13)",pKa2,7.07,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4,6-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3890,O=S(=O)(O)c1cc2cn[nH]c2c(S(=O)(=O)O)c1O,"InChI=1S/C7H6N2O7S2/c10-6-4(17(11,12)13)1-3-2-8-9-5(3)7(6)18(14,15)16/h1-2,10H,(H,8,9)(H,11,12,13)(H,14,15,16)",pKa1,9.4,25,C=0.01,E3bg,Approximate,S129,,,"1H-Indazole-5,7-disulfonic acid, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3891,[Cl-].c1cc2ccsc2c[nH+]1,InChI=1S/C7H5NS.ClH/c1-3-8-5-7-6(1)2-4-9-7;/h1-5H;1H,pKa1,5.25,20,,E3bg,Uncertain,D51,,,"Thieno[2,3-c]pyridinium chloride","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3892,NNC(=O)c1cccc(Cl)c1,"InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)",pKa1,2.89,25,Mixed constants,E3bg,Uncertain,"T43, T44",,,"benzohydrazide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3892,NNC(=O)c1cccc(Cl)c1,"InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)",pK(NH),11.95,25,Mixed constants,O5,Uncertain,"T43, T44",,,"benzohydrazide, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3893,NNC(=O)c1ccc(Cl)cc1,"InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)",pKa1,3.02,25,Mixed constants(?),E3bg,Uncertain,"T43, T44",,,"benzohydrazide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3893,NNC(=O)c1ccc(Cl)cc1,"InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,9H2,(H,10,11)",pK(NH),12.09,25,Mixed constants(?),O5,Uncertain,"T43, T44",,,"benzohydrazide, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3894,CON=C1C=CC(=NO)C=C1Cl,"InChI=1S/C7H7ClN2O2/c1-12-10-7-3-2-5(9-11)4-6(7)8/h2-4,11H,1H3",pKa1,8.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-chloro-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3895,CON=C1C=CC(=NO)C(Cl)=C1,"InChI=1S/C7H7ClN2O2/c1-12-10-5-2-3-7(9-11)6(8)4-5/h2-4,11H,1H3",pKa1,8.6,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-chloro-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3896,CON=C1C=CC(=NO)C=C1Br,"InChI=1S/C7H7BrN2O2/c1-12-10-7-3-2-5(9-11)4-6(7)8/h2-4,11H,1H3",pKa1,8.7,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-bromo-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3897,CON=C1C=CC(=NO)C(Br)=C1,"InChI=1S/C7H7BrN2O2/c1-12-10-5-2-3-7(9-11)6(8)4-5/h2-4,11H,1H3",pKa1,8.6,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-bromo-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3898,O=[PH](O)COc1ccc(Cl)cc1Cl,"InChI=1S/C7H7Cl2O3P/c8-5-1-2-7(6(9)3-5)12-4-13(10)11/h1-3,13H,4H2,(H,10,11)",pKa1,0.98,20,,O5,Approximate,P60,,,"2,4-dichloro- Phenoxymethylphosphinic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3899,NS(=O)(=O)c1cccc(C(=O)O)c1,"InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)",pKa1,3.54,25,"C=0.004, I=0.1(KCl), mixed constant",E3bg,Approximate,Z11,,,"benzoic acid, 3-sulfamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3900,NS(=O)(=O)c1ccc(C(=O)O)cc1,"InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)",pKa1,3.47,25,"C=0.04, I=0.1(KCl), mixed constant",E3bg,Approximate,Z11,,,"benzoic acid, 4-sulfamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3901,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,"InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)",pKaH1,3.32,20,"C=0.0005, mixed constants","E3bg, R3d",Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-6-carboxy-2-chloro-4-pyrimidinyl)amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyrimidine, 5-amino-6-carboxy-4-carboxymethylamino- 2-chloro",serjeant,,AH,, +serjeant3901,Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O,"InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)",pKa1,4.44,20,"C=0.0005, mixed constants","E3bg, R3d",Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-6-carboxy-2-chloro-4-pyrimidinyl)amino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pyrimidine, 5-amino-6-carboxy-4-carboxymethylamino- 2-chloro",serjeant,,A,20 (assumed), +serjeant3902,O=P(O)(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)",pKa1,1.3,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3902,O=P(O)(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)",pKa2,6.72,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3902,O=P(O)(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C7H7Cl2O4P/c8-5-1-2-7(6(9)3-5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)",pKa2,6.75,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3903,O=P(O)(O)COc1c(Cl)cccc1Cl,"InChI=1S/C7H7Cl2O4P/c8-5-2-1-3-6(9)7(5)13-4-14(10,11)12/h1-3H,4H2,(H2,10,11,12)",pKa1,7.11,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa2,1.67,25,,E3d,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.61,25,,E3d,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.7,33,,E3d,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.69,20,,O5,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.65,30,,O5,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3904,Nc1ccc(S(=O)(=O)O)cc1C(=O)O,"InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)",pKa3,4.61,40,,O5,Uncertain,B75,,,"benzoic acid, 2-amino-5-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3906,O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7N2O6P/c10-7(8-16(13,14)15)5-1-3-6(4-2-5)9(11)12/h1-4H,(H3,8,10,13,14,15)",pKa1,1.97,30,"I=0.1 (KCl), mixed constant, Solution of monocyclohexylammoniun salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-(4-nitrobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3906,O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C7H7N2O6P/c10-7(8-16(13,14)15)5-1-3-6(4-2-5)9(11)12/h1-4H,(H3,8,10,13,14,15)",pKa2,6.24,30,"I=0.1 (KCl), mixed constant, Solution of monocyclohexylammoniun salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-(4-nitrobenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3907,C[n+]1ccccc1C=O.[I-],"InChI=1S/C7H8NO.HI/c1-8-5-3-2-4-7(8)6-9;/h2-6H,1H3;1H/q+1;/p-1",pKa1,9.94,30,"C=0.01, I=0.1(KCl), mixed constant (hydrated species)",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 2-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3908,C[n+]1ccc(C=O)cc1.[I-],"InChI=1S/C7H8NO.HI/c1-8-4-2-7(6-9)3-5-8;/h2-6H,1H3;1H/q+1;/p-1",pKa1,10.72,30,"C=0.01, I=0.1(KCl), mixed constant (hydrated species)",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3909,CN(O)N=Nc1ccccc1Cl,"InChI=1S/C7H8ClN3O/c1-11(12)10-9-7-5-3-2-4-6(7)8/h2-5,12H,1H3",pKa1,11.31,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(2-chlorophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3910,CN(O)N=Nc1ccc(Cl)cc1,"InChI=1S/C7H8ClN3O/c1-11(12)10-9-7-4-2-6(8)3-5-7/h2-5,12H,1H3",pKa1,11.52,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-chlorophenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3911,Cn1c(=S)c2[nH]cnc2n(C)c1=O,"InChI=1S/C7H8N4OS/c1-10-5-4(8-3-9-5)6(13)11(2)7(10)12/h3H,1-2H3,(H,8,9)",pKa1,8.2,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1,3-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3912,Cn1c(=O)[nH]c2ncn(C)c2c1=S,"InChI=1S/C7H8N4OS/c1-10-3-8-5-4(10)6(13)11(2)7(12)9-5/h3H,1-2H3,(H,9,12)",pKa1,7.5,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1,7-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3913,Cn1c(=O)[nH]c2c(ncn2C)c1=S,"InChI=1S/C7H8N4OS/c1-10-3-8-4-5(10)9-7(12)11(2)6(4)13/h3H,1-2H3,(H,9,12)",pKa1,5.3,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-1,9-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3914,Cn1cnc2c1c(=S)[nH]c(=O)n2C,"InChI=1S/C7H8N4OS/c1-10-3-8-5-4(10)6(13)9-7(12)11(5)2/h3H,1-2H3,(H,9,12,13)",pKa1,8.8,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3,7-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3915,Cn1cnc2c(=S)[nH]c(=O)n(C)c21,"InChI=1S/C7H8N4OS/c1-10-3-8-4-5(13)9-7(12)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)",pKa1,8.8,,Conditions not stated,O5,Uncertain,L40,,,"purin-2(1H)-one, 3,6-dihydro-3,9-dimethyl-6-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3916,CSc1c2[nH]cnc2nc(=O)n1C,"InChI=1S/C7H8N4OS/c1-11-6(13-2)4-5(9-3-8-4)10-7(11)12/h3H,1-2H3,(H,8,9,10,12)",pKaH1,2.5,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 1-methyl-6-methylthio-",['manual_inconsistent'],1,,serjeant,,AH,, +serjeant3916,CSc1c2[nH]cnc2nc(=O)n1C,"InChI=1S/C7H8N4OS/c1-11-6(13-2)4-5(9-3-8-4)10-7(11)12/h3H,1-2H3,(H,8,9,10,12)",pKa1,8.8,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 1-methyl-6-methylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3917,CSc1[nH]c(=O)nc2ncn(C)c12,"InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12)",pKaH1,1.3,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 7-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3917,CSc1[nH]c(=O)nc2ncn(C)c12,"InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12)",pKa1,8.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 7-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3918,CSc1[nH]c(=O)nc2c1ncn2C,"InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(12)10-6(4)13-2/h3H,1-2H3,(H,9,10,12)",pKaH1,1.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 9-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3918,CSc1[nH]c(=O)nc2c1ncn2C,"InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(12)10-6(4)13-2/h3H,1-2H3,(H,9,10,12)",pKa1,6.3,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(1H)-one, 9-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3919,CSc1nc(=O)n(C)c2nc[nH]c12,"InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(13-2)10-7(11)12/h3H,1-2H3,(H,8,9)",pKaH1,1.4,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(3H)-one, 3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3919,CSc1nc(=O)n(C)c2nc[nH]c12,"InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(13-2)10-7(11)12/h3H,1-2H3,(H,8,9)",pKa1,7.7,,Conditions not stated,O5,Uncertain,L41,,,"purin-2(3H)-one, 3-methyl-6-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3920,CSc1nc2nc[nH]c2c(=O)n1C,"InChI=1S/C7H8N4OS/c1-11-6(12)4-5(9-3-8-4)10-7(11)13-2/h3H,1-2H3,(H,8,9)",pKa1,9.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 1-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3921,CSc1nc2ncn(C)c2c(=O)[nH]1,"InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(12)10-7(9-5)13-2/h3H,1-2H3,(H,9,10,12)",pKa1,8,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 7-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3922,CSc1nc2c(ncn2C)c(=O)[nH]1,"InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(13-2)10-6(4)12/h3H,1-2H3,(H,9,10,12)",pKa1,9.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 9-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3923,CSc1nc(=O)c2[nH]cnc2n1C,"InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(12)10-7(11)13-2/h3H,1-2H3,(H,8,9)",pKaH1,0,,Conditions not stated,O,Uncertain,R18,,,"purin-6(3H)-one, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3923,CSc1nc(=O)c2[nH]cnc2n1C,"InChI=1S/C7H8N4OS/c1-11-5-4(8-3-9-5)6(12)10-7(11)13-2/h3H,1-2H3,(H,8,9)",pKa1,8.7,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(3H)-one, 3-methyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3924,CSc1nc2nc(SC)[nH]c2c(=O)[nH]1,"InChI=1S/C7H8N4OS2/c1-13-6-8-3-4(9-6)10-7(14-2)11-5(3)12/h1-2H3,(H2,8,9,10,11,12)",pKaH1,1.4,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant3924,CSc1nc2nc(SC)[nH]c2c(=O)[nH]1,"InChI=1S/C7H8N4OS2/c1-13-6-8-3-4(9-6)10-7(14-2)11-5(3)12/h1-2H3,(H2,8,9,10,11,12)",pKa1,7.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3924,CSc1nc2nc(SC)[nH]c2c(=O)[nH]1,"InChI=1S/C7H8N4OS2/c1-13-6-8-3-4(9-6)10-7(14-2)11-5(3)12/h1-2H3,(H2,8,9,10,11,12)",pKa2,10.75,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3925,O=[PH](O)Cc1ccc(Cl)cc1,"InChI=1S/C7H8ClO2P/c8-7-3-1-6(2-4-7)5-11(9)10/h1-4,11H,5H2,(H,9,10)",pKa1,2.39,20,C=0.005,E3bg,Uncertain,N28,,,4-Chlorophenylmethylphosphinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3926,CCOC(=O)c1c[nH]c(=S)[nH]c1=O,"InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)",pKa1,6.43,25,Mixed constant,E3d,Uncertain,G2,,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo",serjeant,,A,, +serjeant3926,CCOC(=O)c1c[nH]c(=S)[nH]c1=O,"InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)",pKa1,6.4,35,Mixed constant,E3d,Very uncertain,G2,,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo",serjeant,,A,, +serjeant3926,CCOC(=O)c1c[nH]c(=S)[nH]c1=O,"InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)",pKa1,6.27,45,Mixed constant,E3d,Very uncertain,G2,,,"Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"5-Pyrimidinecarboxylic acid ethyl ester, 1,2,3,4-tetrahydro-4-oxo-2-thioxo",serjeant,,A,, +serjeant3927,CCSc1nc(=O)c(C(=O)O)c[nH]1,"InChI=1S/C7H8N2O3S/c1-2-13-7-8-3-4(6(11)12)5(10)9-7/h3H,2H2,1H3,(H,11,12)(H,8,9,10)",pKa1,6.01,25,"C=0.002, I=0.1((CH3)4 NBr)",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 2-ethylthio-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3927,CCSc1nc(=O)c(C(=O)O)c[nH]1,"InChI=1S/C7H8N2O3S/c1-2-13-7-8-3-4(6(11)12)5(10)9-7/h3H,2H2,1H3,(H,11,12)(H,8,9,10)",pKa2,10.52,25,"C=0.002, I=0.1((CH3)4 NBr)",E3bg,Approximate,T63,,,"5-Pyrimidinecarboxylic acid, 2-ethylthio-1,4-dihydro-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3928,O=[PH](O)COc1ccc(Cl)cc1,"InChI=1S/C7H8ClO3P/c8-6-1-3-7(4-2-6)11-5-12(9)10/h1-4,12H,5H2,(H,9,10)",pKa1,1,20,,O5,Approximate,P60,,,"phenoxymethylphosphinic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3929,O=C(NP(=O)(O)O)c1ccccc1,"InChI=1S/C7H8NO4P/c9-7(8-13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10,11,12)",pKa1,1.99,30,"I=0.1 (KCl), mixed constants +Solutions of monocyclohexyl ammonium salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3929,O=C(NP(=O)(O)O)c1ccccc1,"InChI=1S/C7H8NO4P/c9-7(8-13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10,11,12)",pKa2,6.42,30,"I=0.1 (KCl), mixed constants +Solutions of monocyclohexyl ammonium salt used",E3bg,Approximate,Z9,,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3929,O=C(NP(=O)(O)O)c1ccccc1,"InChI=1S/C7H8NO4P/c9-7(8-13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H3,8,9,10,11,12)",pKa3,14,30,"I=0.1 (KCl), mixed constants +Solutions of monocyclohexyl ammonium salt used",E3bg,Very uncertain,Z9,,,"phosphoramidic acid, N-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,30 (assumed), +serjeant3930,O=C(O)CN(CC(=O)O)c1nccs1,"InChI=1S/C7H8N2O4S/c10-5(11)3-9(4-6(12)13)7-8-1-2-14-7/h1-2H,3-4H2,(H,10,11)(H,12,13)",pKa3,9.28,,,E,,D66,,,"3-Azapentanedioic acid, 3-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thiazolyl)",serjeant,,A,, +serjeant3930,O=C(O)CN(CC(=O)O)c1nccs1,"InChI=1S/C7H8N2O4S/c10-5(11)3-9(4-6(12)13)7-8-1-2-14-7/h1-2H,3-4H2,(H,10,11)(H,12,13)",pKa4,9.81,,,E,,D66,,,"3-Azapentanedioic acid, 3-(2-thiazolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thiazolyl)",serjeant,,A,, +serjeant3931,O=P(O)(O)COc1ccccc1Cl,"InChI=1S/C7H8ClO4P/c8-6-3-1-2-4-7(6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)",pKa1,1.43,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3931,O=P(O)(O)COc1ccccc1Cl,"InChI=1S/C7H8ClO4P/c8-6-3-1-2-4-7(6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)",pKa2,6.83,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3931,O=P(O)(O)COc1ccccc1Cl,"InChI=1S/C7H8ClO4P/c8-6-3-1-2-4-7(6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)",pKa2,6.8,20,I=0.01-0.02,O5,Approximate,P60,,,"phenoxymethylphosphonic acid, 2-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant3932,O=P(O)(O)COc1ccc(Cl)cc1,"InChI=1S/C7H8ClO4P/c8-6-1-3-7(4-2-6)12-5-13(9,10)11/h1-4H,5H2,(H2,9,10,11)",pKa2,6.82,20,I=0.02,E3bg,Approximate,P60,,,"phenoxymethylphosphonic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3933,C[n+]1ccccc1C=NO.[I-],"InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H",pKa1(anti),8,,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,PAM-2,serjeant,,A,, +serjeant3933,C[n+]1ccccc1C=NO.[I-],"InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H",pKa1(syn),9.9,,C=0.04,E3bg,Very uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,PAM-2,serjeant,,A,, +serjeant3933,C[n+]1ccccc1C=NO.[I-],"InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H",pKa1,8,25,"C=0.005-0.01, mixed constant",E3bg,Uncertain,L65,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,PAM-2,serjeant,,A,, +serjeant3933,C[n+]1ccccc1C=NO.[I-],"InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H",pKa1,7.82,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,PAM-2,serjeant,,A,, +serjeant3934,C[n+]1cccc(C=NO)c1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H",pKa1,9.2,,C=0.04,E3bg,Uncertain,W36,,,3-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-3,serjeant,,A,, +serjeant3934,C[n+]1cccc(C=NO)c1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H",pKa1,9.1,25,"C=0.005-0.01, I=0.5(KNO3), mixed constant",E3bg,Uncertain,L65,,,3-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-3,serjeant,,A,, +serjeant3934,C[n+]1cccc(C=NO)c1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-3-7(6-9)5-8-10;/h2-6H,1H3;1H",pKa1,9.1,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,3-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-3,serjeant,,A,, +serjeant3935,C[n+]1ccc(C=NO)cc1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H",pKa1,8.6,,C=0.04,E3bg,Uncertain,W36,,,4-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-4,serjeant,,A,, +serjeant3935,C[n+]1ccc(C=NO)cc1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H",pKa1,8.5,25,"C=0.005-0.01, I=0.5(KNO3), mixed constant",E3bg,Uncertain,L65,,,4-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-4,serjeant,,A,, +serjeant3935,C[n+]1ccc(C=NO)cc1.[I-],"InChI=1S/C7H8N2O.HI/c1-9-4-2-7(3-5-9)6-8-10;/h2-6H,1H3;1H",pKa1,8.23,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G39,,,4-hydroxyiminomethyl- 1-Methylpyridinium iodide,"['OPSIN_name1', 'chemaxon_name1']",2,PAM-4,serjeant,,A,, +serjeant3936,Cc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKa1,10.17,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3937,C[n+]1cccc(O)c1C=NO.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-3-7(10)6(9)5-8-11;/h2-5,10H,1H3;1H",pK(OH),4.8,,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 3-hydroxy-2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant3938,C[n+]1ccccc1C(=O)NO.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-5-3-2-4-6(9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,5.25,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 2-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,2-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, +serjeant3938,C[n+]1ccccc1C(=O)NO.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-5-3-2-4-6(9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,5.5,not_stated,C=0.04,E3bg,Uncertain,H2,,,"1-Methylpyridinium iodide, 2-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,2-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, +serjeant3939,C[n+]1cccc(C(=O)NO)c1.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-3-6(5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,6.41,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 3-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,3-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, +serjeant3939,C[n+]1cccc(C(=O)NO)c1.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-3-6(5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,6.5,not_stated,C=0.04,E3bg,Uncertain,H2,,,"1-Methylpyridinium iodide, 3-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,3-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, +serjeant3940,C[n+]1ccc(C(=O)NO)cc1.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-6(3-5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,5.95,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"1-Methylpyridinium iodide, 4-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,4-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, +serjeant3940,C[n+]1ccc(C(=O)NO)cc1.[I-],"InChI=1S/C7H8N2O2.HI/c1-9-4-2-6(3-5-9)7(10)8-11;/h2-5H,1H3,(H-,8,10,11);1H",pKa1,6.3,,C=0.04,E3bg,Uncertain,H2,,,"1-Methylpyridinium iodide, 4-(N-hydroxycarbamoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,4-Pyridinecarbohydroxamic acid 1-methiodide,serjeant,,A,, +serjeant3941,COc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C7H9NO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3,(H2,8,9,10)",pKa1,10.22,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W33,,,"benzenesulfonamide, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3942,O=S(=O)(O)CCc1ccccn1,"InChI=1S/C7H9NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,5H,4,6H2,(H,9,10,11)",pKa1,5.14,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,B15,,,2-(2-pyridyl)- Ethanesulfonic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3943b,CCOC(=O)/C=C1/NC(=O)CS1,"InChI=1S/C7H9NO3S/c1-2-11-7(10)3-6-8-5(9)4-12-6/h3H,2,4H2,1H3,(H,8,9)/b6-3-",pKa1,8.02,not_stated,I=0.01,O5,Uncertain,T14,,,Ethyl 2-(4-oxothiazolidin-2-ylidene)acetate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3944,Cc1cccc(C(O)S(=O)(=O)O)n1,"InChI=1S/C7H9NO4S/c1-5-3-2-4-6(8-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)",pKa1,4.83,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, α-hydroxy-α-(6-methyl-2-pyridyl)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3944,Cc1cccc(C(O)S(=O)(=O)O)n1,"InChI=1S/C7H9NO4S/c1-5-3-2-4-6(8-5)7(9)13(10,11)12/h2-4,7,9H,1H3,(H,10,11,12)",pKa2,9.88,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B15,,,"methanesulfonic acid, α-hydroxy-α-(6-methyl-2-pyridyl)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3945,CCCc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,7.76,25,Mixed constant,E3d,Uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3945,CCCc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,7.48,35,Mixed constant,E3d,Very uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3945,CCCc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,7.17,45,Mixed constant,E3d,Very uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3945,CCCc1cc(=O)[nH]c(=S)[nH]1,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",pKa1,7.8,25,"C=0.0001, mixed constant",O5,Uncertain,G2,,,"2,3-dihydro-6-propyl-2-thioxo-Pyrimidin-4(1H)-one","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3946,COP(=O)(O)c1ccc(N)cc1,"InChI=1S/C7H10NO3P/c1-11-12(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3,(H,9,10)",pKa1,3.8,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Methyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3949,NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)",pKa1,1.6,25,"I=0.1(KCl), mixed constant",E3bg,Uncertain,D71,,,1-amino-1-phenyl- Methylenediphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3949,NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)",pKa2,5.29,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,D71,,,1-amino-1-phenyl- Methylenediphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant3949,NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)",pKa3,8.17,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,D71,,,1-amino-1-phenyl- Methylenediphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant3949,NC(c1ccccc1)(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C7H11NO6P2/c8-7(15(9,10)11,16(12,13)14)6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)(H2,12,13,14)",pKa4(NH+),10.29,25,"I=0.1(KCl), mixed constant",E3bg,Uncertain,D71,,,1-amino-1-phenyl- Methylenediphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant3951,CSCCC(NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)",pKaH1,3.16,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"5-Thiahexanoic acid, 2-(aminoacetylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",5,Glycyl-DL-methionine,serjeant,,AH,, +serjeant3951,CSCCC(NC(=O)CN)C(=O)O,"InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)",pKa1,8.51,25,I=0.1(NaClO4),E3bg,Approximate,S139,,,"5-Thiahexanoic acid, 2-(aminoacetylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",5,Glycyl-DL-methionine,serjeant,,A,, +serjeant3953,C[N+](C)(C)CCCC(=O)O.[Cl-],"InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H",pKa1,4.02,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 4-trimethylammonio-, chloride-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant3954,C[N+](C)(C)CC(O)CC(=O)O.[Cl-],"InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H",pKa1,3.8,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 3-hydroxy-4-trimethylammonio-, chloride-",['manual_inconsistent'],1,Carnitine hydrochloride,serjeant,,A,, +serjeant3955,C[N+](C)(C)CCCC(=O)NO.[Br-],"InChI=1S/C7H16N2O2.BrH/c1-9(2,3)6-4-5-7(10)8-11;/h4-6H2,1-3H3,(H-,8,10,11);1H",pKa1,8.6,25,"C=0.02, I=0.1 (KCl), mixed constant",E3bg,Uncertain,M66,,,"butanohydroxamic acid, 4-trimethylammonio-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25(?), +serjeant3956,F[B-](F)(F)F.N#[N+]c1ccccc1C(=O)O,"InChI=1S/C7H4N2O2.BF4/c8-9-6-4-2-1-3-5(6)7(10)11;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,1.47,0,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 2-carboxy-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3957,F[B-](F)(F)F.N#[N+]c1cccc(C(=O)O)c1,"InChI=1S/C7H4N2O2.BF4/c8-9-6-3-1-2-5(4-6)7(10)11;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,2.55,0,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 3-carboxy-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3958,F[B-](F)(F)F.N#[N+]c1ccc(C(=O)O)cc1,"InChI=1S/C7H4N2O2.BF4/c8-9-6-3-1-5(2-4-6)7(10)11;2-1(3,4)5/h1-4H;/q;-1/p+1",pKa1,2.41,0,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 4-carboxy-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)",pKa1,1.37,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)",pKa2,2.1,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)",pKa3,3.73,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3959,O=C(O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C8H4O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h(H,9,10)(H,11,12)(H,13,14)(H,15,16)",pKa4,7.7,not_stated,Mixed constants,E3bg,Uncertain,C69,,,Furantetracarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3960,O=Cc1ccccc1C=O,InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H,pKa1,13,25,"C=0.0001, pK of hydrated species","O7, R4",Approximate,B111,,,"1,2-Benzenedicarbaldehyde","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant3961,Oc1cccc2occc12,"InChI=1S/C8H6O2/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H",pKa1,9.06,20,2% ethanol,O5,Approximate,D32,,,Benzo[b]furan-4-ol,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol +serjeant3962,O=Cc1cccc(C(=O)O)c1,"InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)",pKa1,3.84,25,,E3bg,Approximate,H58,,,"benzoic acid, 3-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3963,O=Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)",pKa1,3.77,25,,E3bg,Approximate,H58,,,"benzoic acid, 4-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3963,O=Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)",pKa1,3.75,25,,C2,Approximate,H58,,,"benzoic acid, 4-formyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3964,O=C(O)c1cccccc1=O,"InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(7)8(10)11/h1-5H,(H,10,11)",pKa1,3.73,25,C=0.001,E3bg,Approximate,T5,,,"cycloheptatriene-1-carboxylic acid, 7-oxo-1,3,5-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,2.97,35,I=0.03,"E3bg, R3d",Approximate,N7,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, +serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,5.43,35,I=0.03,"E3bg, R3d",Approximate,N7,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, +serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,2.76,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, +serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.92,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, +serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,2.63,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, +serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.73,25,"I=1.0(KNO3), concentration constants",E3bg,Approximate,R5,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, +serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3.05,25,I=3.0(NaClO4),E3bg,Uncertain,P5,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, +serjeant3965,O=C(O)c1ccccc1C(=O)O,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.89,25,I=3.0(NaClO4),E3bg,Uncertain,P5,, Values for pK1 in mixed solvents given in D44,"1,2-Benzenedicarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Phthalic acid,serjeant,,A,, +serjeant3966,O=C(O)c1cccc(C(=O)O)c1,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3.7,25,"C=0.00016, I=0.014",O5,Approximate,A66,,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3966,O=C(O)c1cccc(C(=O)O)c1,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.6,25,"C=0.00016, I=0.014",O5,Approximate,A66,,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3966,O=C(O)c1cccc(C(=O)O)c1,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3,20,C=0.005,E3bg,Uncertain,D44,Values in mixed solvents are also given,,"1,3-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3967,O=C(O)c1ccc(C(=O)O)cc1,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,4.34,20,"I=0.1 (KCl), mixed constant",E3bg,Approximate,W32,,,"1,4-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3967,O=C(O)c1ccc(C(=O)O)cc1,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3.5,20,C=0.005,E3bg,Uncertain,D44,,,"1,4-Benzenedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3968,O=C(O)c1ccc2c(c1)OCO2,"InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)",pKa1,4.5,25,"C=0.003, 5%(v/v) ethanol",E3bg,Uncertain,B190,,,"benzoic acid, 3,4-methylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,5%(v/v) ethanol +serjeant3969,O=C(O)c1ccccc(O)c1=O,"InChI=1S/C8H6O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa1,3.2,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3969,O=C(O)c1ccccc(O)c1=O,"InChI=1S/C8H6O4/c9-6-4-2-1-3-5(7(6)10)8(11)12/h1-4H,(H,9,10)(H,11,12)",pKa2,7.98,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3970,O=C(O)c1ccc(O)c(=O)cc1,"InChI=1S/C8H6O4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)(H,11,12)",pKa1,4.05,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-5-oxo-1,3,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3970,O=C(O)c1ccc(O)c(=O)cc1,"InChI=1S/C8H6O4/c9-6-3-1-5(8(11)12)2-4-7(6)10/h1-4H,(H,9,10)(H,11,12)",pKa2,6.41,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-5-oxo-1,3,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3971,O=C(O)c1cccc(O)c(=O)c1,"InChI=1S/C8H6O4/c9-6-3-1-2-5(8(11)12)4-7(6)10/h1-4H,(H,9,10)(H,11,12)",pKa1,3.42,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-3-oxo-1,4,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3971,O=C(O)c1cccc(O)c(=O)c1,"InChI=1S/C8H6O4/c9-6-3-1-2-5(8(11)12)4-7(6)10/h1-4H,(H,9,10)(H,11,12)",pKa2,7.03,25,C=0.001,E3bg,Approximate,T5,,,"4-hydroxy-3-oxo-1,4,6- Cycloheptatriene-1-carboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3972,c1ccc2[nH]ccc2c1,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",pKa1(NH),16.97,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,Indole,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH +serjeant3973,CC(=O)c1ccccc1,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",pKa1,19.2,,,KIN,Uncertain,B47,,,Acetophenone,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3974,Cc1cccc(C=O)c1,"InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3",pKa1,15,25,"C=0.0001, pK of hydrate","O7,R4",Uncertain,B111,,,"benzaldehyde, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3975,Cc1ccc(C=O)cc1,"InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3",pKa1,15.39,25,"C=0.0001, pK of hydrate","O7,R4",Uncertain,B111,,,"benzaldehyde, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.307,25,m=0.005-0.02,"E1cg, R4",Reliable,K30,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.305,25,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.311,25,Equation given for variation of pK with temperature,"C2, R1a/b",Approximate,F18,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.2,31,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,R11,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.33,25,I<0.07,O3,Approximate,B51,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.79,25,Based on pK=5.28 for acetic acid in D2O,O3,Approximate,B51,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.287,15,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.329,35,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.374,50,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.407,60,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.462,75,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.529,90,Equation given for variation of pK with temperature,"C2, R1e",Reliable,S89,Thermodynamic quantities are derived from the results, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,4.095,25,"Equation given for variation of pK with temperature +P=1000 (bar)","C2, R1a/b",Approximate,F18,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.917,25,"Equation given for variation of pK with temperature +P=2000 (bar)","C2, R1a/b",Approximate,F18,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, +serjeant3976,O=C(O)Cc1ccccc1,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.762,25,"Equation given for variation of pK with temperature +P=3000 (bar)","C2, R1a/b",Approximate,F18,, Other values in H49 and S88,"acetic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, +serjeant3977,O=C(CO)c1ccccc1,"InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2",pKa1,10.22,25,"I=0.1-0.15(NaClO4), mixed constant",E3bg,Approximate,F25,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3977,O=C(CO)c1ccccc1,"InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2",pKa1,10.26,25,C=0.0002,O5,Approximate,M19,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3977,O=C(CO)c1ccccc1,"InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2",pKa1,10.07,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3977,O=C(CO)c1ccccc1,"InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2",pKa1,10.06,20,"I=0.1-0.15(NaClO4), mixed constant",O5,Approximate,P30,,,"acetophenone, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3978,CC(=O)c1cccc(O)c1,"InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3",pKa1,9.25,25,"C=0.0003, I=0.01",O5,Approximate,E23,,,"acetophenone, 3-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3979,CC(=O)c1ccc(O)cc1,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",pKa1,8.05,25,"C=0.0003, I=0.01",O5,Approximate,E23,,,"acetophenone, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3979,CC(=O)c1ccc(O)cc1,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",pKa1,8.01,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"acetophenone, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3979,CC(=O)c1ccc(O)cc1,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",pKa1,7.87,25,"C=0.0002, I=0.1, mixed constant",O5,Approximate,M19,,,"acetophenone, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3980,COc1cccc(C=O)c1,"InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3",pKa1,14.61,25,"C=0.001, 1% ethanol, pK of hydrate","O7, R4",Uncertain,B111,,,"benzaldehyde, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3981,COc1ccc(C=O)cc1,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",pKa1,15.96,25,"C=0.0001, 1% ethanol, pK of hydrate","O7, R4",Uncertain,B111,,,"benzaldehyde, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.98,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.93,25,I=0.008,E3bg,Approximate,L76,,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.898,25,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.868,15,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.876,20,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.907,30,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.912,35,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3982,Cc1ccccc1C(=O)O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.931,40,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.254,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.274,25,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.29,25,I=0.008,E3bg,Approximate,L76,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.29,20,C=0.001 in 1% ethanol,E3bg,Approximate,P26,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.303,15,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.286,20,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.255,30,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.24,35,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3983,Cc1cccc(C(=O)O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.238,40,Thermodynamic values are derived from the results,O5,Approximate,W38,, Other values in P24 and P27,"benzoic acid, 3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.373,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.367,25,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.41,25,I=0.01,E3bg,Approximate,L76,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.4,20,"C=0.001, 1% ethanol",E3bg,Approximate,P25,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.37,,Conditions not stated,O5,Uncertain,S62,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.389,15,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.377,20,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.347,30,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.333,35,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3984,Cc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.325,40,Value calculated from thermodynamic data given in the reference,O5,Approximate,W38,,,"benzoic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3985,Cc1ccccc(=O)c1O,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(9)8(6)10/h2-5H,1H3,(H,9,10)",pKa1,7.92,25,,E3bg,Uncertain,Y15,,,"cycloheptatrien-1-one, 2-hydroxy-3-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3986,Cc1cccc(=O)c(O)c1,"InChI=1S/C8H8O2/c1-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)",pKa1,7.26,25,,E3bg,Uncertain,Y15,,,"cycloheptatrien-1-one, 2-hydroxy-4-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3987,Cc1ccc(O)c(=O)cc1,"InChI=1S/C8H8O2/c1-6-2-4-7(9)8(10)5-3-6/h2-5H,1H3,(H,9,10)",pKa1,7.32,25,,E3bg,Uncertain,Y15,,,"cycloheptatrien-1-one, 2-hydroxy-5-methyl-2,4,6-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa1,3.19,25,I=0.1(KNO3),E3bg,Approximate,P80,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa1,3.14,25,"I=1.0(KNO3), concentration constant",E3bg,Approximate,P80,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa1,2.91,20,"I=1.0(KNO3), concentration constant",ROT,Uncertain,C84,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa2,16.39,20,"I=1.0(KNO3), concentration constant",ROT,Uncertain,C84,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3988,O=C(O)C(O)c1ccccc1,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa2,15.1,,Conditions not stated,O5,Uncertain,B43,,,"acetic acid, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.11,20,I=0.005,E3bg,Approximate,P60,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.12,20,I=0.001,O5,Approximate,P60,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.16,25,I=0.001,E3ag,Approximate,H48,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.182,25,C=0.01,E3bg,Approximate,P12,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,2.93,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,S133,,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3989,O=C(O)COc1ccccc1,"InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,2.96,31,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,R11,Values in mixed solvents are also given,"n H48, P12 and P60","acetic acid, phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKa1,9,25,By extrapolation from values in ethanol/water mixtures for I=0.002-0.20,E3bg,Uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKa2,13.4,25,By extrapolation from values in ethanol/water mixtures for I=0.002-0.20,E3bg,Very uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKa1,8.96,25,Activity corrections based on potentiometric studies in ethanol/water,O5,Uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol/water +serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKa2,13.4,25,Activity corrections based on potentiometric studies in ethanol/water,O7,Very uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), ethanol/water +serjeant3990,CC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O3/c1-5(9)6-3-2-4-7(10)8(6)11/h2-4,10-11H,1H3",pKaH1(CO),-6.96,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,A77,,,"acetophenone, 2,3-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,,H2SO4 +serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa1,7.42,25,By extrapolation from values in ethanol/water for I=0.002-0.20,E3bg,Uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa2,12,25,By extrapolation from values in ethanol/water for I=0.002-0.20,E3bg,Very uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa1,7.43,25,Activity corrections based on potentiometric studies in ethanol/water,O5,Very uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol/water +serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa2,12.4,25,Activity corrections based on potentiometric studies in ethanol/water,O7,Very uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), ethanol/water +serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKaH1,-5.11,25,"In aq. H2SO4 solutions, Ho scale",O6,Very uncertain,A77,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,,H2SO4 +serjeant3991,CC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3",pKa1,7.1,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"acetophenone, 2,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,1-4% ethanol +serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa1,7.94,25,By extrapolation from values in ethanol/water mixtures for I=0.002-0.20,E3bg,Uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa2,12.35,25,By extrapolation from values in ethanol/water mixtures for I=0.002-0.20,E3bg,Very uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa1,8,25,Activity corrections based on potentiometric studies in ethanol/water,O5,Uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol/water +serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa2,12.7,25,Activity corrections based on potentiometric studies in ethanol/water,O7,Very uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), ethanol/water +serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKaH1,-5.35,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,A77,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,,H2SO4 +serjeant3993,CC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3",pKa1,8,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"acetophenone, 2,6-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,1-4% ethanol +serjeant3994,COc1cc(C=O)ccc1O,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",pKa1,7.54,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillin,serjeant,,A,, +serjeant3994,COc1cc(C=O)ccc1O,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",pKa1,7.4,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillin,serjeant,,A,, +serjeant3994,COc1cc(C=O)ccc1O,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",pKa1,7.27,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillin,serjeant,,A,, +serjeant3994,COc1cc(C=O)ccc1O,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",pKa1,7.18,55,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"benzaldehyde, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillin,serjeant,,A,, +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.95,25,C=0.001,O5,Approximate,E25,," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa2,14.6,25,C=0.001,O5,Uncertain,E25,," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.1,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa2,13.85,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.014,25,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.82,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.026,20,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.005,30,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.998,35,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.994,40,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3995,Cc1cccc(C(=O)O)c1O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.993,50,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results," Other values in D56, P24 and P27 + - Other values in D56 P24 and P27","benzoic acid, 2-hydroxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.4,25,"I=0.1(KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa2,13.45,25,"I=0.1(KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.172,25,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.29,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.11,25,"C=0.00018, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,2.97,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.161,30,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.153,35,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.147,40,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3996,Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.144,45,"I=0.1(KCl), concentration constants","O5, R4",Approximate,G11,Thermodynamic quantities are derived from the results,,"benzoic acid, 2-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.15,25,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa2,13.35,25,"I=0.1 (KCl), concentration constants",O5,Uncertain,A1,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.03,25,"C=0.00025, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.9,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3997,Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.14,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-hydroxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3998,Cc1cccc(O)c1C(=O)O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.32,25,C=0.0001-0.001,C1,Approximate,B123,,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3998,Cc1cccc(O)c1C(=O)O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.53,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant3998,Cc1cccc(O)c1C(=O)O,"InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.16,25,"I=0.1(NaClO4), mixed constant",E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant3999,Cc1c(O)cccc1C(=O)O,"InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)",pKa1,3.83,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4000,Cc1ccc(C(=O)O)cc1O,"InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.32,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-hydroxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4001,Cc1ccc(O)cc1C(=O)O,"InChI=1S/C8H8O3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,3.92,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4002,Cc1cc(O)ccc1C(=O)O,"InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,4.71,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4003,Cc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.68,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-hydroxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4004,COc1ccccc1C(=O)O,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.9,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,Y12,,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4004,COc1ccccc1C(=O)O,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.13,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.095,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.086,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.995,25,"Value calculated from thermodynamic data given in the reference +P=500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, +serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.911,25,"Value calculated from thermodynamic data given in the reference +P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, +serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.834,25,"Value calculated from thermodynamic data given in the reference +P=1500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, +serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.759,25,"Value calculated from thermodynamic data given in the reference +P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, +serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.691,25,"Value calculated from thermodynamic data given in the reference +P=2500 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, +serjeant4005,COc1cccc(C(=O)O)c1,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,3.625,25,"Value calculated from thermodynamic data given in the reference +P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"benzoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, +serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.496,25,Value calculated from thermodynamic data given in the reference,O5a,Reliable,B91,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.511,25,Value calculated from thermodynamic data given in the reference,"C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.411,25,"Value calculated from thermodynamic data given in the reference +P=500 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,500 (bar),A,, +serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.32,25,"Value calculated from thermodynamic data given in the reference +P=1000 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1000 (bar),A,, +serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.237,25,"Value calculated from thermodynamic data given in the reference +P=1500 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,1500 (bar),A,, +serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.156,25,"Value calculated from thermodynamic data given in the reference +P=2000 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2000 (bar),A,, +serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.083,25,"Value calculated from thermodynamic data given in the reference +P=2500 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,2500 (bar),A,, +serjeant4006,COc1ccc(C(=O)O)cc1,"InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)",pKa1,4.013,25,"Value calculated from thermodynamic data given in the reference +P=3000 (bar)","C2, R1a/b",,F18,,,"benzoic acid, 4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,3000 (bar),A,, +serjeant4007,COc1ccccc(=O)c1O,"InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(9)8(7)10/h2-5H,1H3,(H,9,10)",pKa1,8,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-methoxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4008,COc1cccc(=O)c(O)c1,"InChI=1S/C8H8O3/c1-11-6-3-2-4-7(9)8(10)5-6/h2-5H,1H3,(H,9,10)",pKa1,7.24,25,,E3bg,Uncertain,Y16,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4009,COc1ccc(O)c(=O)cc1,"InChI=1S/C8H8O3/c1-11-6-2-4-7(9)8(10)5-3-6/h2-5H,1H3,(H,9,10)",pKa1,7.75,25,,E3bg,Uncertain,Y16,,,"2-hydroxy-5-methoxy-2,4,6-Cycloheptatrien-1-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4010,COC(=O)c1ccccc1O,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",pKa1,9.87,20,"I=0.1-0.15(NaClO4), mixed constant",O5,Approximate,P30,,,Methyl 2-hydroxybenzoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Methyl salicylate,serjeant,,A,, +serjeant4010,COC(=O)c1ccccc1O,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",pKa1,10.19,25,"I=1.0(NaClO4), mixed constant",O5,Uncertain,A11,,,Methyl 2-hydroxybenzoate,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Methyl salicylate,serjeant,,A,, +serjeant4011,O=C(O)Cc1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",pKa1,4.25,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4011,O=C(O)Cc1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",pKa2,9.44,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4011,O=C(O)Cc1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",pKa3,12,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,A80,,,"acetic acid, 2-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,30 (assumed), +serjeant4012,O=C(O)COc1ccccc1O,"InChI=1S/C8H8O4/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)",pKa1,3.02,25,C=0.01,E3bg,Approximate,B114,,,"acetic acid, 2-(2-hydroxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4013,COc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)",pKa1,3.31,25,"C=0.00014, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4014,COc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)",pKa1,2.94,25,"C=0.0002, I=0.01",O5,Approximate,D56,,,"benzoic acid, 2-hydroxy-5-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4015,COc1ccc(C(=O)O)cc1O,"InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.47,25,,O5,Approximate,N35,,,"benzoic acid, 3-hydroxy-4-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isovanillic acid,serjeant,,A,, +serjeant4015,COc1ccc(C(=O)O)cc1O,"InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa2,10.1,25,,O5,Approximate,N35,,,"benzoic acid, 3-hydroxy-4-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isovanillic acid,serjeant,,A,, +serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.51,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, +serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa2,9.39,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, +serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.47,25,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, +serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.43,30,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, +serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.39,40,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, +serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.44,50,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, +serjeant4016,COc1cc(C(=O)O)ccc1O,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",pKa1,4.48,60,,E3bg,Approximate,C35,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-hydroxy-3-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Vanillic acid,serjeant,,A,, +serjeant4017,O=C(O)C1=C(C(=O)O)CC=CC1,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)",pKa1,3.64,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4017,O=C(O)C1=C(C(=O)O)CC=CC1,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2H,3-4H2,(H,9,10)(H,11,12)",pKa2,4.9,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4018,O=C(O)C1=CC=CCC1C(=O)O,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3,6H,4H2,(H,9,10)(H,11,12)",pKa1,4.08,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"2,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4018,O=C(O)C1=CC=CCC1C(=O)O,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-3,6H,4H2,(H,9,10)(H,11,12)",pKa2,5.02,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"2,4-Cyclohexadiene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4019,O=C(O)C1=CCC=CC1C(=O)O,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3-5H,2H2,(H,9,10)(H,11,12)",pKa1,4.06,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,5-Cyclohexadiene-1, 2-dicarboxylic acid-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4019,O=C(O)C1=CCC=CC1C(=O)O,"InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3-5H,2H2,(H,9,10)(H,11,12)",pKa2,5.03,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1,5-Cyclohexadiene-1, 2-dicarboxylic acid-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4020,COC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3",pKa1,9.1,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,3-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4020,COC(=O)c1cccc(O)c1O,"InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3",pKa2,12.94,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,3-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4021,COC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3",pKa1,8.02,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4021,COC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3",pKa2,11.73,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4021,COC(=O)c1ccc(O)cc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3",pKa1,7.9,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"Methyl 2,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1-4% ethanol +serjeant4022,COC(=O)c1cc(O)ccc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3",pKa1,9.63,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4022,COC(=O)c1cc(O)ccc1O,"InChI=1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3",pKa2,12.02,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 2,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4023,COC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3",pKa1,8.96,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4023,COC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3",pKa2,11.56,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4023,COC(=O)c1c(O)cccc1O,"InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3",pKa1,8.7,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"Methyl 2,6-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1-4% ethanol +serjeant4024,COC(=O)c1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3",pKa1,8.18,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4024,COC(=O)c1ccc(O)c(O)c1,"InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3",pKa2,13.04,20,"I=0.1, mixed constants(?)",E3bg,Uncertain,S128,,,"Methyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4025,COC(=O)c1cc(O)cc(O)c1,"InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3",pKa1,8.71,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 3,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4025,COC(=O)c1cc(O)cc(O)c1,"InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3",pKa2,10.66,20,"I=0.1, mixed constants (?)",E3bg,Uncertain,S128,,,"Methyl 3,5-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4026,Cc1cc(=O)c(C(=O)O)c(C)o1,"InChI=1S/C8H8O4/c1-4-3-6(9)7(8(10)11)5(2)12-4/h3H,1-2H3,(H,10,11)",pKa1,3.36,25,,C1,Approximate,S10,,,"4H-Pyran-3-carboxylic acid, 2,6-dimethyl-4-oxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4027,CC(=O)c1c(O)cc(C)oc1=O,"InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3",pKa1,5.53,20,C=0.001-0.0025,E3bg,Approximate,A37,,,"2H-Pyran-2-one, 3-acetyl-4-hydroxy-6-methyl-",['manual_inconsistent'],1,Dehydroacetic acid,serjeant,,A,, +serjeant4027,CC(=O)c1c(O)cc(C)oc1=O,"InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3",pKa1,5.12,25,"I=0.15, mixed constant",,,A1a,,,"2H-Pyran-2-one, 3-acetyl-4-hydroxy-6-methyl-",['manual_inconsistent'],1,Dehydroacetic acid,serjeant,,A,, +serjeant4028,CCOC(=O)c1cc(=O)c(O)co1,"InChI=1S/C8H8O5/c1-2-12-8(11)7-3-5(9)6(10)4-13-7/h3-4,10H,2H2,1H3",pKa1,6.8,25,Mixed constant,E3bg,Uncertain,E9,,,Ethyl 5-hydroxy-4-oxo-4H-pyran-2-carboxylate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,4H-Pyran-2-carboxylic acid ethyl ester 5-hydroxy-4-oxo,serjeant,,A,room temp, +serjeant4029,COC(=O)c1cc(O)c(O)c(O)c1,"InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3",pKa1,7.88,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"Methyl 3,4,5-trihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4030,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKa1,13.18,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH +serjeant4030,Cc1nc2ccccc2[nH]1,"InChI=1S/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)",pKa1,13.18,25,C=0.001,O7,Uncertain,T21,,,"benzimidazole, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4031,CCc1ccccc1O,"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",pKa1,10.2,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4031,CCc1ccccc1O,"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",pKa1,10.47,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol +serjeant4031,CCc1ccccc1O,"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",pKa1,10.27,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4031,CCc1ccccc1O,"InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3",pK(excited),4.5,,"pK of electronically, excited singlet state calculated, assuming pK=9.9 in ground state",FLU/05,Very uncertain,B25,,,"phenol, 2-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.069,25,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.17,20,2% ethanol,O5,Approximate,D29,,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.07,25,2% ethanol,O5,Approximate,W11,,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pK(excited),4.5,,"pK of electronically, excited singlet state calculated, assuming pK=9.9 in ground state",FLU/05,Very uncertain,B25,,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.374,5,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.289,10,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.21,15,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.137,20,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,10.006,30,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,9.949,35,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,9.895,40,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,9.846,45,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4032,CCc1cccc(O)c1,"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3",pKa1,9.802,50,m=0.00018,O5a,Reliable,B97,Thermodynamic quantities are derived from the results,,"phenol, 3-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4033,CCc1ccc(O)cc1,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",pKa1,10.21,25,"pK of electronically, excited singlet state calculated, assuming pK=10.0 in ground state",O5,Approximate,W11,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4033,CCc1ccc(O)cc1,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",pKa1,10.38,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol +serjeant4033,CCc1ccc(O)cc1,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",pKa1,10.18,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4033,CCc1ccc(O)cc1,"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3",pK(excited),4.3,,"pK of electronically, excited singlet state calculated, assuming pK=10.0 in ground state",FLU/05,Uncertain,B25,,,"phenol, 4-ethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.544,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.54,25,C=0.00017,O5,Approximate,H32,,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.57,20,C=0.00017,O5,,R22,,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.863,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.772,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.693,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.613,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.477,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4034,Cc1cccc(O)c1C,"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3",pKa1,10.376,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.595,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.6,25,C=0.00018,O5,Approximate,H32,,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.63,20,C=0.00018,O5,,R22,,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.916,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.824,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.748,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.668,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.529,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4035,Cc1ccc(O)c(C)c1,"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3",pKa1,10.424,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.41,25,C=0.00016,O5,Approximate,H32,,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.404,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.46,20,C=0.00004,O5,,R22,,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.712,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.623,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.549,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.472,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.335,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4036,Cc1ccc(C)c(O)c1,"InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3",pKa1,10.235,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.65,20,C=0.005-0.01,E3bg,Approximate,D31,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.615,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.63,25,C=0.00016,O5,Approximate,H32,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.59,25,C=0.0064,E3bg,Approximate,F16,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.66,20,C=0.0064,O5,,R22,,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.92,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.835,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.757,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.684,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.549,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4037,Cc1cccc(C)c1O,"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3",pKa1,10.456,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.36,25,C=0.00015,O5,Approximate,H32,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.356,25,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.43,20,C=4E-05,O5,,R22,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.656,5,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.569,10,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.498,15,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.422,20,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.291,30,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4038,Cc1ccc(O)cc1C,"InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3",pKa1,10.197,38,C=4E-05,O1,Approximate,C40,,,"phenol, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.19,25,C=0.00017,O5,Approximate,H32,,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.203,25,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.23,20,C=0.00004,O5,,R22,,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.5,5,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.416,10,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.343,15,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.27,20,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.14,30,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4039,Cc1cc(C)cc(O)c1,"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3",pKa1,10.044,38,C=0.00004,O1,Approximate,C40,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4040,OCCOc1ccccc1,"InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2",pKa1,15.1,25,,KIN,Uncertain,M126,,,"ethanol, 2-phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.109,25,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.447,5,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.355,10,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.269,15,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.186,20,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,10.034,30,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,9.964,35,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,9.898,40,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,9.834,45,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4041,CCOc1ccccc1O,"InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3",pKa1,9.775,50,m=0.00017,O5a,Reliable,B94,Thermodynamic quantities are derived from the results,,"phenol, 2-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.655,25,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.54,25,m=0.00025,O5,Approximate,W11,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.953,5,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.868,10,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.791,15,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.72,20,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.595,30,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.54,35,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.491,40,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.446,45,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.406,50,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.369,55,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4042,CCOc1cccc(O)c1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3",pKa1,9.337,60,m=0.00025,O5a,Reliable,B92,,,"phenol, 3-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4043,CCOc1ccc(O)cc1,"InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3",pKa1,10.13,25,,O5,Approximate,W11,,,"phenol, 4-ethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4044,COc1c(C)cccc1O,"InChI=1S/C8H10O2/c1-6-4-3-5-7(9)8(6)10-2/h3-5,9H,1-2H3",pKa1,9.74,20,"I=0.1, mixed constant (?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4045,COc1cc(C)ccc1O,"InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3",pKa1,10.28,25,"I=0.1, mixed constant(?)","O5a, R4",Approximate,L49,,,"phenol, 2-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4045,COc1cc(C)ccc1O,"InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3",pKa1,10.21,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4046,COc1ccc(C)cc1O,"InChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3",pKa1,9.93,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4047,COc1cccc(C)c1O,"InChI=1S/C8H10O2/c1-6-4-3-5-7(10-2)8(6)9/h3-5,9H,1-2H3",pKa1,10.36,25,I=0.015,E3bg,Approximate,L48,,,"phenol, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4047,COc1cccc(C)c1O,"InChI=1S/C8H10O2/c1-6-4-3-5-7(10-2)8(6)9/h3-5,9H,1-2H3",pKa1,10.21,20,"I=0.1, mixed constant",E3bg,Uncertain,S128,,,"phenol, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4048,COc1ccc(C)c(O)c1,"InChI=1S/C8H10O2/c1-6-3-4-7(10-2)5-8(6)9/h3-5,9H,1-2H3",pKa1,9.38,20,"I=0.1, mixed constant (?)",E3bg,Uncertain,S128,,,"phenol, 5-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4049,COc1ccc(O)c(C)c1,"InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3",pKa1,10.31,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4049,COc1ccc(O)c(C)c1,"InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3",pKa1,10.21,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4049,COc1ccc(O)c(C)c1,"InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3",pKa1,10.12,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4049,COc1ccc(O)c(C)c1,"InChI=1S/C8H10O2/c1-6-5-7(10-2)3-4-8(6)9/h3-5,9H,1-2H3",pKa1,10.21,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4050,COc1ccc(O)cc1C,"InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3",pKa1,10.43,10,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4050,COc1ccc(O)cc1C,"InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3",pKa1,10.31,20,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4050,COc1ccc(O)cc1C,"InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3",pKa1,10.18,30,I=0.1 (KCl),O5,Approximate,S111,Thermodynamic quantities are derived from the results,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4050,COc1ccc(O)cc1C,"InChI=1S/C8H10O2/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3",pKa1,10.31,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,"phenol, 4-methoxy-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4051,O=C(O)C12C3CCCC1C32,"InChI=1S/C8H10O2/c9-7(10)8-4-2-1-3-5(8)6(4)8/h4-6H,1-3H2,(H,9,10)",pKa1,4.6,,Conditions not stated,O5,Uncertain,C66,,,"Tricyclo[3.1.1.0(6,7)]heptane-6-carboxylic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4052,CC1(C)C(=O)CC(=O)CC1=O,"InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4H2,1-2H3",pKa1,4.2,25,,E3bh,Approximate,S47,,,"1,3,5-Cyclohexanetrione, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4052,CC1(C)C(=O)CC(=O)CC1=O,"InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4H2,1-2H3",pKa2,9.73,25,,E3bh,Approximate,S47,,,"1,3,5-Cyclohexanetrione, 2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.69,25,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.75,20,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.63,30,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.57,35,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.52,40,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.46,45,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.41,50,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.36,55,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4053,OCc1ccc(O)c(CO)c1,"InChI=1S/C8H10O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,9-11H,4-5H2",pKa1,9.31,60,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4-bis(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.345,25,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.517,10,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.458,15,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.402,20,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.292,30,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.237,35,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.185,40,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.136,45,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.086,50,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,9.038,55,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4054,COc1cc(O)cc(OC)c1,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",pKa1,8.988,60,"m=0.00032, I=0.02-0.06",O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4055,COc1cccc(CO)c1O,"InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3",pKa1,9.97,25,I=0.01,E3bg,Approximate,L48,,,"phenol, 2-hydroxymethyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4056,O=C(O)C1=C(C(=O)O)CCCC1,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa1,3.75,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4056,O=C(O)C1=C(C(=O)O)CCCC1,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa2,5.08,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4056,O=C(O)C1=C(C(=O)O)CCCC1,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa1,3.3,20,"C=0.001, mixed constants",E3bg,Uncertain,E1,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4056,O=C(O)C1=C(C(=O)O)CCCC1,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H2,(H,9,10)(H,11,12)",pKa2,6.2,20,"C=0.001, mixed constants",E3bg,Uncertain,E1,,,"1-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4057,O=C(O)C1=CCCCC1C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h3,6H,1-2,4H2,(H,9,10)(H,11,12)",pKa1,4.34,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,6-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4057,O=C(O)C1=CCCCC1C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h3,6H,1-2,4H2,(H,9,10)(H,11,12)",pKa2,5.31,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"1-Cyclohexene-1,6-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4058a,[C@@H]1([C@H](CC=CC1)C(=O)O)C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa1,3.75,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4058a,[C@@H]1([C@H](CC=CC1)C(=O)O)C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa2,6.77,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4058b,[C@@H]1([C@@H](CC=CC1)C(=O)O)C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa1,3.89,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4058b,[C@@H]1([C@@H](CC=CC1)C(=O)O)C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa2,5.82,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4058,O=C(O)C1CC=CCC1C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)",pKa1,4.17,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4058,O=C(O)C1CC=CCC1C(=O)O,"InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)",pKa2,5.8,20,"C=0.001, mixed constants",E3bg,Uncertain,M22,,,"4-Cyclohexene-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4059,COC(=O)C1=C(C(=O)O)CCC1,"InChI=1S/C8H10O4/c1-12-8(11)6-4-2-3-5(6)7(9)10/h2-4H2,1H3,(H,9,10)",pKa1,2.94,25,C=0.005-0.009,E3bg,Approximate,M11,,,"1-Cyclopentene-1-carboxylic acid, 2-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4061a,O=C(O)C1C2CCC(O2)C1C(=O)O,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",pKa1(exo cis),4.07,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4061a,O=C(O)C1C2CCC(O2)C1C(=O)O,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",pKa2(exo cis),6.32,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4061b,O=C(O)C1C2CCC(O2)C1C(=O)O,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",pKa1,3.46,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4061b,O=C(O)C1C2CCC(O2)C1C(=O)O,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",pKa2,5.13,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4062,Cc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4/c1-4-7-8(11-5(2)9-4)12-6(3)10-7/h1-3H3,(H,9,10,11,12)",pKaH1,4.49,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4062,Cc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4/c1-4-7-8(11-5(2)9-4)12-6(3)10-7/h1-3H3,(H,9,10,11,12)",pKa1,9.9,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4063,O=C(O)C12CCC(CC1)C2,"InChI=1S/C8H12O2/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H,9,10)",pKa1,4.89,25,C=0.01,E3d,Approximate,W27,,,Bicyclo[2.2.1]heptane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4063,O=C(O)C12CCC(CC1)C2,"InChI=1S/C8H12O2/c9-7(10)8-3-1-6(5-8)2-4-8/h6H,1-5H2,(H,9,10)",pKa1,4.876,25,C=0.01,E3bg,Approximate,W29,Values in mixed solvents are also given,,Bicyclo[2.2.1]heptane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4064,CC1(C)CC(=O)CC(=O)C1,"InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3",pKa1,5.27,25,,C,Approximate,B49,,,"1,3-Cyclohexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Dimedone,serjeant,,A,, +serjeant4064,CC1(C)CC(=O)CC(=O)C1,"InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3",pKa1,5.25,25,,E3bh,Approximate,S47,,,"1,3-Cyclohexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Dimedone,serjeant,,A,, +serjeant4065,CC(=O)C1CCCCC1=O,"InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3",pKa1,10.09,20,C=0.004,E3bg,Uncertain,S42,,,"cyclohexanone, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4066,CC(C)(C)CC#CC(=O)O,"InChI=1S/C8H12O2/c1-8(2,3)6-4-5-7(9)10/h6H2,1-3H3,(H,9,10)",pKa1,2.53,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2-Hexynoic acid, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4067,O=C(O)CCC1CCCC1=O,"InChI=1S/C8H12O3/c9-7-3-1-2-6(7)4-5-8(10)11/h6H,1-5H2,(H,10,11)",pKa1,4.71,20,C=0.001-0.002,E3bg,Approximate,I4,,,"propanoic acid, 3-(2-oxocyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4068,O=C(O)CCCC1CCOC1=O,"InChI=1S/C8H12O4/c9-7(10)3-1-2-6-4-5-12-8(6)11/h6H,1-5H2,(H,9,10)",pKa1,4.76,20,C=0.001-0.002,E3bg,Approximate,I4,,,"butanoic acid, 4-(2-oxo-3-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4069,CCC(C(=O)O)=C(CC)C(=O)O,"InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa1,3.3,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4069,CCC(C(=O)O)=C(CC)C(=O)O,"InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa2,6.2,20,pk1 was corrected for the acid-anhydride equilibrium,E3bg,Uncertain,E1,,,"butenedioic acid, diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4070a,CC1([C@H](C[C@H]1C(=O)O)C(=O)O)C,"InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+",pKa1,4.34,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Norpinic acid,serjeant,,A,25-30, +serjeant4070a,CC1([C@H](C[C@H]1C(=O)O)C(=O)O)C,"InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+",pKa2,5.51,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Norpinic acid,serjeant,,A,25-30, +serjeant4070b,CC1([C@H](C[C@@H]1C(=O)O)C(=O)O)C,"InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1",pKa1,4.44,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Norpinic acid,serjeant,,A,25-30 (assumed), +serjeant4070b,CC1([C@H](C[C@@H]1C(=O)O)C(=O)O)C,"InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m1/s1",pKa2,5.56,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclobutanedicarboxylic acid, 2,2-dimethyl-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Norpinic acid,serjeant,,A,25-30 (assumed), +serjeant4071a,[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa1,4.44,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4071a,[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa2,6.89,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4071b,[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa1,4.3,25,"C, 0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4071b,[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa2,6.06,25,"C, 0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4071a,[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa1,4.25,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4071a,[C@@H]1([C@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+",pKa2,6.74,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4071b,[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa1,4.1,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4071b,[C@@H]1([C@@H](CCCC1)C(=O)O)C(=O)O,"InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1",pKa2,5.96,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"1,2-Cyclohexanedicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4074,CCOC(=O)CC(=O)C(=O)OCC,"InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3",pKa1,7.49,,,E3d,,R51,,,Diethyl 2-oxobutanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4075,O=C(O)CCC(CCC(=O)O)C(=O)O,"InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa1,3.99,25,,E1e,Approximate,A78,,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4075,O=C(O)CCC(CCC(=O)O)C(=O)O,"InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa2,4.88,25,,E1e,Approximate,A78,,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4075,O=C(O)CCC(CCC(=O)O)C(=O)O,"InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)",pKa3,5.63,25,,E1e,Approximate,A78,,,"Pentane-1,3,5-tricarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4077,CC(=O)CC(=O)CC(C)C,"InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3",pKa1,8.95,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Heptanedione, 6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4078,CC(=O)C(C)C(=O)C(C)C,"InChI=1S/C8H14O2/c1-5(2)8(10)6(3)7(4)9/h5-6H,1-4H3",pKa1,11.8,20,C=0.002 C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Hexanedione, 3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,10,20,"C=0.00002, I=0.1(NaClO4)",O5,Approximate,K49,,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,9.94,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,10.11,15,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,10.01,25,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4079,CC(=O)CC(=O)C(C)(C)C,"InChI=1S/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3",pKa1,9.89,45,C=0.01,E3bg,Approximate,L3a,Thermodynamic quantities are derived from the results,,"2,4-Hexanedione, 5,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4080,CC(=O)C(C(C)=O)C(C)C,"InChI=1S/C8H14O2/c1-5(2)8(6(3)9)7(4)10/h5,8H,1-4H3",pKa1,12.85,20,C=0.01,E3bg/O5,Uncertain,R52,,,"2,4-Pentanedione, 3-isopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.21,25,,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.102,25,I=2.00,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,3.983,25,I=1.00,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,3.959,25,I=0.50,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,3.987,25,I=0.20,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.024,25,I=0.10,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.062,25,I=0.05,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.107,25,I=0.02,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4080a,O=C(O)C1(O)CCCCCC1,"InChI=1S/C8H14O3/c9-7(10)8(11)5-3-1-2-4-6-8/h11H,1-6H2,(H,9,10)",pKa1,4.133,25,I=0.01,E3ag,Approximate,P77,,,"cycloheptanecarboxylic acid, 1-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4081b,CO[C@@H]1CC[C@H](CC1)C(=O)O,"InChI=1S/C8H14O3/c1-11-7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-",pKa1,4.66,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4082,CCOC(=O)C(CC)C(C)=O,"InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3",pKa1,13,23,,E3bg,Uncertain,R53,,,Ethyl 2-ethyl-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4082,CCOC(=O)C(CC)C(C)=O,"InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3",pKa1,12.87,25.7,,O5,Uncertain,R53,,,Ethyl 2-ethyl-3-oxobutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4083,CCOC(=O)C(C)C(=O)CC,"InChI=1S/C8H14O3/c1-4-7(9)6(3)8(10)11-5-2/h6H,4-5H2,1-3H3",pKa1,13.06,25.7,,O5,Uncertain,R53,,,Ethyl 2-methyl-3-oxopentanoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,"InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa1,3.56,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,"InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa2,7.41,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,"InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa1,4.2,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant4084,CC(C)(C(=O)O)C(C)(C)C(=O)O,"InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa2,7.75,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant4085,O=C(O)CCCCCCC(=O)O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",pKa1,4.52,20,C=0.005,"E3bg,R3a",Approximate,D43,Values in mixed solvents are also given,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4085,O=C(O)CCCCCCC(=O)O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",pKa2,5.5,20,C=0.005,"E3bg,R3a",Uncertain,D43,Values in mixed solvents are also given,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant4085,O=C(O)CCCCCCC(=O)O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",pKa1,4.53,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4085,O=C(O)CCCCCCC(=O)O,"InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)",pKa2,5.52,25,I=0.1(KNO3),E3bg,Approximate,N32,,,Octanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4086,CC(C)C(CC(=O)O)CC(=O)O,"InChI=1S/C8H14O4/c1-5(2)6(3-7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa1,4.28,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4086,CC(C)C(CC(=O)O)CC(=O)O,"InChI=1S/C8H14O4/c1-5(2)6(3-7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa2,5.51,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4087,CCCC(CC(=O)O)CC(=O)O,"InChI=1S/C8H14O4/c1-2-3-6(4-7(9)10)5-8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)",pKa1,4.32,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4087,CCCC(CC(=O)O)CC(=O)O,"InChI=1S/C8H14O4/c1-2-3-6(4-7(9)10)5-8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)",pKa2,5.46,25,"C=0.00125, mixed constants","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-propyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa1,2.03,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa2,8.1,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa1,2.18,37,Mixed constants,E3bg,Uncertain,L33,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa2,7.93,37,Mixed constants,E3bg,Uncertain,L33,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa1,2.02,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa2,8.29,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa1,2.52,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant4088,CCC(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)",pKa2,8.73,25,Mixed constants,E3bg,Approximate,G23,,,"propanedioic acid, 2-ethyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant4089,CC(C)(OC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C8H14O5/c1-7(2,5(9)10)13-8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa1,3.45,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,2,4,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4089,CC(C)(OC(C)(C)C(=O)O)C(=O)O,"InChI=1S/C8H14O5/c1-7(2,5(9)10)13-8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)",pKa2,5.32,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,2,4,4-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4090,CC(C)CCC(O)(C(=O)O)C(=O)O,"InChI=1S/C8H14O5/c1-5(2)3-4-8(13,6(9)10)7(11)12/h5,13H,3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa1,2.72,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-isopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4090,CC(C)CCC(O)(C(=O)O)C(=O)O,"InChI=1S/C8H14O5/c1-5(2)3-4-8(13,6(9)10)7(11)12/h5,13H,3-4H2,1-2H3,(H,9,10)(H,11,12)",pKa2,4.78,,,,,G37,,,"propanedioic acid, 2-hydroxy-2-isopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4091,CCOC(=O)C(O)C(O)C(O)C(O)C(=O)O,"InChI=1S/C8H14O8/c1-2-16-8(15)6(12)4(10)3(9)5(11)7(13)14/h3-6,9-12H,2H2,1H3,(H,13,14)",pKa1,3.64,,,E3,,M26,,,Ethyl hydrogen mucate,['manual_no_smiles'],1,,serjeant,,A,, +serjeant4092,O=C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F,"InChI=1S/C8HF7O2/c9-3-1(7(16)17)4(10)6(12)2(5(3)11)8(13,14)15/h(H,16,17)",pKa1,1.44,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4093,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O,"InChI=1S/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)",pKa2,2.94,20,C=0.002,E3bg,Approximate,W16,,,"1,2-Benzenedicarboxylic acid, tetrachloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4094,Cc1c(F)c(F)c(C(=O)O)c(F)c1F,"InChI=1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)",pKa1,2,25,C=0.02,E3bg,Approximate,R56,,,"benzoic acid, 2,3,5,6-tetrafluoro-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4095,N#Cc1cccc(C=O)c1,"InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H",pK(hydrate),13.26,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4",Approximate,B111,,,"benzenecarbonitrile, 3-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,1% ethanol +serjeant4096,N#Cc1ccc(C=O)cc1,"InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H",pK(hydrate),13.06,25,"C=0.0001, 1% ethanol pK of hydrate","O7, R4",Approximate,B111,,,"benzenecarbonitrile, 4-formyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,1% ethanol +serjeant4097,O=C(c1ccccc1)C(F)(F)F,"InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H",pK(hydrate),10,25,I=0.1 pK of hydrate,O5,Approximate,S116,,,"acetophenone, α-α-α-trifluoro-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant4098,N#Cc1ccc(O)c(=O)cc1,"InChI=1S/C8H5NO2/c9-5-6-1-3-7(10)8(11)4-2-6/h1-4H,(H,10,11)",pKa1,3.72,25,I=2.0,O,,O14,,,"1,3,6-Cycloheptatriene-1-carbonitrile, 4-hydroxy-5-oxo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4099,N#Cc1ccccc(=O)c1O,"InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(10)8(6)11/h1-4H,(H,10,11)",pKa1,3.41,25,I=2.0,O5,Approximate,O15,,,"1,4,6-Cycloheptatriene-1-carbonitrile, 2-hydroxy-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4100,Cc1c(Br)cc(Br)c(O)c(=O)c1Br,"InChI=1S/C8H5Br3O2/c1-3-4(9)2-5(10)7(12)8(13)6(3)11/h2H,1H3,(H,12,13)",pKa1,5.17,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3,5,7-tribromo-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4101,O=C1c2ccccc2C(=O)N1O,"InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H",pKa1,7,30,,E3bg,Uncertain,S117,,,"1,2-Benzenedicarboximide, N-hydroxy-","['chemaxon_nickname1', 'manual_only_one']",2,"Phthalimide, N-hydroxy",serjeant,,A,, +serjeant4102,N#Cc1ccc(O)c(C(=O)O)c1,"InChI=1S/C8H5NO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,(H,11,12)",pKa1,2.38,25,"C=0.00025, I=0.01",O5,Approximate,D56,,,"benzoic acid, 3-cyano-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4103,N#Cc1ccc(C(=O)O)c(O)c1,"InChI=1S/C8H5NO3/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-3,10H,(H,11,12)",pKa1,2.35,25,"C=0.0002, I=0.01",O5,Approximate,D56,,,"benzoic acid, 4-cyano-2-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4104,O=C(O)COc1ccc(Cl)c(Cl)c1Cl,"InChI=1S/C8H5Cl3O3/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13/h1-2H,3H2,(H,12,13)",pKa1,2.6,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,3,4-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4105,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",pKa1,2.833,25,C=0.00026-0.00099,"C2, R1c",Reliable,M58,,,"phenoxyacetic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4105,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",pKa1,2.85,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,4,5-trichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4106,O=C(O)c1cccc(Cl)c1C(=O)O,"InChI=1S/C8H5ClO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,<2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4106,O=C(O)c1cccc(Cl)c1C(=O)O,"InChI=1S/C8H5ClO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.49,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4107,O=C(O)c1cccc(Br)c1C(=O)O,"InChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,2.27,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4107,O=C(O)c1cccc(Br)c1C(=O)O,"InChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.35,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4108,O=C(O)c1ccc(Br)cc1C(=O)O,"InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,2.5,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4108,O=C(O)c1ccc(Br)cc1C(=O)O,"InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.6,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,2.11,35,I=0.03,"E3bg, R3d",Approximate,N7,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.48,35,I=0.03,"E3bg, R3d",Approximate,N7,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,<2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4109,O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,3.93,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4110,O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa1,<2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4110,O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O,"InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)",pKa2,4.12,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4112,Oc1cccc2sccc12,"InChI=1S/C8H6OS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,9H",pKa1,9.18,20,2% ethanol,O5,Approximate,D32,,,Benzo[b]thiophene-4-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol +serjeant4113,N#Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)",pKa1,8.26,25,C=0.01(?) (Possible error in detail given),E3bg,Approximate,A10,,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4113,N#Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)",pKa1,8.16,30.5,"C=0.0006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4113,N#Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H6N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,(H,10,11)",pKa1,8.16,not_stated ,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4114,N#CC(c1ccccc1)[N+](=O)[O-],"InChI=1S/C8H6N2O2/c9-6-8(10(11)12)7-4-2-1-3-5-7/h1-5,8H",pKa1,0.29,20,"C=0.0001, Ho values in HClO4 solutions",O6,Uncertain,T58,,,"ethanenitrile, 2-nitro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant4115,O=[N+]([O-])c1c[nH]c2ccccc12,"InChI=1S/C8H6N2O2/c11-10(12)8-5-9-7-4-2-1-3-6(7)8/h1-5,9H",pKa1,10.12,25,C=0.0001,O5,Approximate,T21,,,"indole, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4116,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKa1(NH),14.75,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH +serjeant4116,O=[N+]([O-])c1ccc2[nH]ccc2c1,"InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H",pKa1,14.75,25,C=0.0001,O7,Uncertain,T21,,,"indole, 5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4117,O=c1[nH]c(=O)c2ccccc2[nH]1,"InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)",pKa1,9.82,25,C=0.001,E3bg,Approximate,G62,,,"Quinazoline-2,4(1H,3H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4118,O=c1[nH]c2ccccc2[nH]c1=O,"InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)",pKa1,9.52,20,C=0.001,E3bg,Approximate,A36,,,"Quinoxaline-2,3(1H,4H)-dione","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4119,CC(=O)c1cc(Cl)c(O)c(Cl)c1,"InChI=1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3",pKa1,4.6,25,C=0.0006,E3bg,Approximate,F17,,,"acetophenone, 3,5-dichloro-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4120,Cc1ccc(Br)c(O)c(=O)c1Br,"InChI=1S/C8H6Br2O2/c1-4-2-3-5(9)7(11)8(12)6(4)10/h2-3H,1H3,(H,11,12)",pKa1,5.59,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 2,6-dibromo-7-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4121,Cc1cc(Br)c(O)c(=O)c(Br)c1,"InChI=1S/C8H6Br2O2/c1-4-2-5(9)7(11)8(12)6(10)3-4/h2-3H,1H3,(H,11,12)",pKa1,5.35,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 2,6-dibromo-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.896,25,C=0.0003-0.0015,"C2, R1c",Reliable,M58,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.86,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.9,20,I=0.0005,E3bg,Approximate,P31,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.78,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant4122,O=C(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.93,25,I=1.0(KNO3),C,,W19,,,"phenoxyacetic acid, 2,4-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4123,O=C(O)COc1cc(Cl)ccc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-1-2-6(10)7(3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.94,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,5-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4124,O=C(O)COc1c(Cl)cccc1Cl,"InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)",pKa1,3.3,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 2,6-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4125,O=C(O)COc1ccc(Cl)c(Cl)c1,"InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)",pKa1,2.92,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"phenoxyacetic acid, 3,4-dichloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4126,O=C1CS(=O)(=O)c2ccccc21,"InChI=1S/C8H6O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-4H,5H2",pKa1,2.88,20,,E3bg,Uncertain,S42,,,"Benzo[b]thiophen-3(2H)-one 1,1-dioxide","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4127,Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O4/c1-12-2-9-5-3(7(12)14)11-6(13)4(10-5)8(15)16/h2H,1H3,(H,11,13)(H,15,16)",pKa1,2.4,,,E3bg,Uncertain,P48,,,"7-Pteridinecarboxylic acid, 3,4,5,6-tetrahydro-3-methyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4127,Cn1cnc2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O4/c1-12-2-9-5-3(7(12)14)11-6(13)4(10-5)8(15)16/h2H,1H3,(H,11,13)(H,15,16)",pKa2,6.75,,,E3bg,Approximate,P48,,,"7-Pteridinecarboxylic acid, 3,4,5,6-tetrahydro-3-methyl-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4128,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)9-3(7(15)16)6(14)10-4/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa1,2,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4128,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)9-3(7(15)16)6(14)10-4/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa2,6.15,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4128,Cn1c(=O)[nH]c(=O)c2nc(C(=O)O)c(=O)[nH]c21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)9-3(7(15)16)6(14)10-4/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa3,10.75,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4129,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)10-5(13)3(9-2)7(15)16/h1H3,(H,15,16)(H2,10,11,13,17)",pKa1,1.8,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4129,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)10-5(13)3(9-2)7(15)16/h1H3,(H,15,16)(H2,10,11,13,17)",pKa2,6,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4129,Cn1c(=O)[nH]c2[nH]c(=O)c(C(=O)O)nc2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)10-5(13)3(9-2)7(15)16/h1H3,(H,15,16)(H2,10,11,13,17)",pKa3,10.6,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-3-methyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4131,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKaH1,1.8,20,,E3bg,Uncertain,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4131,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa1,7.11,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4131,Cn1c(=O)[nH]c(=O)c2[nH]c(=O)c(C(=O)O)nc21,"InChI=1S/C8H6N4O5/c1-12-4-2(5(13)11-8(12)17)10-6(14)3(9-4)7(15)16/h1H3,(H,10,14)(H,15,16)(H,11,13,17)",pKa2,10.32,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-1-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4132,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)9-3(7(15)16)5(13)10-2/h1H3,(H,10,13)(H,15,16)(H,9,11,17)",pKa1,1.9,20,,E3bg,Uncertain,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4132,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)9-3(7(15)16)5(13)10-2/h1H3,(H,10,13)(H,15,16)(H,9,11,17)",pKa2,7.52,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4132,Cn1c(=O)[nH]c2nc(C(=O)O)c(=O)[nH]c2c1=O,"InChI=1S/C8H6N4O5/c1-12-6(14)2-4(11-8(12)17)9-3(7(15)16)5(13)10-2/h1H3,(H,10,13)(H,15,16)(H,9,11,17)",pKa3,10.2,20,,E3bg,Approximate,P45,,,"7-Pteridinecarboxylic acid, 1,2,3,4,5,6-hexahydro-3-methyl-2,4,6-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4133,CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C8H6N2O6/c1-4(11)6-2-5(9(13)14)3-7(8(6)12)10(15)16/h2-3,12H,1H3",pKa1,3.26,25,C=0.0002,O5,Approximate,M19,,,"acetophenone, 2-hydroxy-3,5-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4133,CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C8H6N2O6/c1-4(11)6-2-5(9(13)14)3-7(8(6)12)10(15)16/h2-3,12H,1H3",pKa1,3.11,25,I=0.1,O5,Approximate,M19,,,"acetophenone, 2-hydroxy-3,5-dinitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant4134,O=[N+]([O-])c1ccc(CC([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1,"InChI=1S/C8H6N4O8/c13-9(14)6-2-1-5(7(4-6)10(15)16)3-8(11(17)18)12(19)20/h1-2,4,8H,3H2",pKa1,3.35,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-(2,4-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4135,COc1c(C([N+](=O)[O-])[N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H6N4O9/c1-21-7-5(8(11(17)18)12(19)20)2-4(9(13)14)3-6(7)10(15)16/h2-3,8H,1H3",pKa1,1,20,"C=0.0001, Ho values in HClO4 solutions",O6,Uncertain,T58,,,"methane, (2-methoxy-3,5-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant4136,COc1cc(C([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C8H6N4O9/c1-21-7-2-4(8(11(17)18)12(19)20)5(9(13)14)3-6(7)10(15)16/h2-3,8H,1H3",pKa1,-0.21,20,"C=0.0001, Ho values in HClO4 solutions",O6,Uncertain,T58,,,"methane, (3-methoxy-4,6-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant4137,Brc1ccc2[nH]ccc2c1,"InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",pK(NH),16.13,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH +serjeant4137,Brc1ccc2[nH]ccc2c1,"InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",pKa1,16.13,25,C=0.0001,C7,Uncertain,T21,,,"indole, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4138,Fc1cccc2[nH]ccc12,"InChI=1S/C8H6FN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H",pK(NH),16.3,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH +serjeant4139,Fc1ccc2[nH]ccc2c1,"InChI=1S/C8H6FN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",pK(NH),16.3,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"indole, 5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,KOH +serjeant4140,S=c1[nH]c2ccccc2[nH]c1=S,"InChI=1S/C8H6N2S2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)",pKa1,6.9,not_stated,Calculated from solubility at various pH values,,Uncertain,C43,,,"Quinoxaline-2,3(1H,4H)-dithione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4140,S=c1[nH]c2ccccc2[nH]c1=S,"InChI=1S/C8H6N2S2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)",pKa2,9.9,not_stated,Calculated from solubility at various pH values,,Uncertain,C43,,,"Quinoxaline-2,3(1H,4H)-dithione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4141,S=C1NNC(c2ccccc2)S1,"InChI=1S/C8H8N2S2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",pKa1,4.98,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Thiadiazoline-2(3H)-thione, 5-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4142,OC(c1ccccc1)C(F)(F)F,"InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H",pKa1,11.9,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 2,2,2-trifluoro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4143,COc1ccc(O)c(C#N)c1,"InChI=1S/C8H7NO2/c1-11-7-2-3-8(10)6(4-7)5-9/h2-4,10H,1H3",pKa1,7.4,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4144,COc1cccc(O)c1C#N,"InChI=1S/C8H7NO2/c1-11-8-4-2-3-7(10)6(8)5-9/h2-4,10H,1H3",pKa1,6.6,30,I=0.1 (KCl),O5,Uncertain,C20,,,"benzenecarbonitrile, 2-hydroxy-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4145,O=C(C=NO)c1ccccc1,"InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H",pKa1,8.4,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"ethanal oxime, 2-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4145,O=C(C=NO)c1ccccc1,"InChI=1S/C8H7NO2/c10-8(6-9-11)7-4-2-1-3-5-7/h1-6,11H",pKa1,8.25,25,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,G39,,,"ethanal oxime, 2-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4146,CC(=O)Nc1nc(=O)c2nccnc2[nH]1,"InChI=1S/C8H7N5O2/c1-4(14)11-8-12-6-5(7(15)13-8)9-2-3-10-6/h2-3H,1H3,(H2,10,11,12,13,14,15)",pKa1,7.37,20,,O5,Uncertain,P52,,,"acetamide, N-(1,4-dihydro-4-oxo-2-pteridinyl)-",['manual_inconsistent'],1,"Pteridine, 2-acetylamin-4-hydroxy",serjeant,,A,, +serjeant4148,O=C(O)Cc1cccc(Cl)c1,"InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.11,25,,"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4148,O=C(O)Cc1cccc(Cl)c1,"InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.911,25,P=1000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, +serjeant4148,O=C(O)Cc1cccc(Cl)c1,"InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.738,25,P=2000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, +serjeant4148,O=C(O)Cc1cccc(Cl)c1,"InChI=1S/C8H7ClO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.585,25,P=3000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, +serjeant4149,O=C(O)Cc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.177,25,,"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4149,O=C(O)Cc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.971,25,P=1000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, +serjeant4149,O=C(O)Cc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.799,25,P=2000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, +serjeant4149,O=C(O)Cc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.649,25,P=3000 (bar),"C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, +serjeant4150,Cc1cccc(C(=O)O)c1Cl,"InChI=1S/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-chloro-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4151,Cc1ccc(C(=O)O)c(Cl)c1,"InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)",pKa1,3.27,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-chloro-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4152,Cc1ccc(Cl)c(C(=O)O)c1,"InChI=1S/C8H7ClO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.12,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-chloro-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4153,Cc1cccc(Cl)c1C(=O)O,"InChI=1S/C8H7ClO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.75,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-chloro-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4154,Cc1c(Cl)cccc1C(=O)O,"InChI=1S/C8H7ClO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,3.43,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4155,Cc1ccc(C(=O)O)cc1Cl,"InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,4.06,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-chloro-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4156,Cc1ccc(Cl)cc1C(=O)O,"InChI=1S/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.63,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4157,Cc1cc(Cl)ccc1C(=O)O,"InChI=1S/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.75,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-chloro-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4158,Cc1cc(C(=O)O)ccc1Cl,"InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,4.07,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-chloro-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4159,Cc1cccc(C(=O)O)c1Br,"InChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.9,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-bromo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4160,Cc1ccc(C(=O)O)c(Br)c1,"InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)",pKa1,3.09,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-bromo-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4161,Cc1ccc(Br)c(C(=O)O)c1,"InChI=1S/C8H7BrO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-bromo-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4162,Cc1cccc(Br)c1C(=O)O,"InChI=1S/C8H7BrO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.71,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-bromo-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4163,Cc1c(Br)cccc1C(=O)O,"InChI=1S/C8H7BrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,3.36,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-bromo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4164,Cc1ccc(C(=O)O)cc1Br,"InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,3.96,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-bromo-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4165,Cc1ccc(Br)cc1C(=O)O,"InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.58,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-bromo-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4166,Cc1cc(Br)ccc1C(=O)O,"InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.77,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-bromo-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4167,Cc1cc(C(=O)O)ccc1Br,"InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,4.03,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-bromo-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4168,Cc1ccc(=O)c(O)c(Br)c1,"InChI=1S/C8H7BrO2/c1-5-2-3-7(10)8(11)6(9)4-5/h2-4H,1H3,(H,10,11)",pKa1,6.41,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4169,Cc1ccc(Br)c(O)c(=O)c1,"InChI=1S/C8H7BrO2/c1-5-2-3-6(9)8(11)7(10)4-5/h2-4H,1H3,(H,10,11)",pKa1,6.3,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4170,Cc1cc(=O)c(O)ccc1Br,"InChI=1S/C8H7BrO2/c1-5-4-8(11)7(10)3-2-6(5)9/h2-4H,1H3,(H,10,11)",pKa1,6.6,25,,E3bg,Uncertain,Y15,,,"2,4,6-Cycloheptatrien-1-one, 4-bromo-7-hydroxy-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4171,Cc1cccc(C(=O)O)c1I,"InChI=1S/C8H7IO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.92,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-iodo-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4172,Cc1ccc(C(=O)O)c(I)c1,"InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)",pKa1,3.2,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-iodo-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4173,Cc1ccc(I)c(C(=O)O)c1,"InChI=1S/C8H7IO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.95,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-iodo-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4174,Cc1cccc(I)c1C(=O)O,"InChI=1S/C8H7IO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.7,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-iodo-6-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4175,Cc1c(I)cccc1C(=O)O,"InChI=1S/C8H7IO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)",pKa1,3.26,20,"C, 0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4176,Cc1ccc(I)cc1C(=O)O,"InChI=1S/C8H7IO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.62,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4177,Cc1cc(I)ccc1C(=O)O,"InChI=1S/C8H7IO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.79,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-iodo-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4178,O=C(O)Cc1cccc(F)c1,"InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.13,25,,C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4178,O=C(O)Cc1cccc(F)c1,"InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.927,25,P=1000 (bar),C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, +serjeant4178,O=C(O)Cc1cccc(F)c1,"InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.754,25,P=2000 (bar),C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, +serjeant4178,O=C(O)Cc1cccc(F)c1,"InChI=1S/C8H7FO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.603,25,P=3000 (bar),C2/R1a/R1b,Approximate,F18,,,"acetic acid, 2-(3-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, +serjeant4179,O=C(O)Cc1ccc(F)cc1,"InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.218,25,,C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4179,O=C(O)Cc1ccc(F)cc1,"InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,4.007,25,P=1000 (bar),C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, +serjeant4179,O=C(O)Cc1ccc(F)cc1,"InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.829,25,P=2000 (bar),C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, +serjeant4179,O=C(O)Cc1ccc(F)cc1,"InChI=1S/C8H7FO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.676,25,P=3000 (bar),C2/R1a/R1b,Reliable,F18,,,"acetic acid, 2-(4-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, +serjeant4180,O=[N+]([O-])C=Cc1cccc(O)c1,"InChI=1S/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H",pKa1,9.1,25,"C=0.0006-0.0012, mixed constant",E3bg and O5,Approximate,S115,,,"phenol, 3-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4181,O=[N+]([O-])C=Cc1ccc(O)cc1,"InChI=1S/C8H7NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-6,10H",pKa1,7.98,25,"C=0.0006-0.0012, mixed constant",E3bg and O5,Approximate,S115,,,"phenol, 4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4182,O=C(O)COc1ccccc1Cl,"InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.96,20,I=0.005,E3bg,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(2-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4182,O=C(O)COc1ccccc1Cl,"InChI=1S/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.96,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(2-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4183,O=C(O)COc1cccc(Cl)c1,"InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.97,20,I=0.005,E3bg,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4183,O=C(O)COc1cccc(Cl)c1,"InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.97,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4183,O=C(O)COc1cccc(Cl)c1,"InChI=1S/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.04,25,I=0.001,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.009,25,C=0.0006-0.0028,"C2, R1c",Reliable,M58,,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.99,20,I=0.005,E3bg,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), +serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4184,O=C(O)COc1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.91,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4185,O=C(O)C(O)c1ccccc1Cl,"InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.31,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(2-chlorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4186,O=C(O)C(O)c1ccc(Cl)cc1,"InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.15,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-chlorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4187,O=C(CCl)c1ccc(O)c(O)c1,"InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2",pKa1,7.45,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"acetophenone, α-chloro-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4187,O=C(CCl)c1ccc(O)c(O)c1,"InChI=1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2",pKa2,11.54,25,"C=0.00015, I=0.1(KCl)","O5, E3bg",Approximate,M70,,,"acetophenone, α-chloro-3,4-dihydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4188,COC(=O)c1ccc(O)c(Cl)c1,"InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3",pKa1,6.73,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,Methyl 3-chloro-4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4189,O=C(O)COc1cccc(Br)c1,"InChI=1S/C8H7BrO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.04,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4190,O=C(O)C(O)c1ccccc1Br,"InChI=1S/C8H7BrO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.32,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(2-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4191,O=C(O)C(O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.06,18,"C=0.01, I=0.1",E3bg,Approximate,A45,,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4191,O=C(O)C(O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,2.87,18,"I=1.0, mixed constant",E3bg,Approximate,A45,,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18 (assumed), +serjeant4191,O=C(O)C(O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.15,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, (4-bromophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4192,O=C(O)C(O)c1ccc(I)cc1,"InChI=1S/C8H7IO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.14,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, 2-hydroxy-2-(4-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4193,O=C1Cc2ccccc2I(O)O1,"InChI=1S/C8H7IO3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4,11H,5H2",pKa1,7.54,23,Mixed constant,O5,Very uncertain,W42,,,"1H-1,2-Benziodoxin-3(4H)-one, 1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,23+3, +serjeant4194,O=C(O)C(O)c1ccccc1F,"InChI=1S/C8H7FO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.3,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, 2-(2-fluorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4195,O=C(O)C(O)c1ccc(F)cc1,"InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)",pKa1,3.19,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-fluorophenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4196,O=P(O)(O)C#Cc1ccccc1,"InChI=1S/C8H7O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)",pKa1,1.14,not_stated,Probably mixed constants,E3(?),,M51,,,2-Phenylethynylphosphonic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4196,O=P(O)(O)C#Cc1ccccc1,"InChI=1S/C8H7O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)",pKa2,6.3,not_stated,Probably mixed constants,E3(?),,M51,,,2-Phenylethynylphosphonic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4197,O=C(O)Cc1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.97,25,Values in mixed solvents also given,E3ag,Approximate,H49,,,"acetic acid, 2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.924,25,"2-10% ethanol, extrapolated","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2-10% ethanol +serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.89,25,"2-10% ethanol, extrapolated",E3ag,Uncertain,H49,Values in mixed solvents are also given,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2-10% ethanol +serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.74,25,"2-10% ethanol, extrapolated + +P=1000 (bar)","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,,2-10% ethanol +serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.58,25,"2-10% ethanol, extrapolated + +P=2000 (bar)","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,,2-10% ethanol +serjeant4198,O=C(O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.437,25,"2-10% ethanol, extrapolated + +P=3000 (bar)","C2, R1a/b",Approximate,F18,,,"acetic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,,2-10% ethanol +serjeant4199,CC(=O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3",pKa1,6.78,25,C=0.0002,O5,Approximate,M19,,,"acetophenone, 2-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4199,CC(=O)c1cccc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO4/c1-5(10)6-3-2-4-7(8(6)11)9(12)13/h2-4,11H,1H3",pKa1,6.59,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"acetophenone, 2-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant4201,CC(=O)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C8H7NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3",pKa1,5.09,25,"C=0.0002, I=0.5, mixed constant",O5a,Approximate,R15,,,"acetophenone, 4-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4202,Cc1c(C(=O)O)cccc1[N+](=O)[O-],"InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,2.98,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 2-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4203,Cc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.95,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4204,Cc1ccc([N+](=O)[O-])cc1C(=O)O,"InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.23,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 2-methyl-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4205,Cc1cccc([N+](=O)[O-])c1C(=O)O,"InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.4,20,"C=0.001, 1% ethanol",E3bg,Uncertain,P23,,,"benzoic acid, 2-methyl-6-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4206,Cc1cccc(C(=O)O)c1[N+](=O)[O-],"InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,2.91,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 3-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4207,Cc1cc(C(=O)O)ccc1[N+](=O)[O-],"InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,3.65,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 3-methyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4208,Cc1ccc([N+](=O)[O-])c(C(=O)O)c1,"InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.55,20,"C=0.001, 1% ethanol",E3bg,Uncertain,"P24, P27",,,"benzoic acid, 5-methyl-2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4209,Cc1ccc(C(=O)O)c([N+](=O)[O-])c1,"InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,2.68,20,"C=0.001, 1% ethanol",E3bg,Uncertain,"P24, P25",,,"benzoic acid, 4-methyl-2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4210,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],"InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)",pKa1,3.62,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 4-methyl-3-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4211,COC(=O)c1ccnc(C(=O)O)c1,"InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-9-6(4-5)7(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.71,25,,E3bg,Uncertain,O19,,,"2-Pyridinecarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4212,COC(=O)c1ccc(C(=O)O)nc1,"InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)",pKa1,3.62,25,,E3bg,Uncertain,O19,,,"2-Pyridinecarboxylic acid, 5-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4213,COC(=O)c1cccc(C(=O)O)n1,"InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)",pKa1,2.65,25,,E3bg,Uncertain,O19,,,"2-Pyridinecarboxylic acid, 6-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4214,O=C(O)COc1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,2.91,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4215,O=C(O)COc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,2.81,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4216,COc1cc([N+](=O)[O-])cc(C=O)c1O,"InChI=1S/C8H7NO5/c1-14-7-3-6(9(12)13)2-5(4-10)8(7)11/h2-4,11H,1H3",pKa1,4.77,25,,O5,Approximate,L50,,,"benzaldehyde, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4217,COc1cc(C=O)cc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3",pKa1,4.2,25,,O5,Approximate,L50,,,"benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4218,COc1cc([N+](=O)[O-])ccc1C(=O)O,"InChI=1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)",pKa1,3.11,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 2-methoxy-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4219,COC(=O)c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,10H,1H3",pKa1,6.15,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,Methyl 3-hydroxy-4-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4220,COC(=O)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-7(10)6(4-5)9(12)13/h2-4,10H,1H3",pKa1,5.4,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,Methyl 4-hydroxy-3-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4221,COc1cc([N+](=O)[O-])cc(C(=O)O)c1O,"InChI=1S/C8H7NO6/c1-15-6-3-4(9(13)14)2-5(7(6)10)8(11)12/h2-3,10H,1H3,(H,11,12)",pKa1,2.58,25,Extrapolated from data obtained in ethanol-water,E3bg and O5,Uncertain,L50,,,"benzoic acid, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol-water +serjeant4221,COc1cc([N+](=O)[O-])cc(C(=O)O)c1O,"InChI=1S/C8H7NO6/c1-15-6-3-4(9(13)14)2-5(7(6)10)8(11)12/h2-3,10H,1H3,(H,11,12)",pKa2,10.3,25,Extrapolated from data obtained in ethanol-water,E3bg and O5,Uncertain,L50,,,"benzoic acid, 2-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol-water +serjeant4222,COc1cc(C(=O)O)cc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)",pKa1,4.12,25,C=0.0004-0.01,C2,Approximate,L50,,,"benzoic acid, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4222,COc1cc(C(=O)O)cc([N+](=O)[O-])c1O,"InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)",pKa2,6,25,C=0.0004-0.01,E3bg/O5,Uncertain,L50,,,"benzoic acid, 4-hydroxy-3-methoxy-5-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant4223,O=[N+]([O-])c1ccccc1CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C8H7N3O6/c12-9(13)7-4-2-1-3-6(7)5-8(10(14)15)11(16)17/h1-4,8H,5H2",pKa1,3.89,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-(2-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4224,O=[N+]([O-])c1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1,"InChI=1S/C8H7N3O6/c12-9(13)7-3-1-2-6(4-7)5-8(10(14)15)11(16)17/h1-4,8H,5H2",pKa1,3.77,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4225,CCOC(=O)c1cc(=O)c(O)c([N+](=O)[O-])o1,"InChI=1S/C8H7NO7/c1-2-15-8(12)5-3-4(10)6(11)7(16-5)9(13)14/h3,11H,2H2,1H3",pKa1,2.36,25,Mixed constant,E3bg,Uncertain,E9,,,Ethyl 5-hydroxy-6-nitro-4-oxo-4H-pyran-2-carboxylate,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"4H-pyran-2-carboxylic acid ethyl ester, 5-hydroxy-6-nitro-4-oxo",serjeant,,A,, +serjeant4226,CC(=O)OCc1cc(=O)c(O)c([N+](=O)[O-])o1,"InChI=1S/C8H7NO7/c1-4(10)15-3-5-2-6(11)7(12)8(16-5)9(13)14/h2,12H,3H2,1H3",pKa1,2.6,25,Mixed constant,E3bg,Uncertain,E9,,,(5-Hydroxy-6-nitro-4-oxo-4H-pyran-2-yl)methyl acetate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4227,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C8H7N3O7/c1-3-5(9(13)14)4(2)7(11(17)18)8(12)6(3)10(15)16/h12H,1-2H3",pKa1,1.38,25,C=0.00012,O5,Approximate,D18,, Other value in M100,"phenol, 3,5-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4227,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C8H7N3O7/c1-3-5(9(13)14)4(2)7(11(17)18)8(12)6(3)10(15)16/h12H,1-2H3",pKa1,1.57,not_stated,"C=0.003, I=0.5(NaClO4), mixed constant(?)",O5,Uncertain,P16,, Other value in M100,"phenol, 3,5-dimethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4228,CCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C8H7N3O7/c1-2-4-5(9(13)14)3-6(10(15)16)8(12)7(4)11(17)18/h3,12H,2H2,1H3",pKa1,1,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,, Other value in M100,"phenol, 3-ethyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4229,Cc1nc2cnc(=O)[nH]c2nc1C,"InChI=1S/C8H8N4O/c1-4-5(2)11-7-6(10-4)3-9-8(13)12-7/h3H,1-2H3,(H,9,11,12,13)",pKa1(anhydrous),7.95,20,"""Anhydrous"" species",E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4229,Cc1nc2cnc(=O)[nH]c2nc1C,"InChI=1S/C8H8N4O/c1-4-5(2)11-7-6(10-4)3-9-8(13)12-7/h3H,1-2H3,(H,9,11,12,13)",pKa1(eq),9.8,20,Equilibrium pK partial covalent hydration,E3bg,Approximate,I5,,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4229,Cc1nc2cnc(=O)[nH]c2nc1C,"InChI=1S/C8H8N4O/c1-4-5(2)11-7-6(10-4)3-9-8(13)12-7/h3H,1-2H3,(H,9,11,12,13)",pKa1(hydrate),11.15,20,Covalently hydrated species,E3bg,Uncertain,I5,,,"pteridin-2(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4230,Cc1nc2[nH]cnc(=O)c2nc1C,"InChI=1S/C8H8N4O/c1-4-5(2)12-7-6(11-4)8(13)10-3-9-7/h3H,1-2H3,(H,9,10,12,13)",pKa1,8.39,20,C=0.005,E3bg,Approximate,A24,,,"pteridin-4(1H)-one, 6,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4231,Cc1cc(O)c(Cl)c(C)c1Cl,"InChI=1S/C8H8Cl2O/c1-4-3-6(11)8(10)5(2)7(4)9/h3,11H,1-2H3",pKa1,8.28,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4232,Cc1cc(Cl)c(C)c(Cl)c1O,"InChI=1S/C8H8Cl2O/c1-4-3-6(9)5(2)7(10)8(4)11/h3,11H,1-2H3",pKa1,8.37,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4233,Cc1c(Cl)cc(Cl)c(O)c1C,"InChI=1S/C8H8Cl2O/c1-4-5(2)8(11)7(10)3-6(4)9/h3,11H,1-2H3",pKa1,8.45,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 2,4-dichloro-5,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4234,Cc1cc(Cl)c(O)c(Cl)c1C,"InChI=1S/C8H8Cl2O/c1-4-3-6(9)8(11)7(10)5(4)2/h3,11H,1-2H3",pKa1,7.59,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol",O5,Approximate,S124,,,"phenol, 2,6-dichloro-3,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4235,Cc1nc2cnc(=O)[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O2/c1-4-7(13)12(2)6-5(10-4)3-9-8(14)11-6/h3H,1-2H3,(H,9,11,14)",pKa1,7.41,20,C=0.0004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2,7(1H,8H)-dione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4236,Cc1nc2c(=O)nc[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O2/c1-4-8(14)12(2)6-5(11-4)7(13)10-3-9-6/h3H,1-2H3,(H,9,10,13)",pKa1,7.81,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-4,7(1H,8H)-dione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4237,O=C(O)Cc1ccccc1S,"InChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)",pKa1,4.28,,Conditions not stated,E3bg,Uncertain,P11,,,"acetic acid, 2-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4237,O=C(O)Cc1ccccc1S,"InChI=1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)",pKa2,7.67,,Conditions not stated,E3bg,Uncertain,P11,,,"acetic acid, 2-(2-mercaptophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4238,O=C(O)CSc1ccccc1,"InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.568,25,C=0.01 values in mixed solvents are also given,E3bg,Approximate,P12,,,"acetic acid, 2-phenylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4238,O=C(O)CSc1ccccc1,"InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.37,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,S133,,,"acetic acid, 2-phenylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4238,O=C(O)CSc1ccccc1,"InChI=1S/C8H8O2S/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.38,20,"C=0.001, I=0.11(KCl), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-phenylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4239,CC(=O)Sc1ccc(O)cc1,"InChI=1S/C8H8O2S/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3",pKa1,8.88,25,,E3ag,Approximate,B104,,,S-4-Hydroxyphenyl ethanethioate,['manual_inconsistent'],1,,serjeant,,A,, +serjeant4240,COC(=O)c1ccc(S)cc1,"InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3",pKa1,5.33,25,"m=0.0001, I<0.15",O5a,Reliable,D28,,,Methyl 4-mercaptobenzoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4241,O=C(O)C[Se]c1ccccc1,"InChI=1S/C8H8O2Se/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,3.75,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-phenylseleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4242,CC(=O)CC(=O)c1ccc[se]1,"InChI=1S/C8H8O2Se/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3",pKa1,8.55,25,"I=0.1(NaClO4), mixed constant",O5,Uncertain,Z15,,,"1,3-Butanedione, 1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4242,CC(=O)CC(=O)c1ccc[se]1,"InChI=1S/C8H8O2Se/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3",pKa1,8.38,25,I=0.1(NaClO4),E,,E7,,,"1,3-Butanedione, 1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room temp. , +serjeant4243,O=[N+]([O-])CC(=NO)c1ccccc1,"InChI=1S/C8H8N2O3/c11-9-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2",pKa1,6.6,,Conditions not stated,O5,Uncertain,D36,,,"acetophenone oxime, α-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4243,O=[N+]([O-])CC(=NO)c1ccccc1,"InChI=1S/C8H8N2O3/c11-9-8(6-10(12)13)7-4-2-1-3-5-7/h1-5,11H,6H2",pKa2,10.6,,Conditions not stated,O5,Uncertain,D36,,,"acetophenone oxime, α-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4245,O=C(O)CC1NC(=O)Nc2nccnc21,"InChI=1S/C8H8N4O3/c13-5(14)3-4-6-7(10-2-1-9-6)12-8(15)11-4/h1-2,4H,3H2,(H,13,14)(H2,10,11,12,15)",pKa1,4.14,20,C=0.005,E3bg,Approximate,A27,,,"acetic acid, 2-(1,2,3,4-tetrahydro-2-oxo-4-pteridinyl)-",['manual_inconsistent'],1,"Pteridine, 4-carboxymethyl-3,4-dihydro-2-hydroxy",serjeant,,A,, +serjeant4246,Cn1c(=O)c2[nH]c(=O)cnc2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(10-4(13)3-9-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKa1,5.83,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4247,Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C,"InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)12(2)8(15)11-7(4)14/h1-2H3,(H,10,13)(H,11,14,15)",pKa1,6.52,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4247,Cc1nc2c([nH]c1=O)c(=O)[nH]c(=O)n2C,"InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)12(2)8(15)11-7(4)14/h1-2H3,(H,10,13)(H,11,14,15)",pKa2,10.25,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4248,Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)11-8(15)12(2)7(4)14/h1-2H3,(H,10,13)(H,9,11,15)",pKa1,6.85,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4248,Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-4-5(9-3)11-8(15)12(2)7(4)14/h1-2H3,(H,10,13)(H,9,11,15)",pKa2,9.9,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4250,Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)12(2)8(15)11-5/h1-2H3,(H2,10,11,13,15)",pKa1,4.17,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4250,Cc1nc2c(=O)n(C)c(=O)[nH]c2[nH]c1=O,"InChI=1S/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)12(2)8(15)11-5/h1-2H3,(H2,10,11,13,15)",pKa2,10.42,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4251,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h1-2H3,(H2,10,11,13,15)",pKa1,4.26,20,,E3bg,Approximate,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4251,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h1-2H3,(H2,10,11,13,15)",pKa2,13.2,20,,O6,Uncertain,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4252,Cn1c(=O)c2c(=O)cn[nH]c2n(C)c1=O,"InChI=1S/C8H8N4O3/c1-11-6-5(4(13)3-9-10-6)7(14)12(2)8(11)15/h3H,1-2H3,(H,10,13)",pKa1,8.51,20,C=0.001,E3bg,Approximate,P50,,,"pyrimidino[4,5-c]pyridazine-4,5,7(1H,6H,8H)-trione, 6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4253,CC(=O)c1ccc(CC(=O)O)s1,"InChI=1S/C8H8O3S/c1-5(9)7-3-2-6(12-7)4-8(10)11/h2-3H,4H2,1H3,(H,10,11)",pKa1,3.76,25,,,,I3,,,"acetic acid, 2-(5-acetyl-2-thienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4254,O=C(O)CS(=O)c1ccccc1,"InChI=1S/C8H8O3S/c9-8(10)6-12(11)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,2.732,25,C=0.01,E3bg,Approximate,P12,Values in mixed solvents are also given,,"acetic acid, 2-phenylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4255,O=S1(=O)CCc2cc(O)ccc21,"InChI=1S/C8H8O3S/c9-7-1-2-8-6(5-7)3-4-12(8,10)11/h1-2,5,9H,3-4H2",pKa1,7.81,25,No details,,Uncertain,C76,,,"benzo[b]thiophene-5-ol, 1,1-dioxide, 2,3-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4256,CC(=O)Nc1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C8H8N2O4/c1-5(11)9-6-2-3-7(10(13)14)8(12)4-6/h2-4,12H,1H3,(H,9,11)",pKa1,6.71,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,"acetamide, N-(3-hydroxy-4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4257,CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C8H8N2O4/c1-5(11)9-6-2-3-8(12)7(4-6)10(13)14/h2-4,12H,1H3,(H,9,11)",pKa1,6.78,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"acetamide, N-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4258,O=[N+]([O-])C(Cc1ccccc1)[N+](=O)[O-],"InChI=1S/C8H8N2O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2",pKa1,4.54,20,10,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4259,COC(=O)Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H8N2O4/c1-14-8(11)9-6-2-4-7(5-3-6)10(12)13/h2-5H,1H3,(H,9,11)",pKa1,13,25,I=1.0 (KCl),O5,Uncertain,H26,,,Methyl 4-nitroanilinomethanoate,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Methyl carbamate, N-(4-nitrophenyl)",serjeant,,A,, +serjeant4260,O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O,"InChI=1S/C8H8N4O4/c13-4(14)1-3-7(15)12-6-5(11-3)8(16)10-2-9-6/h2-3,11H,1H2,(H,13,14)(H2,9,10,12,15,16)",pKa1,4.49,20,C=0.002,E3bg,Uncertain,A22,,,"2-(1,4,5,6,7,8-hexahydro-4,7-dioxo-6-pteridinyl) Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4260,O=C(O)CC1Nc2c([nH]cnc2=O)NC1=O,"InChI=1S/C8H8N4O4/c13-4(14)1-3-7(15)12-6-5(11-3)8(16)10-2-9-6/h2-3,11H,1H2,(H,13,14)(H2,9,10,12,15,16)",pKa2,8.59,20,C=0.002,E3bg,Uncertain,A22,,,"2-(1,4,5,6,7,8-hexahydro-4,7-dioxo-6-pteridinyl) Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4262,Cn1c(=O)[nH]c2c([nH]c(=O)c(=O)n2C)c1=O,"InChI=1S/C8H8N4O4/c1-11-4-3(9-5(13)7(11)15)6(14)12(2)8(16)10-4/h1-2H3,(H,9,13)(H,10,16)",pKa1,3.83,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4263,O=C(O)CS(=O)(=O)c1ccccc1,"InChI=1S/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",pKa1,2.513,25,C=0.01,E3bg,Approximate,P12,Values in mixed solvents are also given,,"acetic acid, 2-phenylsulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4264,Cc1ccc2c(c1)S(=O)(=O)CS2(=O)=O,"InChI=1S/C8H8O4S2/c1-6-2-3-7-8(4-6)14(11,12)5-13(7,9)10/h2-4H,5H2,1H3",pKa1,12.63,25,No details,,Uncertain,C76,,,"1,3-Dithiaindan, 1,1,3,3-tetroxide, 6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4265,CCc1c[n+]([O-])c(C(=O)O)cc1[N+](=O)[O-],"InChI=1S/C8H8N2O5/c1-2-5-4-9(13)7(8(11)12)3-6(5)10(14)15/h3-4H,2H2,1H3,(H,11,12)",pKa1,2.37,,C=0.04 or 0.001 (?),E,,K51,,,"2-Pyridinecarboxylic acid, N-oxide, 5-ethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,"InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)",pKa2,2.78,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,"InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)",pKa3,13.08,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,"InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)",pKa2,2.55,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant4266,Cc1cc(S(=O)(=O)O)cc(C(=O)O)c1O,"InChI=1S/C8H8O6S/c1-4-2-5(15(12,13)14)3-6(7(4)9)8(10)11/h2-3,9H,1H3,(H,10,11)(H,12,13,14)",pKa3,12.74,25,"C=0.0001, I=0.10(NaClO4), mixed constants",O5,Approximate,C34,,,"benzoic acid, 2-hydroxy-3-methyl-5-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant4267,C/C(=N\O)c1ccccc1,"InChI=1S/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7+",pKa1,11.35,,,O5,,C6,,,Acetophenone oxime,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4268,CN(C)c1nc(=O)c2nccnc2[nH]1,"InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)",pKaH1,2.26,20,,E3bg/O5,Uncertain,P52,,,"pteridin-4(1H)-one, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4268,CN(C)c1nc(=O)c2nccnc2[nH]1,"InChI=1S/C8H9N5O/c1-13(2)8-11-6-5(7(14)12-8)9-3-4-10-6/h3-4H,1-2H3,(H,10,11,12,14)",pKa1,7.81,20,,E3bg/O5,Approximate,P52,,,"pteridin-4(1H)-one, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4269,CCNc1ncc2ncc(=O)nc-2[nH]1,"InChI=1S/C8H9N5O/c1-2-9-8-11-3-5-7(13-8)12-6(14)4-10-5/h3-4H,2H2,1H3,(H2,9,11,12,13,14)",pKa1,7.5,,Conditions not stated,,Uncertain,P58,,,"pteridin-7(1H)-one, 2-ethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4270,Cc1cc(O)c(Cl)cc1C,"InChI=1S/C8H9ClO/c1-5-3-7(9)8(10)4-6(5)2/h3-4,10H,1-2H3",pKa1,8.89,20,"C=0.0001-0.00001, I=0.1(NaClO4). 1% ethanol",O5,Approximate,S124,,,"phenol, 2-chloro-4,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4271,Cc1c(O)ccc(Cl)c1C,"InChI=1S/C8H9ClO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,1-2H3",pKa1,9.91,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4272,Cc1cc(Cl)c(C)cc1O,"InChI=1S/C8H9ClO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3",pKa1,9.89,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.702,25,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.71,20,"C=0.0001-0.00001, I=0.1(NaClO4), 1% ethanol",O5,Approximate,S124,,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,10.006,5,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.929,10,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.851,15,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.778,20,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.634,30,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.569,35,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.511,40,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.459,45,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.41,50,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.361,55,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4273,Cc1cc(O)cc(C)c1Cl,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",pKa1,9.321,60,m=0.00017,O5a,Reliable,B90,Thermodynamic quantities are derived from the results,,"phenol, 4-chloro-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4274,Cc1cc(Br)cc(C)c1O,"InChI=1S/C8H9BrO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3",pKa1,9.81,25,C=0.0013,E3bg,Approximate,F16,,,"phenol, 4-bromo-2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4275,Cc1cc(F)cc(C)c1O,"InChI=1S/C8H9FO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3",pKa1,10.46,25,C=0.0026,E3bg,Approximate,F16,,,"phenol, 4-fluoro-2,6-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4276,CC(=O)Nc1cccc(O)c1,"InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)",pKa1,9.59,25,C=0.001,E3bg,Approximate,B155,,,"acetamide, N-(3-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4276,CC(=O)Nc1cccc(O)c1,"InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)",pKa1,9.49,20,C=0.005,E3bg,Approximate,A18,,,"acetamide, N-(3-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4277,O=C(O)CNc1ccccc1,"InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)",pK(COOH),4.59,20,"C=0.025, mixed constant",E3d,Uncertain,H17,,,"acetic acid, anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Glycine, N-phenyl",serjeant,,other,, +serjeant4278,CC(=O)N(O)c1ccccc1,"InChI=1S/C8H9NO2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,11H,1H3",pKa1,8.1,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"acetohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4279,O=C(Cc1ccccc1)NO,"InChI=1S/C8H9NO2/c10-8(9-11)6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)",pKa1,9.2,20,C=0.01,E3d,Uncertain,W39,,,"acetohydroxamic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4281,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,9.05,25,C=0.01 (?) (Possible error in detail given),E3bg,Approximate,A10,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4281,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,8.93,30.5,"I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4281,Cc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO2/c1-6-2-4-7(5-3-6)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,8.93,not_stated,"C=0.04, I=0.1 (KCl)",E3bg,Uncertain,H2,,,"benzohydroxamic acid, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4282,Cc1cccc(C(=O)O)c1N,"InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.92,20,"C=0.001, 1% ethanol",E3bg,Approximate,P27,,,"benzoic acid, 2-amino-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4283,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.35,25,"C=0.00074, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant4283,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.07,25,"C=0.00074, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4283,Cc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.04,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-amino-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4284,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.48,25,"C=0.000041, I=0.1 (KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant4284,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.13,25,"C=0.000041, I=0.1 (KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4284,Cc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.89,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-amino-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4285,Cc1cccc(N)c1C(=O)O,"InChI=1S/C8H9NO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-amino-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4286,Cc1c(N)cccc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,9H2,1H3,(H,10,11)",pKa1,3.94,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4287,Cc1ccc(C(=O)O)cc1N,"InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.49,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-amino-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4288,Cc1ccc(N)cc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.16,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-amino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4289,Cc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.17,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-amino-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4290,Cc1cc(C(=O)O)ccc1N,"InChI=1S/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.81,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-amino-3-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4291,Cc1cc(N=O)cc(C)c1O,"InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3",pKa1,7.56,25,C=0.0023,E3bg,Approximate,F16,,,"phenol, 2,6-dimethyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4292,Cc1cc(O)cc(C)c1N=O,"InChI=1S/C8H9NO2/c1-5-3-7(10)4-6(2)8(5)9-11/h3-4,10H,1-2H3",pKa1,8.04,25,"C=0.04, mixed constant",E3bg,Uncertain,V8,,,"phenol, 3,5-dimethyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4293,CCc1ccc(C(=O)O)nc1,"InChI=1S/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)",pKa1,5.94,,C=0.04 or 0.001 (?),E,,K51,,,"2-Pyridinecarboxylic acid, 5-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4294,Cc1nc2c(=O)nc(N)[nH]c2n(C)c1=O,"InChI=1S/C8H9N5O2/c1-3-7(15)13(2)5-4(10-3)6(14)12-8(9)11-5/h1-2H3,(H3,9,11,12,14)",pKa1,8.4,20,,O5,Approximate,P57,,,"pteridine-4,7(1H,8H)-dione, 2-amino-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4295,Cc1nc2c(=O)n(C)c(N)nc2[nH]c1=O,"InChI=1S/C8H9N5O2/c1-3-6(14)11-5-4(10-3)7(15)13(2)8(9)12-5/h1-2H3,(H3,9,11,12,14)",pKa1,8,20,,O5,Approximate,P57,,,"pteridine-4,7(3H,8H)-dione, 2-amino-3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4296,COc1ccccc1C(=O)NO,"InChI=1S/C8H9NO3/c1-12-7-5-3-2-4-6(7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,8.9,30,,E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4297,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,9.15,25,C=0.01 (?) (Possible error in detail given),E3bg,Approximate,A10,, Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4297,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,8.91,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,, Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4297,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,9.03,30.5,"C=0.0006, I=0.1(KNO3), mixed constant",E3d,Uncertain,S137,, Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4297,COc1ccc(C(=O)NO)cc1,"InChI=1S/C8H9NO3/c1-12-7-4-2-6(3-5-7)8(10)9-11/h2-5,11H,1H3,(H,9,10)",pKa1,9,20,"C=0.0025, I=1.0(KNO3), mixed constant",E3bg,Uncertain,D64,, Other values in H2 and W39,"benzohydroxamic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4298,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.06,25,"C=0.00034, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy",serjeant,,AH,, +serjeant4298,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.88,25,"C=0.00034, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy",serjeant,,A,25 (assumed), +serjeant4298,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKaH1,1.94,60,"I=0.1, mixed constants",O5,Uncertain,D57,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy",serjeant,,AH,, +serjeant4298,COc1ccc(C(=O)O)c(N)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.71,60,"I=0.1, mixed constants",O5,Approximate,D57,,,"benzoic acid, 2-amino-4-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Anthranilic acid, 4-methoxy",serjeant,,A,60 (assumed), +serjeant4299,COc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.37,25,"C=0.00035, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant4299,COc1ccc(N)c(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.57,25,"C=0.00035, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-5-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant4300,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKaH1,2.24,,Conditions not stated,O5,,L56,,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant4300,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,4.42,,Conditions not stated,O5,,L56,,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4300,COc1cc(N)ccc1C(=O)O,"InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)",pKa1,5.25,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 4-amino-2-methoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4301,Cc1cc([N+](=O)[O-])cc(C)c1O,"InChI=1S/C8H9NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3",pKa1,7.07,25,C=0.0005,E3bg,Approximate,F16,,,"phenol, 2,6-dimethyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4302,CCOc1ccnc(C(=O)O)c1,"InChI=1S/C8H9NO3/c1-2-12-6-3-4-9-7(5-6)8(10)11/h3-5H,2H2,1H3,(H,10,11)",pKa1,6.62,,C=0.04 or 0.001,E,,K51,,,"2-Pyridinecarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4303,Cn1c(N)nc2c([nH]c(=O)c(=O)n2C)c1=O,"InChI=1S/C8H9N5O3/c1-12-4-3(10-5(14)7(12)16)6(15)13(2)8(9)11-4/h1-2H3,(H2,9,11)(H,10,14)",pKa1,8.75,20,C=0.00005,O5,Approximate,P56,,,"pteridine-4,6,7(3H,5H,8H)-trione, 2-amino-3,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4304,O=P(O)(O)C=Cc1ccccc1,"InChI=1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)",pKa1,2,,not stated C=0.05,E3bg,Uncertain,C38,,,2-phenyl thenylphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4304,O=P(O)(O)C=Cc1ccccc1,"InChI=1S/C8H9O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,9,10,11)",pKa2,7.1,,not stated C=0.05,E3bg,Uncertain,C38,,,2-phenyl thenylphosphonic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4305,CCOC(=O)c1nc(C=O)c(N)[nH]c1=O,"InChI=1S/C8H9N3O4/c1-2-15-8(14)5-7(13)11-6(9)4(3-12)10-5/h3H,2H2,1H3,(H3,9,11,13)",pKa1,6.09,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"Ethyl 5-amino-6-formyl-3,4-dihydro-3-oxopyrazine-2-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4307,S=C(S)NCc1ccccc1,"InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)",pKa1,3.13,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,"T66, T65",,,"methanedithioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-benzyl",serjeant,,A,, +serjeant4307,S=C(S)NCc1ccccc1,"InChI=1S/C8H9NS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10,11)",pKa1,2.99,21,(Compound unstable in acid solution),E,Uncertain,"T66, T65",,,"methanedithioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-benzyl",serjeant,,A,21 (assumed), +serjeant4308,N=C(N)C(O)c1ccccc1,"InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)",pKaH1,10.82,25,"I=0.1 (KCl) +Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"acetamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant4308,N=C(N)C(O)c1ccccc1,"InChI=1S/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)",pKa1,12.52,25,"I=0.1 (KCl) +Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"acetamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4309,NNC(=O)Cc1ccccc1,"InChI=1S/C8H10N2O/c9-10-8(11)6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)",pKa1,3.09,25,Mixed constant(?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4309,NNC(=O)Cc1ccccc1,"InChI=1S/C8H10N2O/c9-10-8(11)6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)",pKa2(NH),13.17,25,Mixed constant(?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4310,Cc1ccc(C(=O)NN)cc1,"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)",pKa1,3.15,25,Mixed constant,E3bg,Uncertain,"T44, T43",,,"benzohydrazide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4310,Cc1ccc(C(=O)NN)cc1,"InChI=1S/C8H10N2O/c1-6-2-4-7(5-3-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)",pKa2(NH),12.75,25,Mixed constant,E3bg,Uncertain,"T44, T43",,,"benzohydrazide, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4311,O=c1nc[nH]c2c1CCCC2,"InChI=1S/C8H10N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)",pKaH1,2.69,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4311,O=c1nc[nH]c2c1CCCC2,"InChI=1S/C8H10N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)",pKa1,9.64,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4312,CCc1c(C)nc2nc[nH]n2c1=O,"InChI=1S/C8H10N4O/c1-3-6-5(2)11-8-9-4-10-12(8)7(6)13/h4H,3H2,1-2H3,(H,9,10,11)",pKa1,6.84,20,I=0.1(KNO3),E3bg,Approximate,O22,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 6-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4313,CCCc1cc(=O)n2[nH]cnc2n1,"InChI=1S/C8H10N4O/c1-2-3-6-4-7(13)12-8(11-6)9-5-10-12/h4-5H,2-3H2,1H3,(H,9,10,11)",pKa1,6.31,20,I=0.1(KNO3),E3bg,Approximate,O22,,,"1,2,4-Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4314,NNC(=O)COc1ccccc1,"InChI=1S/C8H10N2O2/c9-10-8(11)6-12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)",pKa1,2.65,25,Mixed constants (?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4314,NNC(=O)COc1ccccc1,"InChI=1S/C8H10N2O2/c9-10-8(11)6-12-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)",pKa2(NH),12.23,25,Mixed constants (?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4316,COc1ccc(C(=O)NN)cc1,"InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)",pKa1,3.25,25,Mixed constants(?),E3bg,Uncertain,"T43, T44",,,"benzohydrazide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4316,COc1ccc(C(=O)NN)cc1,"InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)",pK(NH),12.83,25,Mixed constants(?),O5,Uncertain,"T43, T44",,,"benzohydrazide, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant4317,CON=C1C=CC(=NO)C=C1C,"InChI=1S/C8H10N2O2/c1-6-5-7(9-11)3-4-8(6)10-12-2/h3-5,11H,1-2H3",pKa1,9.6,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 2-methyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4318,CON=C1C=CC(=NO)C(C)=C1,"InChI=1S/C8H10N2O2/c1-6-5-7(10-12-2)3-4-8(6)9-11/h3-5,11H,1-2H3",pKa1,9.5,not_stated,Mixed constant,O5,Uncertain,D35,,,"1,4-Benzoquinone dioxime, 1-(O-methyl ether), 3-methyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4319,Cc1n[nH]c2c1c(=O)n(C)c(=O)n2C,"InChI=1S/C8H10N4O2/c1-4-5-6(10-9-4)11(2)8(14)12(3)7(5)13/h1-3H3,(H,9,10)",pKa1,9.83,20,C=0.001,E3bg,Approximate,P59,,,"1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, 3,5,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4320,O=S(O)CCc1ccccc1,"InChI=1S/C8H10O2S/c9-11(10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10)",pKa1,1.89,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,"ethanesulfinic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4321,Cc1cccc(S(C)=O)c1O,"InChI=1S/C8H10O2S/c1-6-4-3-5-7(8(6)9)11(2)10/h3-5,9H,1-2H3",pKa1,8.78,25,,E3bg,Approximate,F25,,,"phenol, 2-methyl-6-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4322,CC(C)c1csc(C(=O)O)c1,"InChI=1S/C8H10O2S/c1-5(2)6-3-7(8(9)10)11-4-6/h3-5H,1-2H3,(H,9,10)",pKa1,3.66,25,C=0.01,E3bg,Approximate,O28,,,"2-Thiophenecarboxylic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4323,Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O,"InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)",pKa1,6,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1,3,7-trimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4324,Cn1c(=O)n(C)c2c1c(=O)[nH]c(=O)n2C,"InChI=1S/C8H10N4O3/c1-10-4-5(13)9-7(14)11(2)6(4)12(3)8(10)15/h1-3H3,(H,9,13,14)",pKa1,8.35,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 3,7,9-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4325,CCOC(=O)c1cc(=O)n(C)c(=O)[nH]1,"InChI=1S/C8H10N2O4/c1-3-14-7(12)5-4-6(11)10(2)8(13)9-5/h4H,3H2,1-2H3,(H,9,13)",pKa1,8.18,25,Titrant N(Me)2OH,E3bg,Approximate,J16,,,"Ethyl 1,2,3,6-tetrahydro-1-methyl-2,6-dioxopyrimidine-4-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4326,NC(Cn1ccc(=O)c(O)c1)C(=O)O,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)",pKaH1,2.1,,Conditions not stated,E3d,Uncertain,S98,,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3,DL-Mimosine,serjeant,,AH,, +serjeant4326,NC(Cn1ccc(=O)c(O)c1)C(=O)O,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)",pKa1,7.2,,Conditions not stated,E3d,Uncertain,S98,,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3,DL-Mimosine,serjeant,,A,, +serjeant4326,NC(Cn1ccc(=O)c(O)c1)C(=O)O,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)",pKa2,9.2,,Conditions not stated,E3d,Uncertain,S98,,,"propanoic acid, 2-amino-3-(1,4-dihydro-3-hydroxy-4-oxo-1-pyridyl)-","['OPSIN_name1', 'cirpy_nickname1', 'chemaxon_name1']",3,DL-Mimosine,serjeant,,A,, +serjeant4327,COC(=O)C1=CNC(=O)NC1CC(=O)O,"InChI=1S/C8H10N2O5/c1-15-7(13)4-3-9-8(14)10-5(4)2-6(11)12/h3,5H,2H2,1H3,(H,11,12)(H2,9,10,14)",pKa1,4.3,,No details,,Uncertain,S136,,,"acetic acid, 2-(1,2,3,4-tetrahydro-5-methoxycarbonyl-2-ox-4-pyrimindinyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Pyrimidine, 4-carboxymethyl-1,2,3,4-tetrahydro-5-methoxy-carbonyl-2-oxo",serjeant,,A,, +serjeant4328,S=c1nc[nH]c2c1CCCC2,"InChI=1S/C8H10N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)",pKaH1,1.95,20,"C=0.001, I=0.01, mixed constants",O5,Uncertain,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4328,S=c1nc[nH]c2c1CCCC2,"InChI=1S/C8H10N2S/c11-8-6-3-1-2-4-7(6)9-5-10-8/h5H,1-4H2,(H,9,10,11)",pKa1,8.13,20,"C=0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4329,CSc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)",pKaH2,-0.6,20,"C=0.0001, I=0.01",O6,Uncertain,B138,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4329,CSc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)",pKaH1,3.04,20,"C=0.0001, I=0.01",O5,Approximate,B138,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4329,CSc1nc(C)c2[nH]c(C)nc2n1,"InChI=1S/C8H10N4S/c1-4-6-7(11-5(2)10-6)12-8(9-4)13-3/h1-3H3,(H,9,10,11,12)",pKa1,9.7,20,"C=0.0001, I=0.01",O5,Uncertain,B138,,,"purine, 6,8-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4330,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKaH2,-1.36,20,"C<0.0001, I=0.01",O6,Uncertain,B138,,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4330,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKaH1,2.74,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20 (assumed), +serjeant4330,CSc1nc(C)c2[nH]c(SC)nc2n1,"InChI=1S/C8H10N4S2/c1-4-5-6(11-7(9-4)13-2)12-8(10-5)14-3/h1-3H3,(H,9,10,11,12)",pKa1,7.94,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purine, 2,8-bis(methylthio)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4331,NCCc1ccccc1O,"InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2",pK(OH),9.19,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant4332,NCCc1cccc(O)c1,"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2",pK(OH),9.27,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant4333,NCCc1ccc(O)cc1,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",pK(OH),9.39,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant4334,CN(C)c1ccccc1O,"InChI=1S/C8H11NO/c1-9(2)7-5-3-4-6-8(7)10/h3-6,10H,1-2H3",pKa1,10.62,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-dimethylamino-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4335,CN(C)c1cccc(O)c1,"InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3",pKa1,9.85,25,,E3ag,Approximate,B104,,,"phenol, 3-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4336,CN(C)c1ccc(O)cc1,"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3",pKa1,10.22,25,"I=0.1 (KCl), mixed constant",E3ag,Approximate,B104,,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4336,CN(C)c1ccc(O)cc1,"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3",pKa1,10.1,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4336,CN(C)c1ccc(O)cc1,"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3",pKa1,10.08,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4337,CCN(O)N=Nc1ccccc1,"InChI=1S/C8H11N3O/c1-2-11(12)10-9-8-6-4-3-5-7-8/h3-7,12H,2H2,1H3",pKa1,12.28,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-ethyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4338,Cc1ccccc1N=NN(C)O,"InChI=1S/C8H11N3O/c1-7-5-3-4-6-8(7)9-10-11(2)12/h3-6,12H,1-2H3",pKa1,12.3,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-methyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4339,Cc1ccc(N=NN(C)O)cc1,"InChI=1S/C8H11N3O/c1-7-3-5-8(6-4-7)9-10-11(2)12/h3-6,12H,1-2H3",pKa1,12.52,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-methyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4340,C[S+](C)c1cccc(O)c1,"InChI=1S/C8H10OS/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3/p+1",pKa1,7.67,25,(as the p-bromobenzenesulfonate),E3ag,Approximate,B103,,,"phenol, 3-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4341,C[S+](C)c1ccc(O)cc1,"InChI=1S/C8H10OS/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3/p+1",pKa1,7.3,25,"(as the p-toluenesulfonate) +The same result obtained with the p-bromobenzenesulfonate",E3ag,Approximate,B103,,,"phenol, 4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4342,CP(C)c1cccc(O)c1,"InChI=1S/C8H11OP/c1-10(2)8-5-3-4-7(9)6-8/h3-6,9H,1-2H3",pKaH1,5.89,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 3-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4342,CP(C)c1cccc(O)c1,"InChI=1S/C8H11OP/c1-10(2)8-5-3-4-7(9)6-8/h3-6,9H,1-2H3",pKa1,9.66,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 3-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4343,CP(C)c1ccc(O)cc1,"InChI=1S/C8H11OP/c1-10(2)8-5-3-7(9)4-6-8/h3-6,9H,1-2H3",pKaH1,6.75,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 4-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4343,CP(C)c1ccc(O)cc1,"InChI=1S/C8H11OP/c1-10(2)8-5-3-7(9)4-6-8/h3-6,9H,1-2H3",pKa1,9.41,25,Mixed constants,E3bg,Approximate,T62,,,"phenol, 4-dimethylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4345,NCCc1cccc(O)c1O,"InChI=1S/C8H11NO2/c9-5-4-6-2-1-3-7(10)8(6)11/h1-3,10-11H,4-5,9H2",pKa1,8.6,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-(2-aminoethyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4346,O=C(O)C#CCN1CCCC1,"InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)",pKaH1,1.76,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-pyrrolidin-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4346,O=C(O)C#CCN1CCCC1,"InChI=1S/C8H11NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-2,5-7H2,(H,10,11)",pKa1,8.25,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-pyrrolidin-1-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4347,N#CC1CCC(C(=O)O)CC1,"InChI=1S/C8H11NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-4H2,(H,10,11)",pKa1,4.48,25,C=0.01,E3bg,Approximate,S69,,,"cyclohexanecarboxylic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4348,COc1ccc(N=NN(C)O)cc1,"InChI=1S/C8H11N3O2/c1-11(12)10-9-7-3-5-8(13-2)6-4-7/h3-6,12H,1-2H3",pKa1,12.69,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-methoxyphenyl)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4349,O=C(O)C12CCC(Br)(CC1)C2,"InChI=1S/C8H11BrO2/c9-8-3-1-7(5-8,2-4-8)6(10)11/h1-5H2,(H,10,11)",pKa1,4.356,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4350,CC(C)CC(=O)CC(=O)C(F)(F)F,"InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3",pKa1,6.5,,room temp,E3bg,Uncertain,R19,,,"2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4351,O=C(O)C#CCN1CCOCC1,"InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)",pKaH1,1.79,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4351,O=C(O)C#CCN1CCOCC1,"InChI=1S/C8H11NO3/c10-8(11)2-1-3-9-4-6-12-7-5-9/h3-7H2,(H,10,11)",pKa1,5.57,20,Mixed constants,E3bg,Uncertain,B39,,,"2-Butynoic acid, 4-morpholino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4352,NC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",pKaH1,3.3,25,"I=0.06 (KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Noradrenaline,serjeant,,AH,, +serjeant4352,NC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",pKa1,8.82,25,"I=0.06 (KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Noradrenaline,serjeant,,A,, +serjeant4352,NC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",pKa2((-) isomer),9.98,25,"I=0.06 (KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 2-amino-1-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Noradrenaline,serjeant,,A,, +serjeant4353a,ON1C([C@H]2[C@@H](C1=O)CCCC2)=O,"InChI=1S/C8H11NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h5-6,12H,1-4H2/t5-,6+",pKa1,6,30,,E3bg,Uncertain,S117,,,"hexahydrophthalimide, N-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4354,Cc1cc(O)[nH]c(=O)c1CCO,"InChI=1S/C8H11NO3/c1-5-4-7(11)9-8(12)6(5)2-3-10/h4,10H,2-3H2,1H3,(H2,9,11,12)",pKaH1,0.34,20,"C=0.0001, I=0.01",O6,Uncertain,S100,,,"pyridin-2(1H)-one, 6-hydroxy-3-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4354,Cc1cc(O)[nH]c(=O)c1CCO,"InChI=1S/C8H11NO3/c1-5-4-7(11)9-8(12)6(5)2-3-10/h4,10H,2-3H2,1H3,(H2,9,11,12)",pKa1,5.48,20,"C=0.0001, I=0.01",O5,Approximate,S100,,,"pyridin-2(1H)-one, 6-hydroxy-3-(2-hydroxyethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4355,O=P(O)(O)CCc1ccccc1,"InChI=1S/C8H11O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)",pKa1,2.55,not_stated,Probably mixed constants,E3 (?),,M51,,,"ethylphosphonic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4355,O=P(O)(O)CCc1ccccc1,"InChI=1S/C8H11O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)",pKa2,7.83,not_stated,Probably mixed constants,E3 (?),,M51,,,"ethylphosphonic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4356,CCOC(=O)C1=C(O)CN(C)C1=O,"InChI=1S/C8H11NO4/c1-3-13-8(12)6-5(10)4-9(2)7(6)11/h10H,3-4H2,1-2H3",pKa1,2.55,,Conditions not stated,O5,Uncertain,M109,,,Ethyl 4-hydroxy-1-methyl-2-oxo-3-pyrroline-3-carboxylate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4357,CC(=O)ONc1cc(=O)n(C)c(=O)n1C,"InChI=1S/C8H11N3O4/c1-5(12)15-9-6-4-7(13)11(3)8(14)10(6)2/h4,9H,1-3H3",pKa1,7.01,20,C=0.001,E3bg,Approximate,P51,,,"pyrimidine-2,4(1H,3H)-dione, 6-acetoxyamino-1,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4358,O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1",pKa1,6.7,25,C=0.001,E3bg,Approximate,G62,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-(B-D-ribofuranosyl)-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,6-Azauridine,serjeant,,A,, +serjeant4358,O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1",pKa1,6.7,25,Titrant (CH3)4NOH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 2-(B-D-ribofuranosyl)-","['OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,6-Azauridine,serjeant,,A,, +serjeant4359,NC(CS)c1ccccc1,"InChI=1S/C8H11NS/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKaH1,7.18,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4359,NC(CS)c1ccccc1,"InChI=1S/C8H11NS/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",pKa1,9.98,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4360,O=C(O)C#CCN1CCNCC1,"InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)",pKaH1,2.78,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperazino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4360,O=C(O)C#CCN1CCNCC1,"InChI=1S/C8H12N2O2/c11-8(12)2-1-5-10-6-3-9-4-7-10/h9H,3-7H2,(H,11,12)",pKa1,9.28,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperazino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4362,CN(C)C(=O)N=CC=CC=CO,"InChI=1S/C8H12N2O2/c1-10(2)8(12)9-6-4-3-5-7-11/h3-7,11H,1-2H3",pKaH1,-1.8,25,,KIN,Uncertain,J14,,,"2,4-Diazanona-4,6,8-trien-3-one, 9-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4362,CN(C)C(=O)N=CC=CC=CO,"InChI=1S/C8H12N2O2/c1-10(2)8(12)9-6-4-3-5-7-11/h3-7,11H,1-2H3",pKa1,12,25,,KIN,Uncertain,J14,,,"2,4-Diazanona-4,6,8-trien-3-one, 9-hydroxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.019,25,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.89,25,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.91,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.85,not_stated,,O5,Uncertain,F32,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa2,12.7,not_stated,,O5,Uncertain,F32,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.169,15,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.093,20,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.95,30,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.878,35,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.806,40,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.738,45,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.675,50,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.23,0,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.18,5,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.11,10,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,8.03,15,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.96,20,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.82,30,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.75,35,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.68,40,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.63,45,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.59,50,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.54,55,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4363,CCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",pKa1,7.5,60,,"C2, R1d",Uncertain,S121,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Barbital,serjeant,,A,, +serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKaH1,2.66,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,AH,, +serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKa1,6.77,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,A,, +serjeant4365,NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1",pKa2,8.24,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3-Azapentanoic acid, 5-amino-2-(4-imidazolyl)methy-1-4-oxo-",['manual_inconsistent'],1,Glycyl-L-histidine,serjeant,,A,, +serjeant4366,CP(=O)(O)c1ccc(P(C)(=O)O)cc1,"InChI=1S/C8H12O4P2/c1-13(9,10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3,(H,9,10)(H,11,12)",pKa1,2.67,,Conditions not stated,E3d,Uncertain,E28,,,"1,4-Phenylenebis(methylphosphinic acid)","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4367a,O=C(NO)C1C2CCC(O2)C1C(=O)NO,"InChI=1S/C8H12N2O5/c11-7(9-13)5-3-1-2-4(15-3)6(5)8(12)10-14/h3-6,13-14H,1-2H2,(H,9,11)(H,10,12)",pKa1,9.3,30,,E3bg,Uncertain,S117,,,"7-Oxabicyclo[2.2.1]heptane-2,3-dicarbohydroxamic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4368,S=C1NC(=S)C2(CCCCC2)N1,"InChI=1S/C8H12N2S2/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12)",pKa1,10.05,,Mixed constant,O5,Uncertain,E3,,,"1,3-Diazaspiro[4.5)decane-2,4-dithione","['OPSIN_name1', 'pubchem_name1']",2,,serjeant,,A,, +serjeant4369,CCNc1nc(=O)n(C)cc1C,"InChI=1S/C8H13N3O/c1-4-9-7-6(2)5-11(3)8(12)10-7/h5H,4H2,1-3H3,(H,9,10,12)",pKa1,4.58,20,,O5,Uncertain,K65,,,"pyrimidin-2(1H)-one, 4-ethylamino-1,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4370,CC1(C)C(=O)NC(=O)C1(C)C,"InChI=1S/C8H13NO2/c1-7(2)5(10)9-6(11)8(7,3)4/h1-4H3,(H,9,10,11)",pKa1,9.7,,Conditions not stated,E3bg,Uncertain,C62,,,"2,5-Pyrrolidinedione, 3,3,4,4-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4371,CCCCCc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C8H13N3O2/c1-2-3-4-5-6-7(12)9-8(13)11-10-6/h2-5H2,1H3,(H2,9,11,12,13)",pKa1,7.42,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4372,CC1C=C(C(=O)O)N(O)C1(C)C,"InChI=1S/C8H13NO3/c1-5-4-6(7(10)11)9(12)8(5,2)3/h4-5,12H,1-3H3,(H,10,11)",pKa1,2.85,,Conditions not stated,E3bg,Uncertain,B101,,,"2-Pyrroline-2-carboxylic acid, 1-hydroxy-4,5,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4374,CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6/c1-8(2,7(14)15)9(3-5(10)11)4-6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)",pKaH1,1.51,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-(1-carboxy-1-methyl)ethyl-",['manual_no_smiles'],1,"Iminodiacetic acid, N-(1-carboxy-1-methyl)ethyl",serjeant,,AH,, +serjeant4374,CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6/c1-8(2,7(14)15)9(3-5(10)11)4-6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.52,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxy-1-methyl)ethyl-",['manual_no_smiles'],1,"Iminodiacetic acid, N-(1-carboxy-1-methyl)ethyl",serjeant,,A,20 (assumed), +serjeant4374,CC(C)(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6/c1-8(2,7(14)15)9(3-5(10)11)4-6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)",pKa2,11.86,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxy-1-methyl)ethyl-",['manual_no_smiles'],1,"Iminodiacetic acid, N-(1-carboxy-1-methyl)ethyl",serjeant,,A,20 (assumed), +serjeant4375,CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C8H13NO6/c1-8(9(14)15,4-2-6(10)11)5-3-7(12)13/h2-5H2,1H3,(H,10,11)(H,12,13)",pKa1,3.9,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4375,CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-],"InChI=1S/C8H13NO6/c1-8(9(14)15,4-2-6(10)11)5-3-7(12)13/h2-5H2,1H3,(H,10,11)(H,12,13)",pKa2,5.46,21,"C=0.01, mixed constants",E3bg,Uncertain,N37,,,"heptanedioic acid, 4-methyl-4-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4376,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,"InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1",pKa2,4.4,,"Conditions not stated +On titration the compound is said to undergo base catalyzed 1,3 O->N acyl transfer to 2-(2-hydroxyethyl)-4-oxo-3-azaheptanedioic acid",E3bg,Very uncertain,F23,,,"5-Oxanonanedioic acid, 2-amino-6-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,O-Succinylhomoserine,serjeant,,A,, +serjeant4376,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,"InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1",pKa3,9.5,,"Conditions not stated +On titration the compound is said to undergo base catalyzed 1,3 O->N acyl transfer to 2-(2-hydroxyethyl)-4-oxo-3-azaheptanedioic acid",E3bg,Very uncertain,F23,,,"5-Oxanonanedioic acid, 2-amino-6-oxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,O-Succinylhomoserine,serjeant,,A,, +serjeant4377a,[C@@H]1([C@H](CCCC1)C(=O)NO)C(=O)NO,"InChI=1S/C8H14N2O4/c11-7(9-13)5-3-1-2-4-6(5)8(12)10-14/h5-6,13-14H,1-4H2,(H,9,11)(H,10,12)/t5-,6+",pKa1,9.75,30,,E3bg,Uncertain,S117,,,"1,2-Cyclohexanedicarbohydroxamic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4378,CCOC(=O)CSC(C)(C)C(=O)O,"InChI=1S/C8H14O4S/c1-4-12-6(9)5-13-8(2,3)7(10)11/h4-5H2,1-3H3,(H,10,11)",pKa1,4.59,25,C=0.00075,E3bg,Approximate,S93,,,"3-Thiapentanoic acid, 5-ethoxy-2,2-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant4379,CCOC(=O)C(C)SC(C)C(=O)O,"InChI=1S/C8H14O4S/c1-4-12-8(11)6(3)13-5(2)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)",pKa1,3.76,25,C=0.00075,E3bg,Approximate,S93,,,"3-Thiapentanoic acid, 5-ethoxy-2,4-dimethyl-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant4382,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.17,25,I=0.1,E3bg,Approximate,N12,Thermodynamic quantities are also given,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-",['manual_inconsistent'],1,Tetraglycine,serjeant,,AH,, +serjeant4382,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.88,25,I=0.1,E3bg,Approximate,N12,Thermodynamic quantities are also given,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-",['manual_inconsistent'],1,Tetraglycine,serjeant,,A,, +serjeant4382,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKaH1,3.24,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-",['manual_inconsistent'],1,Tetraglycine,serjeant,,AH,, +serjeant4382,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)",pKa1,7.89,24.9,"I=0.1(KNO3), concentration constants",E3bg,Approximate,K27,,,"3,6,9-Triazaundecanoic acid, 11-amino-4,7,10-trioxo-",['manual_inconsistent'],1,Tetraglycine,serjeant,,A,, +serjeant4383,O=[N+]([O-])C(CN(C1CCCCC1)[N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C8H14N4O6/c13-10(14)8(11(15)16)6-9(12(17)18)7-4-2-1-3-5-7/h7-8H,1-6H2",pKa1,3.55,20,,O5,Approximate,T58a,,,"ethylamine, N-cyclohexyl-N,2,2-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4384,CCN1CCCCC1C(=O)O,"InChI=1S/C8H15NO2/c1-2-9-6-4-3-5-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)",pKa1,2.04,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 1-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4385,O=C(O)CCN(CCO)CCC(=O)O,"InChI=1S/C8H15NO5/c10-6-5-9(3-1-7(11)12)4-2-8(13)14/h10H,1-6H2,(H,11,12)(H,13,14)",pKaH1,3.93,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,C25,,,"4-Azaheptanedioic acid, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"3,3'-Iminodipropanoic acid N-(2-hydroxyethyl)",serjeant,,AH,, +serjeant4385,O=C(O)CCN(CCO)CCC(=O)O,"InChI=1S/C8H15NO5/c10-6-5-9(3-1-7(11)12)4-2-8(13)14/h10H,1-6H2,(H,11,12)(H,13,14)",pKa1,8.91,30,"I=0.1 (KCl), concentration constants",E3bg,Approximate,C25,,,"4-Azaheptanedioic acid, 4-(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"3,3'-Iminodipropanoic acid N-(2-hydroxyethyl)",serjeant,,A,, +serjeant4386,CC(C)(C)NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C8H15N3O5/c1-8(2,3)9-6(12)4-5-7(10(13)14)11(15)16/h7H,4-5H2,1-3H3,(H,9,12)",pKa1,4.43,20,,O5,Approximate,T58a,,,"butanamide, N-tert-butyl-4,4-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4387,CCCCCCCOC(=S)S,"InChI=1S/C8H16OS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H,10,11)",pKa1,3.62,,,,,H27,,,"methanedithioic acid, heptyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, heptyl",serjeant,,A,, +serjeant4388,CCN(CC)CC(=NO)C(C)=O,"InChI=1S/C8H16N2O2/c1-4-10(5-2)6-8(9-12)7(3)11/h12H,4-6H2,1-3H3",pKaH1,6.9,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)",E,,U9,,,"2-Butanone, 4-diethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4388,CCN(CC)CC(=NO)C(C)=O,"InChI=1S/C8H16N2O2/c1-4-10(5-2)6-8(9-12)7(3)11/h12H,4-6H2,1-3H3",pKa1,11.2,25,"C=0.0025-0.005, I=0.1(KNO3) (probably a mixed constant)",E,,U9,,,"2-Butanone, 4-diethylamino-3-hydroxyimino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4389,CCCCCCSCC(=O)O,"InChI=1S/C8H16O2S/c1-2-3-4-5-6-11-7-8(9)10/h2-7H2,1H3,(H,9,10)",pKa1,3.758,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, hexylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4390,CC(NCCNC(C)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)",pKaH1,6.69,20,I=0.1(KCl),E3bg,Approximate,I18,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,,AH,, +serjeant4390,CC(NCCNC(C)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)",pKa1,9.58,20,I=0.1(KCl),E3bg,Approximate,I18,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,,A,, +serjeant4390,CC(NCCNC(C)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)",pKaH1,6.59,20,I=0.1(KNO3),E,,M25,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,,AH,, +serjeant4390,CC(NCCNC(C)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)",pKa1,9.48,20,I=0.1(KNO3),E,,M25,,,"3,6-Diazaoctanedioic acid, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"2,2'-(Ethylenediimino)dipropanoic acid)",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,6.047,20,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,10.068,20,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,6.294,0,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,6.169,10,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,5.926,30,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa1,9.684,40,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,10.446,0,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,10.268,10,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,9.882,30,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4391,CN(CCN(C)CC(=O)O)CC(=O)O,"InChI=1S/C8H16N2O4/c1-9(5-7(11)12)3-4-10(2)6-8(13)14/h3-6H2,1-2H3,(H,11,12)(H,13,14)",pKa2,5.803,40,,O3,Reliable,E1,Thermodynamic quantities are derived from the results,,"3,6-Diazaoctanedioic acid, 3,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N,N'-diacetic acid, N,N'-dimethyl",serjeant,,A,, +serjeant4392,CCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C8H16N2O4/c1-2-3-4-5-6-7-8(9(11)12)10(13)14/h8H,2-7H2,1H3",pKa1,5.5,not_stated,Extrapolated from values in ethanol/water,E3bg,Uncertain,N36,,,"octane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol/water +serjeant4393,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKaH2,1.84,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4393,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKaH1,2.62,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4393,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKa1,9.23,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4393,NC(CCCCC(N)C(=O)O)C(=O)O,"InChI=1S/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",pKa2,9.89,20,"I=0.15(NaClO4), concentration constants","E3bg, R3d",Approximate,H22,,,"octanedioic acid, 2,7-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4394,CCN(CC)CC(=NO)C(C)=NO,"InChI=1S/C8H17N3O2/c1-4-11(5-2)6-8(10-13)7(3)9-12/h12-13H,4-6H2,1-3H3",pKa1,8.55,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-diethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4394,CCN(CC)CC(=NO)C(C)=NO,"InChI=1S/C8H17N3O2/c1-4-11(5-2)6-8(10-13)7(3)9-12/h12-13H,4-6H2,1-3H3",pKa2,10.75,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-diethylamino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4395,NCC(S)C1CCCCC1,"InChI=1S/C8H17NS/c9-6-8(10)7-4-2-1-3-5-7/h7-8,10H,1-6,9H2",pKa1,8.5,25,"C=0.01, mixed constant",E3bg,Approximate,B147,,,"ethanethiol, 2-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4396,CCCCCCCNC(=S)S,"InChI=1S/C8H17NS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H2,9,10,11)",pKa1,3.29,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-heptyl",serjeant,,A,, +serjeant4396,CCCCCCCNC(=S)S,"InChI=1S/C8H17NS2/c1-2-3-4-5-6-7-9-8(10)11/h2-7H2,1H3,(H2,9,10,11)",pKa1,3.26,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, heptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-heptyl",serjeant,,A,21 (assumed), +serjeant4397,CC(=NO)C(C)(C)NC(C)C,"InChI=1S/C8H18N2O/c1-6(2)9-8(4,5)7(3)10-11/h6,9,11H,1-5H3",pKa1,9.16,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-isopropylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4398,CCCNC(C)(C)C(C)=NO,"InChI=1S/C8H18N2O/c1-5-6-9-8(3,4)7(2)10-11/h9,11H,5-6H2,1-4H3",pKa1,9.09,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-methyl-3-propylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4399,CCCCCC(N)CNC(=S)S,"InChI=1S/C8H18N2S2/c1-2-3-4-5-7(9)6-10-8(11)12/h7H,2-6,9H2,1H3,(H2,10,11,12)",pKa1,2.95,21,"C=0.01-0.00001, - concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, 2-aminoheptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-2-aminoheptyl,serjeant,,A,, +serjeant4399,CCCCCC(N)CNC(=S)S,"InChI=1S/C8H18N2S2/c1-2-3-4-5-7(9)6-10-8(11)12/h7H,2-6,9H2,1H3,(H2,10,11,12)",pKa1,2.8,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, 2-aminoheptylamino-","['OPSIN_name1', 'chemaxon_name1']",2,Dithiocarbamic acid N-2-aminoheptyl,serjeant,,A,21 (assumed), +serjeant4400,CCCCP(=O)(O)CCCC,"InChI=1S/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,3.39,20,C=0.0004-0.05 concentration constant,C2,Approximate,K63,,,Dibutylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,, +serjeant4400,CCCCP(=O)(O)CCCC,"InChI=1S/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,3.29,20,"C=0.001 or 0.0001, I=0.1 or 1.0(NaClO4), concentration constant",DIS,Uncertain,K55,,,Dibutylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,20+2, +serjeant4400,CCCCP(=O)(O)CCCC,"InChI=1S/C8H19O2P/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,3.5,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Dibutylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1']",3,,serjeant,,A,,7% ethanol +serjeant4401,CC(C)CP(=O)(O)CC(C)C,"InChI=1S/C8H19O2P/c1-7(2)5-11(9,10)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,10)",pKa1,3.7,not_stated,"C=0.005, I<0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Di-isobutylphosphinic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol +serjeant4402,CCCCOP(=O)(O)OCCCC,"InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,1,25,"I=0.1 and 1.0(NaClO4), concentration constant",DIS,Uncertain,D77,,,Dibutyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4402,CCCCOP(=O)(O)OCCCC,"InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)",pKa1,1.72,25,"m=0.04, mixed constant",E3bg,Uncertain,K67,,,Dibutyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4403,CCCCP(=S)(S)CCCC,"InChI=1S/C8H19PS2/c1-3-5-7-9(10,11)8-6-4-2/h3-8H2,1-2H3,(H,10,11)",pKa1,1.79,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Dibutylphosphinodithioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol +serjeant4404,CCCCCCCC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C8H20O6P2/c1-2-3-4-5-6-7-8(15(9,10)11)16(12,13)14/h8H,2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)",pKa2,7.45,25,I=0.1,E3bg,Uncertain,C17,,,"1,1-Octanediyidiphosphonic acid",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4404,CCCCCCCC(P(=O)(O)O)P(=O)(O)O,"InChI=1S/C8H20O6P2/c1-2-3-4-5-6-7-8(15(9,10)11)16(12,13)14/h8H,2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)",pKa3,11.9,25,I=0.1,E3bg,Uncertain,C17,,,"1,1-Octanediyidiphosphonic acid",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4405,O=C(c1cccc(Br)c1)C(F)(F)F,"InChI=1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H",pKa1,9.51,25,I=0.1 pK of hydrate,O5,Approximate,S116,,,"acetophenone, 3-bromo-α,α,α-trifluoro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4406,O=C(c1cccc([N+](=O)[O-])c1)C(F)(F)F,"InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H",pKa1,9.18,25,I=0.1 pK of hydrate,O5,Approximate,S116,,,"acetophenone, α,α,α-trifluoro-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4407,O=C1NC(=S)SC1=Cc1ccco1,"InChI=1S/C8H5NO2S2/c10-7-6(13-8(12)9-7)4-5-2-1-3-11-5/h1-4H,(H,9,10,12)",pKa1,6.37,20,I=0.1(NaClO4),O5,Approximate,N17,,,"thiazolidin-4-one, 5-furfurylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4408,O=C(CC(=O)C(F)(F)F)c1cccs1,"InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2",pKa1,6.53,25,I=1.0,E3bg,Uncertain,P36,,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4408,O=C(CC(=O)C(F)(F)F)c1cccs1,"InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2",pKa1,6.2,25,I=1.0,E3bg,Uncertain,R19,,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,room temp., +serjeant4409,O=C(CC(=O)C(F)(F)F)c1ccc[se]1,"InChI=1S/C8H5F3O2Se/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2",pKa1,6.32,25,I=1.0,E3bg,Uncertain,P36,,,"1,3-Butanedione, 4,4,4-trifluoro-1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4410,S=c1[nH]nc(-c2ccccc2)o1,"InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)",pKa1,4.27,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,3,4-Oxadiazole-2(3H)-thione, 5-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4411,OC(c1cccc(Br)c1)C(F)(F)F,"InChI=1S/C8H6BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H",pKa1,11.5,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 1-(3-bromophenyl)-2,2,2-trifluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4412,O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1,"InChI=1S/C8H6N4O2S/c13-5-1-7(11-3-9-5)15-8-2-6(14)10-4-12-8/h1-4H,(H,9,11,13)(H,10,12,14)",pKa1,7.2,,C=0.0025,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-(1,4-dihydro-4-oxopyrimidin-6-yl)thio-",['manual_inconsistent'],1,Bis(4-hydroxypyrimidin-6-yl)sulfide,serjeant,,A,, +serjeant4412,O=c1cc(Sc2cc(=O)nc[nH]2)[nH]cn1,"InChI=1S/C8H6N4O2S/c13-5-1-7(11-3-9-5)15-8-2-6(14)10-4-12-8/h1-4H,(H,9,11,13)(H,10,12,14)",pKa2,8.48,,C=0.0025,E3bg,Approximate,B130,,,"pyrimidin-4(1H)-one, 6-(1,4-dihydro-4-oxopyrimidin-6-yl)thio-",['manual_inconsistent'],1,Bis(4-hydroxypyrimidin-6-yl)sulfide,serjeant,,A,, +serjeant4413,O=[N+]([O-])c1cccc(C(O)C(F)(F)F)c1,"InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H",pKa1,11.23,25,I=0.1 mixed constant,O5,Approximate,S116,,,"ethanol, 2,2,2,trifluoro-1-(3-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4414,O=C(CBr)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C8H6BrNO4/c9-4-8(12)5-1-2-7(11)6(3-5)10(13)14/h1-3,11H,4H2",pKa1,4.7,25,"I=0.05, 2.5% acetonitrile, mixed constant",O5,Uncertain,F48,,,"acetophenone, α-bromo-4-hydroxy-3-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4416,Cc1nc2c(Cl)ncnc2n(C)c1=O,"InChI=1S/C8H7ClN4O/c1-4-8(14)13(2)7-5(12-4)6(9)10-3-11-7/h3H,1-2H3",pKa1,12.5,20,"C=0.00004, 0.1M buffer",O5,Uncertain,J4,,,"pteridin-7(8H)-one, 4-chloro-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4417,O=C(O)CSc1ccccc1Cl,"InChI=1S/C8H7ClO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.23,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4418,O=C(O)CSc1cccc(Cl)c1,"InChI=1S/C8H7ClO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.3,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4418,O=C(O)CSc1cccc(Cl)c1,"InChI=1S/C8H7ClO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.6,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4419,O=C(O)CSc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.33,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4419,O=C(O)CSc1ccc(Cl)cc1,"InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.53,25,C=0.01,E3bg,Approximate,P13,,,"acetic acid, 2-(4-chlorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4420,O=C(O)C[Se]c1ccccc1Cl,"InChI=1S/C8H7ClO2Se/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.57,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4421,O=C(O)C[Se]c1cccc(Cl)c1,"InChI=1S/C8H7ClO2Se/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.64,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4422,O=C(O)C[Se]c1ccc(Cl)cc1,"InChI=1S/C8H7ClO2Se/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.68,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-chlorophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4423,O=C(O)CSc1cccc(Br)c1,"InChI=1S/C8H7BrO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.53,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4424,O=C(O)CSc1ccc(Br)cc1,"InChI=1S/C8H7BrO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.33,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-bromophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4424,O=C(O)CSc1ccc(Br)cc1,"InChI=1S/C8H7BrO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.54,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-bromophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4425,O=C(O)C[Se]c1ccccc1Br,"InChI=1S/C8H7BrO2Se/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.58,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-bromophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4426,O=C(O)C[Se]c1ccc(Br)cc1,"InChI=1S/C8H7BrO2Se/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.7,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-bromophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4427,O=C(O)CSc1cccc(F)c1,"InChI=1S/C8H7FO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.513,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-fluorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4428,O=C(O)CSc1ccc(F)cc1,"InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,3.584,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-fluorophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4429,O=C(O)CS(=O)c1cccc(Cl)c1,"InChI=1S/C8H7ClO3S/c9-6-2-1-3-7(4-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.663,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4430,O=C(O)CS(=O)c1ccc(Cl)cc1,"InChI=1S/C8H7ClO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.664,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4431,O=C(O)CS(=O)c1cccc(Br)c1,"InChI=1S/C8H7BrO3S/c9-6-2-1-3-7(4-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.674,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4432,O=C(O)CS(=O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.657,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-bromophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4433,O=C(O)CS(=O)c1cccc(F)c1,"InChI=1S/C8H7FO3S/c9-6-2-1-3-7(4-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.675,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-fluorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4434,O=C(O)CS(=O)c1ccc(F)cc1,"InChI=1S/C8H7FO3S/c9-6-1-3-7(4-2-6)13(12)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.653,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-fluorophenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4435,O=C(O)CSc1ccccc1[N+](=O)[O-],"InChI=1S/C8H7NO4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.1,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-nitrophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4436,O=C(O)CSc1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.4,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4437,O=C(O)CSc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.09,20,"C=0.001, I=0.1(KNO2), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-nitrophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4437,O=C(O)CSc1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.375,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4438,O=S(=O)(O)Oc1c[nH]c2ccccc12,"InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)",pK(NH),15.23,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,3-Indolyl hydrogen sulfate,"['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",3,3-Indoxyl sulfate,serjeant,,other,,KOH +serjeant4439,O=C(O)C[Se]c1ccccc1[N+](=O)[O-],"InChI=1S/C8H7NO4Se/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.42,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4440,O=C(O)C[Se]c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO4Se/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.55,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4441,O=C(O)C[Se]c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO4Se/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,3.43,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-nitrophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4442,O=C(O)CS(=O)(=O)c1cccc(Cl)c1,"InChI=1S/C8H7ClO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.454,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-chlorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4443,O=C(O)CS(=O)(=O)c1ccc(Cl)cc1,"InChI=1S/C8H7ClO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.424,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-chlorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4444,O=C(O)CS(=O)(=O)c1cccc(Br)c1,"InChI=1S/C8H7BrO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.523,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-bromophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4445,O=C(O)CS(=O)(=O)c1ccc(Br)cc1,"InChI=1S/C8H7BrO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.519,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-bromophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4446,O=C(O)CS(=O)(=O)c1cccc(F)c1,"InChI=1S/C8H7FO4S/c9-6-2-1-3-7(4-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.432,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-fluorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4447,O=C(O)CS(=O)(=O)c1ccc(F)cc1,"InChI=1S/C8H7FO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)",pKa1,2.479,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-fluorophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4448,O=C(O)C[SH](=O)(O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H9NO6S/c10-8(11)5-16(14,15)7-3-1-2-6(4-7)9(12)13/h1-4,16H,5H2,(H,10,11)(H,14,15)",pKa1,2.624,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenyl)sulfino-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4449,O=C(O)C[SH](=O)(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H9NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4,16H,5H2,(H,10,11)(H,14,15)",pKa1,2.586,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenyl)sulfino-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4450,O=C(O)CS(=O)(=O)c1cccc([N+](=O)[O-])c1,"InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,2.362,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-nitrophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4451,O=C(O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H7NO6S/c10-8(11)5-16(14,15)7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)",pKa1,2.33,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-nitrophenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4452,Cc1[nH+]ccc2sccc12.[Cl-],"InChI=1S/C8H7NS.ClH/c1-6-7-3-5-10-8(7)2-4-9-6;/h2-5H,1H3;1H",pKa1,6.17,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4453,Cc1[nH+]ccc2ccsc12.[Cl-],"InChI=1S/C8H7NS.ClH/c1-6-8-7(2-4-9-6)3-5-10-8;/h2-5H,1H3;1H",pKa1,5.81,20,,E3bg,Uncertain,D51,,,"thieno[2,3-c]pyridinium chloride, 7-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4454,O=c1[nH]c(Cl)cc2c1CCC2,"InChI=1S/C8H8ClNO/c9-7-4-5-2-1-3-6(5)8(11)10-7/h4H,1-3H2,(H,10,11)",pKaH1,0.13,20,C=0.00005,O5,Uncertain,S74,,,"3-Azabicyclo[4.3.0]nona-1(6),4-dien-2-one, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,"5H-1-Pyrindin-1(2H)-one, 3-chloro-6,7-dihydro-; 3-chloro-6,7-dihydro-5H-1-Pyrindin-1(2H)-one",serjeant,,AH,, +serjeant4454,O=c1[nH]c(Cl)cc2c1CCC2,"InChI=1S/C8H8ClNO/c9-7-4-5-2-1-3-6(5)8(11)10-7/h4H,1-3H2,(H,10,11)",pKa1,8.53,20,C=0.00005,O5,Uncertain,S74,,,"3-Azabicyclo[4.3.0]nona-1(6),4-dien-2-one, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,"5H-1-Pyrindin-1(2H)-one, 3-chloro-6,7-dihydro-; 3-chloro-6,7-dihydro-5H-1-Pyrindin-1(2H)-one",serjeant,,A,, +serjeant4455,Cc1nc2cnc(=S)[nH]c2n(C)c1=O,"InChI=1S/C8H8N4OS/c1-4-7(13)12(2)6-5(10-4)3-9-8(14)11-6/h3H,1-2H3,(H,9,11,14)",pKa1,6.15,20,C=0.0025,E3bg,Approximate,J4,,,"pteridin-7(8H)-one, 1,2-dihydro-6,8-dimethyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4456,CC(=O)Nc1ccc(O)c(Cl)c1,"InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,1H3,(H,10,11)",pKa1,8.2,25,"C=0.0001-0.0002 I=0.1, mixed constant",O5,Approximate,S76,,,"acetamide, N-(3-chloro-4-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4457,CSc1nc2[nH]c(=O)cnc2c(=O)n1C,"InChI=1S/C8H8N4O2S/c1-12-7(14)5-6(11-8(12)15-2)10-4(13)3-9-5/h3H,1-2H3,(H,10,13)",pKa1,6.47,20,C=0.001015,E3bg,Approximate,P47,,,"pteridine-4,7(3H,8H)-dione, 3-methyl-2-thiomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4458,O=C(COc1ccc(Cl)cc1)NO,"InChI=1S/C8H8ClNO3/c9-6-1-3-7(4-2-6)13-5-8(11)10-12/h1-4,12H,5H2,(H,10,11)",pKa1,8.75,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"acetohydroxamic acid, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4460,CN(C=O)c1ccccc1S,"InChI=1S/C8H9NOS/c1-9(6-10)7-4-2-3-5-8(7)11/h2-6,11H,1H3",pKa1,5.65,25,I=0.01,O5,Uncertain,V13,,,"benzenethiol, 2-(N-formyl-N-methyl)amino-",['manual_no_smiles'],1,,serjeant,,A,25+0.5, +serjeant4461,Nc1ccc(SCC(=O)O)cc1,"InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)",pKaH1,3.1,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(4-aminophenyl)thio-",['manual_inconsistent'],1,,serjeant,,AH,, +serjeant4461,Nc1ccc(SCC(=O)O)cc1,"InChI=1S/C8H9NO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)",pKa1,4.59,20,"C=0.001, I=0.1(KNO2), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(4-aminophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4462,NNC(=O)COc1ccc(Cl)cc1,"InChI=1S/C8H9ClN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)",pKa1,2.81,25,mixed constants (?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4462,NNC(=O)COc1ccc(Cl)cc1,"InChI=1S/C8H9ClN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)",pK(NH),12.19,25,mixed constants (?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2-(4-chlorophenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant4463,C[n+]1cccc(C(=O)C=NO)c1.[I-],"InChI=1S/C8H8N2O2.HI/c1-10-4-2-3-7(6-10)8(11)5-9-12;/h2-6H,1H3;1H",pKa1,7.2,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"1-Methylpyridinium iodide, 3-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4463,C[n+]1cccc(C(=O)C=NO)c1.[I-],"InChI=1S/C8H8N2O2.HI/c1-10-4-2-3-7(6-10)8(11)5-9-12;/h2-6H,1H3;1H",pKa1,7.2,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 3-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4464,C[n+]1ccc(C(=O)C=NO)cc1.[I-],"InChI=1S/C8H8N2O2.HI/c1-10-4-2-7(3-5-10)8(11)6-9-12;/h2-6H,1H3;1H",pKa1,7.1,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 4-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4464,C[n+]1ccc(C(=O)C=NO)cc1.[I-],"InChI=1S/C8H8N2O2.HI/c1-10-4-2-7(3-5-10)8(11)6-9-12;/h2-6H,1H3;1H",pKa1,7.1,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"1-Methylpyridinium iodide, 4-hydroxyiminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4465,O=c1[nH]c(=O)n(C2CCCO2)cc1Cl,"InChI=1S/C8H9ClN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",pKa1,7.87,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-chloro-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4466,O=c1[nH]c(=O)n(C2CCCO2)cc1Br,"InChI=1S/C8H9BrN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",pKa1,8,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-bromo-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4467,O=c1[nH]c(=O)n(C2CCCO2)cc1I,"InChI=1S/C8H9IN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",pKa1,8.17,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-iodo-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4468,O=c1[nH]c(=O)n(C2CCCO2)cc1F,"InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",pKa1,7.8,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-fluoro-1-(2-oxolanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4469,CCN(O)N=Nc1ccccc1Cl,"InChI=1S/C8H10ClN3O/c1-2-12(13)11-10-8-6-4-3-5-7(8)9/h3-6,13H,2H2,1H3",pKa1,11.44,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(2-chlorophenyl)-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4470,CCN(O)N=Nc1ccc(Cl)cc1,"InChI=1S/C8H10ClN3O/c1-2-12(13)11-10-8-5-3-7(9)4-6-8/h3-6,13H,2H2,1H3",pKa1,11.65,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-chlorophenyl)-3-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4471,CSc1nc(C)c2[nH]c(=O)n(C)c2n1,"InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)",pKaH1,2.62,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purin-8(7H)-one, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4471,CSc1nc(C)c2[nH]c(=O)n(C)c2n1,"InChI=1S/C8H10N4OS/c1-4-5-6(11-7(9-4)14-3)12(2)8(13)10-5/h1-3H3,(H,10,13)",pKa1,9.41,20,"C<0.0001, I=0.01",O5,Approximate,B138,,,"purin-8(7H)-one, 6,9-dimethyl-2-methylthio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4472,CSc1nc2nc(SC)n(C)c(=O)c2[nH]1,"InChI=1S/C8H10N4OS2/c1-12-6(13)4-5(11-8(12)15-3)10-7(9-4)14-2/h1-3H3,(H,9,10)",pKaH1,1.7,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4472,CSc1nc2nc(SC)n(C)c(=O)c2[nH]1,"InChI=1S/C8H10N4OS2/c1-12-6(13)4-5(11-8(12)15-3)10-7(9-4)14-2/h1-3H3,(H,9,10)",pKa1,8.2,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4473,CSc1nc2c(nc(SC)n2C)c(=O)[nH]1,"InChI=1S/C8H10N4OS2/c1-12-5-4(9-8(12)15-3)6(13)11-7(10-5)14-2/h1-3H3,(H,10,11,13)",pKaH1,2.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4473,CSc1nc2c(nc(SC)n2C)c(=O)[nH]1,"InChI=1S/C8H10N4OS2/c1-12-5-4(9-8(12)15-3)6(13)11-7(10-5)14-2/h1-3H3,(H,10,11,13)",pKa1,7.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(1H)-one, 2,8-bis(methylthio)-9-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4474,CSc1nc2c([nH]1)c(=O)nc(SC)n2C,"InChI=1S/C8H10N4OS2/c1-12-5-4(9-7(10-5)14-2)6(13)11-8(12)15-3/h1-3H3,(H,9,10)",pKaH1,0.5,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(3H)-one, 2,8-bis(methylthio)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4474,CSc1nc2c([nH]1)c(=O)nc(SC)n2C,"InChI=1S/C8H10N4OS2/c1-12-5-4(9-7(10-5)14-2)6(13)11-8(12)15-3/h1-3H3,(H,9,10)",pKa1,7.9,,Conditions not stated,O5,Uncertain,R18,,,"purin-6(3H)-one, 2,8-bis(methylthio)-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4475,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,"InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)",pKa1,10.02,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W33,,,"acetamide, N-(4-aminosulfonylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4477,CCOP(=O)(O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C8H10NO5P/c1-2-14-15(12,13)8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,12,13)",pKa1,2.5,not_stated,mixed constant,E3d,Very uncertain,B175,,,Ethyl hydrogen 4-nitrophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4479,O=P(O)(O)OCCOc1ccccc1Cl,"InChI=1S/C8H10ClO5P/c9-7-3-1-2-4-8(7)13-5-6-14-15(10,11)12/h1-4H,5-6H2,(H2,10,11,12)",pKa2,6.58,20,I=0.02,E3bg,Approximate,P60,,,2-(2-Chlorophenoxy)ethyl dihydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4480,O=P(O)(O)OCCOc1ccc(Cl)cc1,"InChI=1S/C8H10ClO5P/c9-7-1-3-8(4-2-7)13-5-6-14-15(10,11)12/h1-4H,5-6H2,(H2,10,11,12)",pKa1,6.58,20,I=0.02,E3bg,Approximate,P60,,,2-(4-Chlorophenoxy)ethyl dihydrogen phosphate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4481,CC[n+]1ccccc1C=NO.[I-],"InChI=1S/C8H10N2O.HI/c1-2-10-6-4-3-5-8(10)7-9-11;/h3-7H,2H2,1H3;1H",pKa1,8.1,not_stated,C=0.04,E3bg,Uncertain,V36,,,"1-Ethylpyridinium iodide, 2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4482,CC(=NO)c1cccc[n+]1C.[I-],"InChI=1S/C8H10N2O.HI/c1-7(9-11)8-5-3-4-6-10(8)2;/h3-6H,1-2H3;1H",pKa1,9,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-(1-hydroxyimino)ethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4483,Cc1ccc[n+](C)c1C=NO.[I-],"InChI=1S/C8H10N2O.HI/c1-7-4-3-5-10(2)8(7)6-9-11;/h3-6H,1-2H3;1H",pKa1,8.4,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4484,Cc1cccc(C=NO)[n+]1C.[I-],"InChI=1S/C8H10N2O.HI/c1-7-4-3-5-8(6-9-11)10(7)2;/h3-6H,1-2H3;1H",pKa1,8.1,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4485,Oc1cccc([SH2+])c1.[I-],"InChI=1S/C6H6OS.HI/c7-5-2-1-3-6(8)4-5;/h1-4,7-8H;1H",pKa1,7.67,not_stated,I=0.01,E3ag,Uncertain,O2,,,"phenylsulfonium iodide, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4486,Oc1ccc([SH2+])cc1.[I-],"InChI=1S/C6H6OS.HI/c7-5-1-3-6(8)4-2-5;/h1-4,7-8H;1H",pKa1,7.33,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenylsulfonium iodide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4486,Oc1ccc([SH2+])cc1.[I-],"InChI=1S/C6H6OS.HI/c7-5-1-3-6(8)4-2-5;/h1-4,7-8H;1H",pKa1,7.3,not_stated,I=0.01,E3ag,Uncertain,E20,,,"phenylsulfonium iodide, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4487,COc1ccc[n+](C)c1C=NO.[I-],"InChI=1S/C8H10N2O2.HI/c1-10-5-3-4-8(12-2)7(10)6-9-11;/h3-6H,1-2H3;1H",pKa1,8.6,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-hydroxyiminomethyl-3-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4488,O=C1NC(=S)NC12CCCCC2,"InChI=1S/C8H12N2OS/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12)",pKa1,8.79,18,I=0.01,O5,Uncertain,E4,,,"1,3-Diazaspiro[4.5]decan-4-one, 2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+3, +serjeant4489,CCOP(=O)(O)c1ccc(N)cc1,"InChI=1S/C8H12NO3P/c1-2-12-13(10,11)8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3,(H,10,11)",pKa1,3.9,not_stated,mixed constant,E3d,Very uncertain,B175,,,Ethyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4491,O=P(O)(O)OCCCc1ccccn1,"InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)",pKa1,5.6,25,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4491,O=P(O)(O)OCCCc1ccccn1,"InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)",pKa2,6.9,25,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4491,O=P(O)(O)OCCCc1ccccn1,"InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)",pKa1,5.09,80,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4491,O=P(O)(O)OCCCc1ccccn1,"InChI=1S/C8H12NO4P/c10-14(11,12)13-7-3-5-8-4-1-2-6-9-8/h1-2,4,6H,3,5,7H2,(H2,10,11,12)",pKa2,6.75,80,I=0.1(KNO3),E3bg,Approximate,M115,,,3-(2-Pyridyl)propyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa1,3.76,25,"C=0.07, I=1.0(KCl), mixed constants",E3bg,Approximate,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, +serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa2,4.74,25,"C=0.07, I=1.0(KCl), mixed constants",E3bg,Approximate,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, +serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa3,11.41,25,"C=0.0001, I=1.0(KCl), mixed constant",O5,Approximate,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, +serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa3,12.32,25,By extrapolation from values at I=0.01-0.05,O5,Approximate,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, +serjeant4492,O=C(O)CCNC(=S)C(=S)NCCC(=O)O,"InChI=1S/C8H12N2O4S2/c11-5(12)1-3-9-7(15)8(16)10-4-2-6(13)14/h1-4H2,(H,9,15)(H,10,16)(H,11,12)(H,13,14)",pKa4,14.19,25,"C=0.0001, I=1.0(KCl), mixed constant",O7,Uncertain,C13,,,"4,7-Diazadecanedioic acid, 5,6-dithioxo-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(2-carboxyethyl)",serjeant,,A,, +serjeant4493,O=C(O)CSCCN(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)",pKaH1,2.02,,"C=0.0005, I=0.1(KCl), mixed constants",E3bg,Uncertain,Y7,,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]",serjeant,,AH,, +serjeant4493,O=C(O)CSCCN(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)",pKa1,3.23,,"C=0.0005, I=0.1(KCl), mixed constants",E3bg,Uncertain,Y7,,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]",serjeant,,A,, +serjeant4493,O=C(O)CSCCN(CC(=O)O)CC(=O)O,"InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)",pKa2,9,,"C=0.0005, I=0.1(KCl), mixed constants",E3bg,Uncertain,Y7,,,"3-Thia-6-azaoctanedioic acid, 6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-[(2-carboxymethylthio)-ethyl]",serjeant,,A,, +serjeant4495,OCCCNC(=S)C(=S)NCCCO,"InChI=1S/C8H16N2O2S2/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)",pKa1,11.27,25,"C=0.0001, I=1.0(NaClO4), mixed constant",O5,Approximate,J3,,,"4,7-Diazadecane-5,6-dithione, 1,10-dihydroxy-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(3-hydroxypropyl)",serjeant,,A,, +serjeant4495,OCCCNC(=S)C(=S)NCCCO,"InChI=1S/C8H16N2O2S2/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)",pKa2,14.29,25,"C=0.0001, I=1.0(NaClO4), mixed constant",O7,Uncertain,J3,,,"4,7-Diazadecane-5,6-dithione, 1,10-dihydroxy-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(3-hydroxypropyl)",serjeant,,A,25 (assumed), +serjeant4495,OCCCNC(=S)C(=S)NCCCO,"InChI=1S/C8H16N2O2S2/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14)",pKa1,11.37,25,"C=0.0001, I=1.0(NaClO4), mixed constant","O5, R4",Approximate,J3,,,"4,7-Diazadecane-5,6-dithione, 1,10-dihydroxy-",['manual_inconsistent'],1,"Dithiooxamide, N,N'-bis(3-hydroxypropyl)",serjeant,,A,25 (assumed), +serjeant4497,CC(C)(C=O)C[N+](C)(C)C.[I-],"InChI=1S/C8H18NO.HI/c1-8(2,7-10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1",pKa1,13.6,30,"I=0.1 (KCl), pK of hydrate",E3bg,Very uncertain,E18,,,"N,N,N-Trimethyl, 2-formyl-2-methylpropylammonium iodide (Propanal, 2,2-dimethyl-3-(N,N,N-trimethylammonio-), iodide)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4499,CCC(C)P(O)(=S)C(C)CC,"InChI=1S/C8H19OPS/c1-5-7(3)10(9,11)8(4)6-2/h7-8H,5-6H2,1-4H3,(H,9,11)",pKa1,3.1,20,"C=0.005, 7% ethanol 99.6% thione tautomer",E3bg,Uncertain,K6,,,Bis(sec-butyl)phosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant4500,CC(C)(C)P(O)(=S)C(C)(C)C,"InChI=1S/C8H19OPS/c1-7(2,3)10(9,11)8(4,5)6/h1-6H3,(H,9,11)",pKa1,3.91,20,"C=0.005, 7% ethanol 100% thione tautomer",E3bg,Uncertain,K6,,,Bis(tert-butyl)phosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant4501,CCCCP(O)(=S)CCCC,"InChI=1S/C8H19OPS/c1-3-5-7-10(9,11)8-6-4-2/h3-8H2,1-2H3,(H,9,11)",pKa1,2.62,20,"C=0.004-0.05, concentration constant",C2,Approximate,K63,,,Dibutylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,, +serjeant4501,CCCCP(O)(=S)CCCC,"InChI=1S/C8H19OPS/c1-3-5-7-10(9,11)8-6-4-2/h3-8H2,1-2H3,(H,9,11)",pKa1,2.91,20,"C=0.005, 7% ethanol 99.2% thione tautomer",E3bg,Uncertain,K6,,,Dibutylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant4502,CC(C)CP(O)(=S)CC(C)C,"InChI=1S/C8H19OPS/c1-7(2)5-10(9,11)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,11)",pKa1,3.17,20,"C=0.005, 7% ethanol 99.5% thione tautomer",E3bg,Uncertain,K6,,,Di-isobutylphosphinothioc O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant4503,CC[N+](CC)(CC)CC(=O)NBr,"InChI=1S/C8H17BrN2O/c1-4-11(5-2,6-3)7-8(12)10-9/h4-7H2,1-3H3/p+1",pKa1,6.6,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"N,N,N-Triethyl, 2-hydroxyamino-2-oxo-ethylammonium bromide-","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Acetohydroxamic acid, 2-triethylammonio-, bromide",serjeant,,A,, +serjeant4504,CCCCOP(O)(=S)CC(C)C,"InChI=1S/C8H19O2PS/c1-4-5-6-10-11(9,12)7-8(2)3/h8H,4-7H2,1-3H3,(H,9,12)",pKa1,2.2,20,"C=0.005, 7% ethanol 95% thione tautomer",E3bg,Uncertain,K6,,,O-Butyl O-hydrogen isobutylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,,7% ethanol +serjeant4505,CCCCOP(=S)(S)OCCCC,"InChI=1S/C8H19O2PS2/c1-3-5-7-9-11(12,13)10-8-6-4-2/h3-8H2,1-2H3,(H,12,13)",pKa1,1.83,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,"O,O-Dibutyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant4506,CC(C)COP(=S)(S)OCC(C)C,"InChI=1S/C8H19O2PS2/c1-7(2)5-9-11(12,13)10-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,12,13)",pKa1,1.79,20,"C=0.005, 7% ethanol",E3bg,Uncertain,"K5, K6",,,"O,O-Di-isobutyl hydrogen phosphorodithioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant4507,CCCCOP(O)(=S)OCCCC,"InChI=1S/C8H19O3PS/c1-3-5-7-10-12(9,13)11-8-6-4-2/h3-8H2,1-2H3,(H,9,13)",pKa1,1.65,20,"C=0.005, 7% ethanol +62% thione tautomer",E3bg,Very uncertain,K6,,,"O,O-dibutyl hydrogen phosphorothioate",['manual_inconsistent'],1,,serjeant,,A,,"7% ethanol +62%" +serjeant4508,CC(C)COP(O)(=S)OCC(C)C,"InChI=1S/C8H19O3PS/c1-7(2)5-10-12(9,13)11-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,9,13)",pKa1,1.55,20,"C=0.005, 7% ethanol 52% thiol tautomer",E3bg,Uncertain,K6,,,"O,O-Di-isobutyl O-hydrogen phosphorothioate",['manual_inconsistent'],1,,serjeant,,A,,7% ethanol +serjeant4509,O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O,"InChI=1S/C8H20N2O6S2/c11-17(12,13)7-1-3-9-5-6-10-4-2-8-18(14,15)16/h9-10H,1-8H2,(H,11,12,13)(H,14,15,16)",pKa1,6.65,18,"C<0.02, mixed constants",,Very uncertain,J12,,,"4,7-Diazadecane-1,10-disulfonic acid",['manual_inconsistent'],1,"EDPS; N,N-Bis(3-sulfopropyl)ethylenediamine",serjeant,,A,, +serjeant4509,O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O,"InChI=1S/C8H20N2O6S2/c11-17(12,13)7-1-3-9-5-6-10-4-2-8-18(14,15)16/h9-10H,1-8H2,(H,11,12,13)(H,14,15,16)",pKa2,9.8,18,"C<0.02, mixed constants",,Very uncertain,J12,,,"4,7-Diazadecane-1,10-disulfonic acid",['manual_inconsistent'],1,"EDPS; N,N-Bis(3-sulfopropyl)ethylenediamine",serjeant,,A,, +serjeant4510,CCP(=O)(CC)NP(=O)(CC)CC,"InChI=1S/C8H21NO2P2/c1-5-12(10,6-2)9-13(11,7-3)8-4/h5-8H2,1-4H3,(H,9,10,11)",pKa1,6.36,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"diethylphosphinamidate, N-diethylphosphinyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol +serjeant4511,CCOP(=O)(NP(=O)(OCC)OCC)OCC,"InChI=1S/C8H21NO6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-8H2,1-4H3,(H,9,10,11)",pKa1,4.45,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O,O-Diethyl phosphoramidate, N-diethoxyphosphinyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol +serjeant4513,F[B-](F)(F)F.N#[N+]c1ccc(CC(=O)O)cc1,"InChI=1S/C8H6N2O2.BF4/c9-10-7-3-1-6(2-4-7)5-8(11)12;2-1(3,4)5/h1-4H,5H2;/q;-1/p+1",pKa1,3.24,25,Mixed constant,E3bg,Uncertain,L36,,,"benzenediazonium fluoborate, 4-carboxymethyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4514,O=[N+]([O-])c1ccc(P(=O)(O)OCC(F)(F)F)cc1,"InChI=1S/C8H7F3NO5P/c9-8(10,11)5-17-18(15,16)7-3-1-6(2-4-7)12(13)14/h1-4H,5H2,(H,15,16)",pKa1,2.5,not_stated,Mixed constant,E3d,Very uncertain,B175,,,"2,2,2-Trifluoroethyl hydrogen 4-nitrophenylphosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4516,O=C1CC(=O)c2ccccc21,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2",pKa1,7.2,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2,1% ethanol +serjeant4516,O=C1CC(=O)c2ccccc21,"InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2",pKa1,7.41,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol +serjeant4517,O=C(O)C#Cc1ccccc1,"InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)",pKa1,2.23,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"propynoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4518,O=c1ccoc2cccc(O)c12,"InChI=1S/C9H6O3/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-5,10H",pKa1,10.75,,,O,,M124,,,"4H-Benzopyran-4-one, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4519,O=C1c2ccccc2C(=O)C1(O)O,"InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H",pKa1,8.82,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"3-Indandione, 2,2-dihydroxy-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Ninhydrin,serjeant,,A,, +serjeant4520,O=C(O)c1cccc(C(=O)O)c1C(=O)O,"InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.84,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hemimellitic acid,serjeant,,A,, +serjeant4520,O=C(O)c1cccc(C(=O)O)c1C(=O)O,"InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa2,4.26,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hemimellitic acid,serjeant,,A,, +serjeant4520,O=C(O)c1cccc(C(=O)O)c1C(=O)O,"InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa3,6.17,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,3-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Hemimellitic acid,serjeant,,A,, +serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.64,25,I=0.1(KCl),E3bg,Uncertain,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,, +serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa2,4.15,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,25 (assumed), +serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa3,5.67,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,25 (assumed), +serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa1,2.42,25,I=0.1(KCl),E3bg,Uncertain,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,25 (assumed), +serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa2,3.71,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,, +serjeant4521,O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa3,5.01,25,I=0.1(KCl),E3bg,Approximate,Y9,,,"1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Trimellitic acid,serjeant,,A,, +serjeant4522,O=C(O)c1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H6O6/c10-5-3-1-2-4(8(12)13)6(7(5)11)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa1,3.24,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4522,O=C(O)c1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H6O6/c10-5-3-1-2-4(8(12)13)6(7(5)11)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa2,6.26,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4522,O=C(O)c1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H6O6/c10-5-3-1-2-4(8(12)13)6(7(5)11)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)",pKa3,8.57,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1,2-dicarboxylic acid, 6-hydroxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4523,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O,"InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa1,1.86,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4523,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O,"InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa2,3.39,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4523,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O,"InChI=1S/C9H6O7/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa3,5.3,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"5-hydroxy- 1,2,4-Benzenetricarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4524,O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1,"InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa1,2.77,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hydroxytrimesic acid,serjeant,,A,, +serjeant4524,O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1,"InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa2,3.93,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hydroxytrimesic acid,serjeant,,A,, +serjeant4524,O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1,"InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)",pKa3,4.88,25,"C=0.002, I=0.1, concentration constants",E3bg,Uncertain,P85,,,"1,3,5-Benzenetricarboxylic acid, 2-hydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hydroxytrimesic acid,serjeant,,A,, +serjeant4525,N#Cc1ccc2[nH]ccc2c1,"InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H",pKa1,15.24,25,C=0.0001,O7,Uncertain,T21,,,5-Indolecarbonitrile,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4525,N#Cc1ccc2[nH]ccc2c1,"InChI=1S/C9H6N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H",pK(NH),15.24,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,5-Indolecarbonitrile,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,,KOH +serjeant4526,Cc1cc2c(O)cccc2o1,"InChI=1S/C9H8O2/c1-6-5-7-8(10)3-2-4-9(7)11-6/h2-5,10H,1H3",pKa1,9.31,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant4527,Cc1coc2cccc(O)c12,"InChI=1S/C9H8O2/c1-6-5-11-8-4-2-3-7(10)9(6)8/h2-5,10H,1H3",pKa1,9.65,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant4528,O=C1CCc2cc(O)ccc21,"InChI=1S/C9H8O2/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,10H,1,4H2",pKa1,7.53,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,M18,,,"1-Indanone, 5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4529,O=C1CCc2cccc(O)c21,"InChI=1S/C9H8O2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3,10H,4-5H2",pKa1,8.43,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,M18,,,"1-Indanone, 7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4530a,C1(=CC=CC=C1)\C=C/C(=O)O,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-",pKa1,3.93,25,,E3bg,Approximate,M10,,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Cinnamic acid,serjeant,,A,, +serjeant4530b,C1(=CC=CC=C1)/C=C/C(=O)O,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",pKa1,4.5,25,,E3bg,Approximate,M10,,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Cinnamic acid,serjeant,,A,25 (assumed), +serjeant4530b,C1(=CC=CC=C1)/C=C/C(=O)O,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",pKa1,4.42,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Cinnamic acid,serjeant,,A,, +serjeant4531,CC(=O)c1ccccc1C(=O)O,"InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,4.126,25,C=0.00022-0.00214,"C2, R1c",Reliable,B122,,,"benzoic acid, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4531,CC(=O)c1ccccc1C(=O)O,"InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,4.12,25,I=0.02,E3bg,Approximate,H18,,,"benzoic acid, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4532,CC(=O)c1cccc(C(=O)O)c1,"InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,3.827,25,C=0.00023-0.00146,"C2, R1c",Reliable,B122,,,"benzoic acid, 3-acetyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4533,CC(=O)c1ccc(C(=O)O)cc1,"InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,3.7,25,C=0.00017-0.00174,"C2, R1c",Reliable,B122,,,"benzoic acid, 4-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4534,CC(=O)c1cccc(=O)c(O)c1,"InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(11)9(12)5-7/h2-5H,1H3,(H,11,12)",pKa1,5.41,,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 4-acetyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4535a,OC1=C(C=CC=C1)\C=C/C(=O)O,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-",pKa2,10.66,25,"C=0.00012, anion formed from hydrolysis of coumarin; coumarin <=H2O=> coumarinic acid anion <=K2=> dianion + H[+]",O5,Uncertain,M62,,,"propenoic acid, 3-(2-hydroxyphenyl)-",['manual_inconsistent'],1,Coumarinic acid,serjeant,,A,, +serjeant4536,O=C(O)/C=C/c1ccc(O)cc1,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",pKa1,4.64,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,p-Coumaric acid,serjeant,,A,, +serjeant4536,O=C(O)/C=C/c1ccc(O)cc1,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",pKa2,9.45,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,p-Coumaric acid,serjeant,,A,, +serjeant4538,O=C(O)Cc1ccccc(O)c1=O,"InChI=1S/C9H8O4/c10-7-4-2-1-3-6(9(7)13)5-8(11)12/h1-4H,5H2,(H,10,13)(H,11,12)",pKa1,4.52,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, (6-hydroxy-7-oxo-1,3,5-cycloheptatrien-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4538,O=C(O)Cc1ccccc(O)c1=O,"InChI=1S/C9H8O4/c10-7-4-2-1-3-6(9(7)13)5-8(11)12/h1-4H,5H2,(H,10,13)(H,11,12)",pKa2,8.77,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, (6-hydroxy-7-oxo-1,3,5-cycloheptatrien-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4539,Cc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa1,3.04,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,N6,,,"1,2-Benzenedicarboxylic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4539,Cc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa2,5.26,30,"I=0.1 (KCl), concentration constants","E3bg, R3d",Approximate,N6,,,"1,2-Benzenedicarboxylic acid, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4540,CC(=O)Oc1ccccc1C(=O)O,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,3.38,25,"I=1.0(KCl), mixed constant",O5,Approximate,S4,,,"benzoic acid, 2-acetoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Aspirin,serjeant,,A,, +serjeant4541,CC(=O)Oc1ccc(C(=O)O)cc1,"InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)",pKa1,3.92,25,"I=1.0(KCl), mixed constant",O5,Approximate,S4,,,"benzoic acid, 4-acetoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4542,O=C(O)c1ccc2c(c1)OCCO2,"InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11)",pKa1,4.35,25,"C=0.003, 5% ethanol",E3bg,Uncertain,B190,,,"benzoic acid, 3,4-ethylenedioxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,5% ethanol +serjeant4543,O=C(O)C1=C(C(=O)O)C2C=CC1C2,"InChI=1S/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)",pKa1,1.32,25,C=0.05-0.09,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4543,O=C(O)C1=C(C(=O)O)C2C=CC1C2,"InChI=1S/C9H8O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-5H,3H2,(H,10,11)(H,12,13)",pKa2,7.77,25,C=0.005-0.009,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4544,Cc1cccc(=O)c(O)c1C(=O)O,"InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa1,2.48,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,"G53, G54",,,"1,4,6-Cycloheptatriene-1-carboxylic acid, 2-hydroxy-7-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4544,Cc1cccc(=O)c(O)c1C(=O)O,"InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa2,7.45,25,"I=0.2(NaClO4), concentration constants",E3bg,Approximate,"G53, G54",,,"1,4,6-Cycloheptatriene-1-carboxylic acid, 2-hydroxy-7-methyl-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4545,Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa1,3.15,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-2-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4545,Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C9H8O4/c1-5-3-2-4-6(10)8(11)7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa2,8.29,25,C=0.001,E3bg,Approximate,T5,,,"1,3,5-Cycloheptatriene-1-carboxylic acid, 6-hydroxy-2-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4546,O=C(O)C(C(=O)O)c1ccccc1,"InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)",pKa1,2.52,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4546,O=C(O)C(C(=O)O)c1ccccc1,"InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)",pKa2,5.59,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4546,O=C(O)C(C(=O)O)c1ccccc1,"InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)",pKa1,3.02,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant4546,O=C(O)C(C(=O)O)c1ccccc1,"InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)",pKa2,5.96,25,,E3bg,Approximate,G23,,,"propanedioic acid, phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant4547a,OC1=C(C=CC(=C1)O)\C=C/C(=O)O,"InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-",pKa1,4.1,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"3-(2,4-dihydroxyphenyl) Propenoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4548a,OC1=C(C=C(C=C1)O)\C=C/C(=O)O,"InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-1-",pKa1,3.69,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"3-(2,5-dihydroxyphenyl) Propenoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4549,O=C(O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",pKa1,4.62,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4549,O=C(O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",pKa2,9.07,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4549,O=C(O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",pKa1,4.49,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant4549,O=C(O)C=Cc1ccc(O)c(O)c1,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)",pKa2,8.76,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"propenoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant4550,O=C(O)COc1ccccc1C(=O)O,"InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,2.51,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4550,O=C(O)COc1ccccc1C(=O)O,"InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,4.36,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4551,O=C(O)COC(=O)c1ccc(O)cc1,"InChI=1S/C9H8O5/c10-7-3-1-6(2-4-7)9(13)14-5-8(11)12/h1-4,10H,5H2,(H,11,12)",pKa1,3.14,,,E,,C74,,,"acetic acid, 4-hydroxybenzoyloxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4552,COc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa1,2.67,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid 4-methoxy-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4552,COc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C9H8O5/c1-14-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)",pKa2,5.16,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid 4-methoxy-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4553,CCOC(=O)c1cc(=O)cc(C(=O)O)o1,"InChI=1S/C9H8O6/c1-2-14-9(13)7-4-5(10)3-6(15-7)8(11)12/h3-4H,2H2,1H3,(H,11,12)",pKa1,1.28,25,,C1,Approximate,S10,,,"4H-Pyran-2-carboxylic acid, 6-ethoxycarbonyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4554,Cc1c[nH]c2ccccc12,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",pKa1,16.6,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"indole, 3-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Skatole,serjeant,,A,,KOH +serjeant4555,C=CCc1ccccc1O,"InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2",pKa1,10.29,25,,O5,Approximate,O7,,,"phenol, 2-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4556,C=CCc1ccc(O)cc1,"InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2",pKa1,10.23,25,C=0.0003,O5,Approximate,B120,,,"phenol, 4-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4557b,C(=C\C)/C1=CC=C(C=C1)O,"InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+",pKa1,9.82,25,"C=0.0003 +Decomposition reported","O5, R4",Approximate,L49,,,"phenol, 4-(1-propenyl)-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4557,CC=Cc1ccc(O)cc1,"InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3",pKa1,9.8,25,"C=0.0003 +Decomposition reported",O5,Uncertain,B120,,,"phenol, 4-(1-propenyl)-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4558,Cc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,4.361,25,,"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4558,Cc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,4.147,25,P=1000 (bar),"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, +serjeant4558,Cc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.965,25,P=2000 (bar),"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, +serjeant4558,Cc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O2/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.808,25,P=3000 (bar),"C2, R1a/R1b",Reliable,F18,,,"acetic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, +serjeant4559,CC(=O)c1cccc(C)c1O,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(2)10)9(6)11/h3-5,11H,1-2H3",pKa1,9.14,25,,E3bg,Approximate,F25,,,"acetophenone, 2-hydroxy-3-methyl-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4560,Cc1cc(C=O)cc(C)c1O,"InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3",pKa1,7.74,25,C=0.0017,E3bg,Approximate,F16,,,"benzaldehyde, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.716,25,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.8,25,I=0.004-0.007,E3bg,Approximate,L76,,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.667,15,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.678,20,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.743,30,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.755,35,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4561,Cc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.79,40,I=0.004-0.007,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.219,25,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.3,25,I=0.008,E3bg,Approximate,L76,,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.159,15,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.178,20,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.249,30,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.27,35,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4562,Cc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)",pKa1,4.288,40,I=0.008,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.001,25,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.04,25,I=0.006,E3bg,Approximate,L76,,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.91,15,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.952,20,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.016,30,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.039,35,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4563,Cc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.07,40,I=0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.354,25,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.26,25,I=0.05,E3bg,Approximate,L76,,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.242,15,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.293,20,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.423,30,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.451,35,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4564,Cc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.466,40,I=0.05,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4565,Cc1ccc(C(=O)O)cc1C,"InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)",pKa1,4.5,25,I=0.005,E3bg,Approximate,L76,,,"benzoic acid, 3,4-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.298,25,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.39,25,I=0.06,E3bg,Approximate,L76,,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.295,15,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.3,20,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.31,30,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.304,35,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4566,Cc1cc(C)cc(C(=O)O)c1,"InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.307,40,I=0.06,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,5-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4567,CCCCC#CC#CC(=O)O,"InChI=1S/C9H10O2/c1-2-3-4-5-6-7-8-9(10)11/h2-4H2,1H3,(H,10,11)",pKa1,1.89,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,4-Nonadiynoic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4568,CC(C(=O)O)c1ccccc1,"InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)",pKa1,4.3,25,,E3bg,Uncertain,C57,,,"propanoic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4569,O=C(O)CCc1ccccc1,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.664,25,m=0.005-0.02,"E1cg, R4",Reliable,K30,,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4569,O=C(O)CCc1ccccc1,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.71,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4569,O=C(O)CCc1ccccc1,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.67,25,C=0.0008,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4569,O=C(O)CCc1ccccc1,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.708,25,C=0.01,E3bg,Approximate,P12,Values in mixed solvents are also given,,"propanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4570,COc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,4.356,25,,"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4570,COc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,4.146,25,P=1000 (bar),"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,1000 (bar),A,, +serjeant4570,COc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.967,25,P=2000 (bar),"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,2000 (bar),A,, +serjeant4570,COc1ccc(CC(=O)O)cc1,"InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.811,25,P=3000 (bar),"C2, R1a/b",Reliable,F18,,,"acetic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,3000 (bar),A,, +serjeant4571,COc1cccc(C(C)=O)c1O,"InChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(12-2)9(7)11/h3-5,11H,1-2H3",pKa1,10,25,I=0.01,E3bg,Approximate,L48,,,"acetophenone, 2-hydroxy-3-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4572,COc1cc(C)cc(C=O)c1O,"InChI=1S/C9H10O3/c1-6-3-7(5-10)9(11)8(4-6)12-2/h3-5,11H,1-2H3",pKa1,8.04,25,I=0.01,E3bg,Approximate,L43,,,"benzaldehyde, 2-hydroxy-3-methoxy-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4573,Cc1ccc(C)c(C(=O)O)c1O,"InChI=1S/C9H10O3/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)",pKa1,3.23,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4573,Cc1ccc(C)c(C(=O)O)c1O,"InChI=1S/C9H10O3/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)",pKa2,12.32,25,"I=0.1(KCl), mixed constants",O5,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4574,COc1c(C)cccc1C(=O)O,"InChI=1S/C9H10O3/c1-6-4-3-5-7(9(10)11)8(6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.84,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-methoxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4575,COc1cc(C)ccc1C(=O)O,"InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.38,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P25",,,"benzoic acid, 2-methoxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4576,COc1ccc(C)cc1C(=O)O,"InChI=1S/C9H10O3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.2,20,Calculated value,,Uncertain,P24,,,"benzoic acid, 2-methoxy-5-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4577,COc1cccc(C)c1C(=O)O,"InChI=1S/C9H10O3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.46,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-methoxy-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4578,COc1cccc(C(=O)O)c1C,"InChI=1S/C9H10O3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.72,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4579,COc1cc(C(=O)O)ccc1C,"InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.13,20,"C=0.001, 1% ethanol",E3bg,Approximate,P24,,,"benzoic acid, 3-methoxy-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% ethanol +serjeant4580,COc1ccc(C)c(C(=O)O)c1,"InChI=1S/C9H10O3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.84,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4581,COc1ccc(C(=O)O)c(C)c1,"InChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,4.54,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-methoxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4582,COc1ccc(C(=O)O)cc1C,"InChI=1S/C9H10O3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.35,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P26",,,"benzoic acid, 4-methoxy-3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4583,CCOC(=O)c1ccccc1O,"InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3",pKa1,10.34,1,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 2-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4583,CCOC(=O)c1ccccc1O,"InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3",pKa1,9.92,25,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 2-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4583,CCOC(=O)c1ccccc1O,"InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3",pKa1,9.65,45,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 2-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4584,CCOC(=O)c1cccc(O)c1,"InChI=1S/C9H10O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3",pKa1,9.1,25,,O5,Approximate,C71,,,Ethyl 3-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4585,CCOC(=O)c1ccc(O)cc1,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",pKa1,8.5,25,,O5,Approximate,C70,,,Ethyl 4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4585,CCOC(=O)c1ccc(O)cc1,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",pKa1,8.44,1,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4585,CCOC(=O)c1ccc(O)cc1,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",pKa1,8.34,25,"C=0.002, I=0.1(KCl), mixed constant",O5,Approximate,H33,Thermodynamic quantities are derived from the results,,Ethyl 4-hydroxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4586,O=C(O)CCc1ccccc1O,"InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)",pKa1,4.75,25,C=0.01,E3bg,Approximate,B114,,,"propanoic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4587,O=C(O)CCOc1ccccc1,"InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,4.32,25,C=0.01,E3bg,Approximate,B113,Values in mixed solvents are also given,,"propanoic acid, 3-phenoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4588,COc1ccccc1C(O)C(=O)O,"InChI=1S/C9H10O4/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)",pKa1,3.64,25,"C=0.01, mixed constant",E3bg,Approximate,K36,,,"acetic acid, 2-hydroxy-2-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4589,COc1ccc(C(O)C(=O)O)cc1,"InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)",pKa1,3.42,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-hydroxy-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4590,COc1cc(CC(=O)O)ccc1O,"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",pKa1,4.41,25,,C1,Approximate,N34,,,"acetic acid, 2-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Homovanillic acid,serjeant,,A,, +serjeant4590,COc1cc(CC(=O)O)ccc1O,"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",pKa2,10.53,25,,"O5, R4",Approximate,N34,,,"acetic acid, 2-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Homovanillic acid,serjeant,,A,, +serjeant4591,CCOc1ccc(C(=O)O)c(O)c1,"InChI=1S/C9H10O4/c1-2-13-6-3-4-7(9(11)12)8(10)5-6/h3-5,10H,2H2,1H3,(H,11,12)",pKa1,3.2,25,"C=0.00016, I=0.01",O5,Approximate,D56,,,"benzoic acid, 4-ethoxy-2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.98,25,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.94,30,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.9,40,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.86,50,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4592,COc1cccc(C(=O)O)c1OC,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.86,60,,E3bg,Approximate,S103,,,"benzoic acid, 2,3-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.36,25,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.32,30,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.28,40,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.26,50,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4593,COc1ccc(C(=O)O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.24,60,,E3bg,Approximate,S103,,,"benzoic acid, 2,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4594,COc1cccc(OC)c1C(=O)O,"InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)",pKa1,3.44,25,C=0.01,E3bg,Approximate,D17,,,"benzoic acid, 2,6-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.36,25,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol +serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.43,25,"C=0.003, 5% ethanol",E3bg,Uncertain,B190,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol +serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.34,30,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol +serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.3,40,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol +serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.28,50,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol +serjeant4595,COc1ccc(C(=O)O)cc1OC,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,4.25,60,"C=0.003, 5% ethanol",E3bg,Uncertain,S104,,,"benzoic acid, 3,4-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,5% ethanol +serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.97,25,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.95,30,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.92,40,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.9,50,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4596,COc1cc(OC)cc(C(=O)O)c1,"InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11)",pKa1,3.87,60,,E3bg,Uncertain,S104,,,"benzoic acid, 3,5-dimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4597,O=C(O)C1=C(C(=O)O)C2CCC1C2,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)",pKa1,1.32,25,C=0.05-0.09,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4597,O=C(O)C1=C(C(=O)O)C2CCC1C2,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)",pKa2,8,25,C=0.005-0.009,E3bg,Approximate,M11,,,"Bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4598a,O=C(O)C1C2C=CC(C2)C1C(=O)O,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)",pKa1(endo cis),4.2,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4598a,O=C(O)C1C2C=CC(C2)C1C(=O)O,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)",pKa2(endo cis),7.1,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4598b,O=C(O)C1C2C=CC(C2)C1C(=O)O,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)",pKa1,3.97,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4598b,O=C(O)C1C2C=CC(C2)C1C(=O)O,"InChI=1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)",pKa2,5.65,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4599,CCOC(=O)c1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3",pKa1,8.08,,,E and O,,H15,,,"Ethyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4599,CCOC(=O)c1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3",pKa2,11.65,,,E and O,,H15,,,"Ethyl 3,4-dihydroxybenzoate","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4600,COC(=O)c1cccc(OC)c1O,"InChI=1S/C9H10O4/c1-12-7-5-3-4-6(8(7)10)9(11)13-2/h3-5,10H,1-2H3",pKa1,10.3,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 2-hydroxy-3-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4601,COC(=O)c1ccc(OC)cc1O,"InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3",pKa1,9.85,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 2-hydroxy-4-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4602,COC(=O)c1ccc(OC)c(O)c1,"InChI=1S/C9H10O4/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5,10H,1-2H3",pKa1,9.21,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 3-hydroxy-4-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4603,COC(=O)c1ccc(O)c(OC)c1,"InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3",pKa1,8.3,20,"I=0.1, mixed constant(?)",E3bg,Uncertain,S128,,,Methyl 4-hydroxy-3-methoxybenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4604,O=C(O)CCc1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",pKa1,4.56,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4604,O=C(O)CCc1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",pKa2,9.36,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Approximate,A80,,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4604,O=C(O)CCc1ccc(O)c(O)c1,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",pKa3,11.6,30,"C=0.004, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,A80,,,"propanoic acid, 3-(3,4-dihydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,30 (assumed), +serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.34,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, +serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa2,9.49,25,,O5,Approximate,N35,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, +serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.34,25,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, +serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.28,35,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, +serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.25,45,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, +serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.32,55,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, +serjeant4605,COc1cc(C(=O)O)cc(OC)c1O,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",pKa1,4.38,65,,E3bg,Uncertain,S104,,,"benzoic acid, 4-hydroxy-3,5-dimethoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Syringic acid,serjeant,,A,, +serjeant4608,CC(C)c1ccccc1O,"InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,10.47,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,D31,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4608,CC(C)c1ccccc1O,"InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,10.49,20,"I=0.1(KCl), mixed constant",O5,Approximate,D31,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4608,CC(C)c1ccccc1O,"InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,10.31,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4608,CC(C)c1ccccc1O,"InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,10.34,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4609,CC(C)c1cccc(O)c1,"InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3",pKa1,10.16,20,Extrapolated value,,Uncertain,D30,,,"phenol, 3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4610,CC(C)c1ccc(O)cc1,"InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3",pKa1,10.24,25,C=0.005,E3bg,Approximate,D31,,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4610,CC(C)c1ccc(O)cc1,"InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3",pKa1,10.26,25,C=0.005,O5,Approximate,D31,,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant4610,CC(C)c1ccc(O)cc1,"InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3",pKa1,10.04,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,H51,,,"phenol, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4611,CCCc1ccccc1O,"InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3",pKa1,10.47,25,Extrapolated value,O5,Approximate,O7,,,"phenol, 2-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4611,CCCc1ccccc1O,"InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3",pKa1,10.58,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4612,CCCc1ccc(O)cc1,"InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3",pKa1,10.34,20,Extrapolated value,,Uncertain,D30,,,"phenol, 4-propyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4613,Cc1cc(C)c(C)c(O)c1,"InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3",pKa1,10.67,25,,O5,Approximate,K40,,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4613,Cc1cc(C)c(C)c(O)c1,"InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3",pKa1,10.71,20,,O5,Approximate,D30,,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4613,Cc1cc(C)c(C)c(O)c1,"InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3",pKa1,10.69,20,,"O5, R4",,R22,,,"phenol, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4614,Cc1cc(C)c(O)cc1C,"InChI=1S/C9H12O/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3",pKa1,10.57,25,600,O5,Approximate,K40,,,"phenol, 2,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4615,Cc1cc(C)c(O)c(C)c1,"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3",pKa1,10.86,25,C=0.0038,E3bg,Approximate,F16,,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4615,Cc1cc(C)c(O)c(C)c1,"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3",pKa1,10.89,25,C=0.0038,O5,Approximate,K40,,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4615,Cc1cc(C)c(O)c(C)c1,"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3",pKa1,10.99,20,C=0.0038,"O5, R4",,R22,,,"phenol, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4616,Cc1cc(O)cc(C)c1C,"InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3",pKa1,10.25,25,,O5,Approximate,K40,,,"phenol, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4616,Cc1cc(O)cc(C)c1C,"InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3",pKa1,10.51,20,,O5,Approximate,D30,,,"phenol, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4617,COc1cc(C)c(O)c(C)c1,"InChI=1S/C9H12O2/c1-6-4-8(11-3)5-7(2)9(6)10/h4-5,10H,1-3H3",pKa1,10.84,25,C=0.0043,E3bg,Approximate,F16,,,"phenol, 4-methoxy-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4620,O=C(O)C12CCC(C(=O)O)(CC1)C2,"InChI=1S/C9H12O4/c10-6(11)8-1-2-9(5-8,4-3-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)",pKa1,4.197,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4620,O=C(O)C12CCC(C(=O)O)(CC1)C2,"InChI=1S/C9H12O4/c10-6(11)8-1-2-9(5-8,4-3-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)",pKa2,5.284,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4621a,O=C(O)C1C2CCC(C2)C1C(=O)O,"InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)",pKa1(endo cis),3.98,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4621a,O=C(O)C1C2CCC(C2)C1C(=O)O,"InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)",pKa2(endo cis),7.4,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4621b,O=C(O)C1C2CCC(C2)C1C(=O)O,"InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)",pKa1,4.02,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant4621b,O=C(O)C1C2CCC(C2)C1C(=O)O,"InChI=1S/C9H12O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h4-7H,1-3H2,(H,10,11)(H,12,13)",pKa2,5.75,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.1]heptane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.45,25,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.51,20,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.39,30,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.34,35,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.29,40,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.24,45,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.19,50,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.15,55,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4623,OCc1cc(CO)c(O)c(CO)c1,"InChI=1S/C9H12O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,10-13H,3-5H2",pKa1,9.1,60,C=0.1,E3d,Approximate,Z4,,,"phenol, 2,4,6-tris(hydroxymethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4625,CC(C)c1ccccc1S,"InChI=1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3",pKa1,7.02,35,,O5,Approximate,F13,,,"benzenethiol, 2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4626,O=C(O)C12CCC(CC1)CC2,"InChI=1S/C9H14O2/c10-8(11)9-4-1-7(2-5-9)3-6-9/h7H,1-6H2,(H,10,11)",pKa1,5.084,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,Bicyclo[2.2.2]octane-1-carboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4627,O=C(O)CCCC1CCCC1=O,"InChI=1S/C9H14O3/c10-8-5-1-3-7(8)4-2-6-9(11)12/h7H,1-6H2,(H,11,12)",pKa1,4.86,20,C=0.001-0.002,E3bg,Approximate,I4,,,"butanoic acid, 4-(2-oxocyclopentyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4628,CC(=O)C1CC(C(=O)O)C1(C)C,"InChI=1S/C9H14O3/c1-5(10)6-4-7(8(11)12)9(6,2)3/h6-7H,4H2,1-3H3,(H,11,12)",pKa1,4.63,25,C=0.001,E3bg,Uncertain,H52,,,"cyclobutanecarboxylic acid, 3-acetyl-2,2-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,Pinononic acid,serjeant,,A,25-30, +serjeant4629,CCOC(=O)C1CCCCC1=O,"InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3",pKa1,10.94,25,I=0.2(KCl),E3bg,Uncertain,B57,,,Ethyl 2-oxo-cyclohexanecarboxylate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4630,CC1(C)C(CC(=O)O)CC1C(=O)O,"InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)",pKa1(dL),4.48,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Pinic acid,serjeant,,A,25-30, +serjeant4630,CC1(C)C(CC(=O)O)CC1C(=O)O,"InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)",pKa2(dL),5.47,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Pinic acid,serjeant,,A,25-30, +serjeant4630,CC1(C)C(CC(=O)O)CC1C(=O)O,"InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)",pKa1(d[-]),4.48,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Pinic acid,serjeant,,A,25-30 (assumed), +serjeant4630,CC1(C)C(CC(=O)O)CC1C(=O)O,"InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)",pKa2(d[-]),5.48,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"acetic acid, 2-(3-carboxy-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Pinic acid,serjeant,,A,25-30 (assumed), +serjeant4631a,[C@@H]1([C@H](CCCCC1)C(=O)O)C(=O)O,"InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7+",pKa1,3.87,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4631a,[C@@H]1([C@H](CCCCC1)C(=O)O)C(=O)O,"InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7+",pKa2,7.6,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4631b,[C@@H]1([C@@H](CCCCC1)C(=O)O)C(=O)O,"InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m1/s1",pKa1,4.3,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4631b,[C@@H]1([C@@H](CCCCC1)C(=O)O)C(=O)O,"InChI=1S/C9H14O4/c10-8(11)6-4-2-1-3-5-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)/t6-,7-/m1/s1",pKa2,6.18,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cycloheptanedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4632b,COC(=O)[C@@H]1CC[C@H](CC1)C(=O)O,"InChI=1S/C9H14O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7-",pKa1,4.66,25,C=0.01,E3bg,Approximate,S69,Values in mixed solvents are also given,,"cyclohexanecarboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4633a,C(C)[C@@]1([C@](C1)(C(=O)O)CC)C(=O)O,"InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9+",pKa1,4.16,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4633a,C(C)[C@@]1([C@](C1)(C(=O)O)CC)C(=O)O,"InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9+",pKa2,6.58,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4633b,C(C)[C@@]1([C@@](C1)(C(=O)O)CC)C(=O)O,"InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9-/m0/s1",pKa1,3.53,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4633b,C(C)[C@@]1([C@@](C1)(C(=O)O)CC)C(=O)O,"InChI=1S/C9H14O4/c1-3-8(6(10)11)5-9(8,4-2)7(12)13/h3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-,9-/m0/s1",pKa2,5.03,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1,2-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4634,CCOC(=O)C(=O)C(C)C(=O)OCC,"InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3",pKa1,7.03,,,E3d,,R51,,,Diethyl 2-methyl-3-oxobutanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4635,O=C(O)C(O)(C(=O)O)C1CCCCC1,"InChI=1S/C9H14O5/c10-7(11)9(14,8(12)13)6-4-2-1-3-5-6/h6,14H,1-5H2,(H,10,11)(H,12,13)",pKa1,2.62,,,,,G37,,,"propanedioic acid, 2-cyclohexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4635,O=C(O)C(O)(C(=O)O)C1CCCCC1,"InChI=1S/C9H14O5/c10-7(11)9(14,8(12)13)6-4-2-1-3-5-6/h6,14H,1-5H2,(H,10,11)(H,12,13)",pKa2,4.78,,,,,G37,,,"propanedioic acid, 2-cyclohexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4636,CCC(C)(C)C(=O)CC(C)=O,"InChI=1S/C9H16O2/c1-5-9(3,4)8(11)6-7(2)10/h5-6H2,1-4H3",pKa1(mixed),9.26,25,"C=0.00005, 0.5-1.0% ethanol +Mixed pK for keto-enol mixture",O5,Approximate,C5,,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"0.5-1.0% ethanol +Mixed" +serjeant4636,CCC(C)(C)C(=O)CC(C)=O,"InChI=1S/C9H16O2/c1-5-9(3,4)8(11)6-7(2)10/h5-6H2,1-4H3",pKa1(enol),8.85,25,Calculated from absorbance data,O5,Uncertain,C5,,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4636,CCC(C)(C)C(=O)CC(C)=O,"InChI=1S/C9H16O2/c1-5-9(3,4)8(11)6-7(2)10/h5-6H2,1-4H3",pKa1(keto),9.05,25,Calculated from absorbance data,O5,Uncertain,C5,,,"2,4-Heptanedione, 5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4637,CC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3",pKa1,9.82,20,"C=0.00002, I=0.11(NaClO4)",O5,Approximate,K49,,,"3,5-Heptanedione, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4637,CC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h6-7H,5H2,1-4H3",pKa1,9.86,20,C=0.01,E3bg/O5,Approximate,R52,,,"3,5-Heptanedione, 2,6-dimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4638,CCCCCC(=O)CC(C)=O,"InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3",pKa1,9.2,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Nonanedione","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,3.44,7,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,3.54,25,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,3.64,37,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,3.7,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4639,CCOC(=O)C(CC)(CC)C(=O)O,"InChI=1S/C9H16O4/c1-4-9(5-2,7(10)11)8(12)13-6-3/h4-6H2,1-3H3,(H,10,11)",pKa1,4.13,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O +serjeant4640,COC(=O)C(C)(C)C(C)(C)C(=O)O,"InChI=1S/C9H16O4/c1-8(2,6(10)11)9(3,4)7(12)13-5/h1-5H3,(H,10,11)",pKa1,4.98,25,,E3bg,Approximate,G22,,,"butanoic acid, 3-methoxycarbonyl-2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4640,COC(=O)C(C)(C)C(C)(C)C(=O)O,"InChI=1S/C9H16O4/c1-8(2,6(10)11)9(3,4)7(12)13-5/h1-5H3,(H,10,11)",pKa1,5.48,25,,E3bg,Approximate,G22,,,"butanoic acid, 3-methoxycarbonyl-2,2,3-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant4641,O=C(O)CCCCCCCC(=O)O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",pKa1,4.55,20,C=0.005,"E3bg, R3a",Approximate,D43,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4641,O=C(O)CCCCCCCC(=O)O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",pKa2,5.5,20,Values are also given in mixed solvents,"E3bg, R3a",Uncertain,D43,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant4641,O=C(O)CCCCCCCC(=O)O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",pKa1,4.56,25,I=0.1(KNO3),E3bg,,N32,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4641,O=C(O)CCCCCCCC(=O)O,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",pKa2,5.53,25,I=0.1(KNO3),E3bg,,N32,,,Nonanedioic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4642,CCC(CC)(CC(=O)O)CC(=O)O,"InChI=1S/C9H16O4/c1-3-9(4-2,5-7(10)11)6-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,3.67,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4642,CCC(CC)(CC(=O)O)CC(=O)O,"InChI=1S/C9H16O4/c1-3-9(4-2,5-7(10)11)6-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.42,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4643,CC(C)C(C)(CC(=O)O)CC(=O)O,"InChI=1S/C9H16O4/c1-6(2)9(3,4-7(10)11)5-8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)",pKa1,3.78,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4643,CC(C)C(C)(CC(=O)O)CC(=O)O,"InChI=1S/C9H16O4/c1-6(2)9(3,4-7(10)11)5-8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)",pKa2,6.92,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4644,CCCCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-6-9(4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,2.15,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,2-butyl-2-ethyl- Propanedioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4644,CCCCC(CC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-6-9(4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.25,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,2-butyl-2-ethyl- Propanedioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.124,25,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.848,25,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.18,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.6,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.15,5,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.141,10,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.134,15,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.128,20,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.127,30,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.131,35,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.136,40,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa1,2.42,45,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.829,5,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.827,10,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.83,15,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.838,20,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4645,CC(C)C(C(=O)O)(C(=O)O)C(C)C,"InChI=1S/C9H16O4/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H,10,11)(H,12,13)",pKa2,8.861,30,"I=0.01 +(Hg;Hg2CI2 replaces AgCl;Ag of E1ch)",E1ch,Reliable,I28,Thermodynamic quantities are derived from the results,,"propanedioic acid, diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,1.82,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,P78,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.15,25,"I=0.1(KNO3) +pk2 is extrapolated value at C=0",E3bg,Approximate,P78,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,1.86,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.18,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa1,2.15,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4646,CCCC(CCC)(C(=O)O)C(=O)O,"InChI=1S/C9H16O4/c1-3-5-9(6-4-2,7(10)11)8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)",pKa2,7.34,25,"I=0.1 (KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4647,CCCCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C9H16O5/c1-2-3-4-5-6-9(14,7(10)11)8(12)13/h14H,2-6H2,1H3,(H,10,11)(H,12,13)",pKa1,2.66,,,,,G37,,,"propanedioic acid, 2-hexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4647,CCCCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C9H16O5/c1-2-3-4-5-6-9(14,7(10)11)8(12)13/h14H,2-6H2,1H3,(H,10,11)(H,12,13)",pKa2,4.02,,,,,G37,,,"propanedioic acid, 2-hexyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4648,O=C1c2ccccc2C(=O)C1[N+](=O)[O-],"InChI=1S/C9H5NO4/c11-8-5-3-1-2-4-6(5)9(12)7(8)10(13)14/h1-4,7H",pKa1,1.7,18,Mixed constant,O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2, +serjeant4649,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKaH1,2.26,25,,E & O,,A83,,,"8-Quinolinol, 5-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant4649,O=Nc1ccc(O)c2ncccc12,"InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H",pKa1,7.6,25,,E & O,,A83,,,"8-Quinolinol, 5-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4650,O=C(O)c1cnc2ccccc2n1,"InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)",pKa1,2.875,25,"C=0.005, mixed constant",E3bg,Approximate,G52,,,2-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4650,O=C(O)c1cnc2ccccc2n1,"InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)",pKa1,2.8,25,"C=0.01, I=0.1(NaClO4), mixed constant",E3bg,Approximate,D61,,,2-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4650,O=C(O)c1cnc2ccccc2n1,"InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)",pKa1,2.76,25,"C=0.01, I=0.1(NaClO4), mixed constant",SOL,Uncertain,D61,,,2-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4651,O=C(O)c1cccc2nccnc12,"InChI=1S/C9H6N2O2/c12-9(13)6-2-1-3-7-8(6)11-5-4-10-7/h1-5H,(H,12,13)",pKa1,4.026,25,"C=0.005, Value in mixed constant mixed solvent is also given",E3bg,Approximate,G52,,,5-Quinoxalinecarboxylic acid,['manual_inconsistent'],1,,serjeant,,A,, +serjeant4652,O=C(O)c1ccc2nccnc2c1,"InChI=1S/C9H6N2O2/c12-9(13)6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,(H,12,13)",pKa1,3.64,25,"C=0.005, mixed constant",E3bg,Approximate,G52,,,6-Quinoxalinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4653,O=C(O)c1nc2ccccc2nc1O,"InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)",pKa1,2.58,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Quinoxalinecarboxylic acid, 3-hydroxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4653,O=C(O)c1nc2ccccc2nc1O,"InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)",pKa2,9.43,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,"2-Quinoxalinecarboxylic acid, 3-hydroxy-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4654,O=C(O)c1cc2cc([N+](=O)[O-])ccc2[nH]1,"InChI=1S/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)",pKa1(NH),14.91,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"2-Indolecarboxylic acid, 5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH +serjeant4655,O=C1CCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21,"InChI=1S/C9H6N2O6/c12-7-2-1-4-5(10(14)15)3-6(11(16)17)9(13)8(4)7/h3,13H,1-2H2",pKa1,1.94,25,I=0.1(NaClO4),O5,Approximate,M18,,,"1-Indanone, 7-hydroxy-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4656,O=Cc1c[nH]c2ccccc12,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",pKa1(NH),12.36,25,C=0.0001,O7,Uncertain,T21,,,3-Indolecarbaldehyde,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4656,O=Cc1c[nH]c2ccccc12,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",pKa1,12.36,25,"In aq. KOH, H_ scale +(Base value for scale)",O7,Uncertain,Y2,,,3-Indolecarbaldehyde,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH +serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,4.91,25,"C=0.002, I=0.5",E3bg,Approximate,T57,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,AH,, +serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.01,25,"C=0.002, I=0.5",E3bg,Approximate,T57,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,A,, +serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,AH,18+2, +serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.7,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,A,18+2, +serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKaH1,5.1,not_stated,Mixed constants,O5,Uncertain,F4,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,AH,, +serjeant4657,Oc1cccc2cccnc12,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",pKa1,9.9,not_stated,Mixed constants,O5,Uncertain,F4,,,8-Quinolinol,"['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Oxine,serjeant,,A,, +serjeant4658,Cc1ccc(C(=O)C(F)(F)F)cc1,"InChI=1S/C9H7F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5H,1H3",pKa1,10.15,25,"I=0.1 +pK of hydrate",O5,Approximate,S116,,,"acetophenone, α-α-α-trifluoro-4-methyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4659,Cc1c(C#N)cccc1C(=O)O,"InChI=1S/C9H7NO2/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4H,1H3,(H,11,12)",pKa1,3.16,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-cyano-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4660,Cc1ccc(C#N)cc1C(=O)O,"InChI=1S/C9H7NO2/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-4H,1H3,(H,11,12)",pKa1,3.31,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-cyano-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4661,Cc1cc(C#N)ccc1C(=O)O,"InChI=1S/C9H7NO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4H,1H3,(H,11,12)",pKa1,3.14,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-cyano-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,1% ethanol +serjeant4662,O=C(O)c1cc2ccccc2[nH]1,"InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)",pKa1(NH),17.13,25,"In aq. KOH, scale",O7,Uncertain,Y2,,,2-Indolecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,KOH +serjeant4663,O=C(O)c1c[nH]c2ccccc12,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",pKa1,3.87,25,"C=0.005, I=0.04-2.0",E3bg,Approximate,L74,,,3-Indolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4663,O=C(O)c1c[nH]c2ccccc12,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",pKa2(NH),15.59,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,3-Indolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,KOH +serjeant4664,O=C(O)c1ccc2[nH]ccc2c1,"InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)",pKa1(NH),16.92,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,5-Indolecarboxylic acid,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,KOH +serjeant4665,O=c1cc(-c2ccccc2)[nH]o1,"InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-6,10H",pKa1,4.01,20,,O5,Approximate,B110,,,"isoxazol-5(2H)-one, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4666,O=c1[nH]nc(-c2ccccc2)c(=O)[nH]1,"InChI=1S/C9H7N3O2/c13-8-7(11-12-9(14)10-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12,13,14)",pKa1,7.31,25,Titrant N(Me)4 OH,E3bg,Approximate,J16,,,"1,2,4-Triazine-3,5-(2H,4H)-dione, 6-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4667,O=C(O)c1cn(-c2ccccc2)nn1,"InChI=1S/C9H7N3O2/c13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)",pKa1,2.88,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4668b,O=C(O)C=C(Cl)c1ccccc1,"InChI=1S/C9H7ClO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,(H,11,12)",pKa1,3.55,25,C=0.01,E3bg,Approximate,L17,,,"propenoic acid, 3-chloro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4668a,O=C(O)C=C(Cl)c1ccccc1,"InChI=1S/C9H7ClO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-6H,(H,11,12)",pKa1,3.57,25,C=0.01,E3bg,Approximate,L17,,,"propenoic acid, 3-chloro-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant4669b,BrC1=C(C=CC=C1)/C=C/C(=O)O,"InChI=1S/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+",pKa1,4.23,25,C=0.01,E3bg,Approximate,B114,,,"propenoic acid, 3-(2-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4670b,FC1=C(C=CC=C1)/C=C/C(=O)O,"InChI=1S/C9H7FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+",pKa1,4.28,25,C=0.01,E3bg,Approximate,B114,,,"propenoic acid, 3-(2-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4671,COc1ccc(C(=O)C(F)(F)F)cc1,"InChI=1S/C9H7F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5H,1H3",pKa1,10.18,25,"I=0.1, +pK of hydrate",O5,Approximate,S116,,,"acetophenone, α,α,α-trifluoro-4-methoxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4672,N#Cc1ccc(OCC(=O)O)cc1,"InChI=1S/C9H7NO3/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)",pKa1,2.87,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-cyanophenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4673a,BrC=1C=CC(=C(C1)\C=C/C(=O)O)O,"InChI=1S/C9H7BrO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1-",pKa1,3.62,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(5-bromo-2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4674,O=C(O)c1cccc(C=C[N+](=O)[O-])c1,"InChI=1S/C9H7NO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-6H,(H,11,12)",pKa1,3.87,25,"C=0.0006-0.0020, mixed constant",E3bg,Approximate,S115,,,"benzoic acid, 3-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4675,O=C(O)c1ccc(C=C[N+](=O)[O-])cc1,"InChI=1S/C9H7NO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6H,(H,11,12)",pKa1,3.94,25,"C=0.0006, mixed constant",E3bg,Approximate,S115,,,"benzoic acid, 4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4676,O=C1CCc2c([N+](=O)[O-])ccc(O)c21,"InChI=1S/C9H7NO4/c11-7-3-1-5-6(10(13)14)2-4-8(12)9(5)7/h2,4,12H,1,3H2",pKa1,5.27,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,M18,,,"1-Indanone, 7-hydroxy-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4677,O=C1CCc2ccc([N+](=O)[O-])c(O)c21,"InChI=1S/C9H7NO4/c11-7-4-2-5-1-3-6(10(13)14)9(12)8(5)7/h1,3,12H,2,4H2",pKa1,5.31,25,"I=0.1(NaClO4), concentration constant",O5,Approximate,N18,,,"1-Indanone, 7-hydroxy-6-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4678,N#Cc1cccc(CC([N+](=O)[O-])[N+](=O)[O-])c1,"InChI=1S/C9H7N3O4/c10-6-8-3-1-2-7(4-8)5-9(11(13)14)12(15)16/h1-4,9H,5H2",pKa1,3.88,20,,O5,Approximate,T58a,,,"benzenecarbonitrile, 3-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4679,O=C(O)COC(=O)c1ccc(Cl)cc1,"InChI=1S/C9H7ClO4/c10-7-3-1-6(2-4-7)9(13)14-5-8(11)12/h1-4H,5H2,(H,11,12)",pKa1,3,,,E,,C74,,,"acetic acid, 2-(4-chlorobenzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4680a,OC1=C(C=C(C=C1)[N+](=O)[O-])\C=C/C(=O)O,"InChI=1S/C9H7NO5/c11-8-3-2-7(10(14)15)5-6(8)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1-",pKa1,3.54,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(2-hydroxy-5-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4681,O=C(O)COC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C9H7NO6/c11-8(12)5-16-9(13)6-1-3-7(4-2-6)10(14)15/h1-4H,5H2,(H,11,12)",pKa1,2.93,,,E,,C74,,,"acetic acid, 2-(4-nitrobenzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4682,O=C1CCN(c2ccccc2)N1,"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)",pKa1,7.57,20,Extrapolated from values in ethanol-water,E3bg,Uncertain,T1,,,"2-Pyrazolin-3-one, 1-phenyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol-water +serjeant4683,O=C1C=NN(c2ccccc2)C1,"InChI=1S/C9H8N2O/c12-9-6-10-11(7-9)8-4-2-1-3-5-8/h1-6H,7H2",pKa1,9.05,20,Extrapolated from values in ethanol water,E3bg,Uncertain,T1,,,"2-Pyrazolin-4-one, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol water +serjeant4684,O=C1CC=NN1c1ccccc1,"InChI=1S/C9H8N2O/c12-9-6-7-10-11(9)8-4-2-1-3-5-8/h1-5,7H,6H2",pKa1,6.56,20,C=0.0025,E3bg,Approximate,T1,,,"2-Pyrazolin-5-one, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4685,Cc1csc2ccc(O)cc12,"InChI=1S/C9H8OS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,10H,1H3",pKa1,9.94,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-5-ol, 3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol +serjeant4686,Cc1csc2cc(O)ccc12,"InChI=1S/C9H8OS/c1-6-5-11-9-4-7(10)2-3-8(6)9/h2-5,10H,1H3",pKa1,9.7,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-6-ol, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant4687,Cc1csc2c(O)cccc12,"InChI=1S/C9H8OS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5,10H,1H3",pKa1,8.72,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-7-ol, 3-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol +serjeant4688,Cn1c(=O)[nH]c(=O)c2ccccc21,"InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(12)10-9(11)13/h2-5H,1H3,(H,10,12,13)",pKa1,9.85,25,C=0.001,E3bg,Approximate,G62,,,"quinazoline-2,4(1H,3H)-dione, 1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4689,Cn1c(=O)[nH]c2ccccc2c1=O,"InChI=1S/C9H8N2O2/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)",pKa1,10.6,25,C=0.001,E3bg,Uncertain,G2,,,"quinazoline-2,4(1H,3H)-dione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4690,CCOC(=O)c1nc2cnc[nH]c-2nc1=O,"InChI=1S/C9H8N4O3/c1-2-16-9(15)6-8(14)13-7-5(12-6)3-10-4-11-7/h3-4H,2H2,1H3,(H,10,11,13,14)",pKa1,5.53,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"Ethyl 1,7-dihydro-7-oxo-6-pteridinecarboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Pteridinecarboxylic acid ethyl ester, 1,7-dihydro-7-oxo",serjeant,,A,, +serjeant4691,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,"InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)",pKa1,2.86,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"propanoic acid, 2-(2,4-dichlorophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4692,O=C(O)CCOc1ccc(Cl)cc1Cl,"InChI=1S/C9H8Cl2O3/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)",pKa1,4.42,20,I=0.001,O5,Approximate,P60,Value in mixed solvent is also given,,"propanoic acid, 3-(2,4-dichlorophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4693,O=C(O)CSc1ccccc1C(=O)O,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,3.01,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(2-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4693,O=C(O)CSc1ccccc1C(=O)O,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,3.99,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(2-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4693,O=C(O)CSc1ccccc1C(=O)O,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,2.93,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4693,O=C(O)CSc1ccccc1C(=O)O,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,4.01,25,"I=0.1(NaClO4), concentration constants","E3bg, R3f",Approximate,S133,,,"acetic acid, 2-(2-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4694,O=C(O)CSc1cccc(C(=O)O)c1,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,3.28,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(3-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4694,O=C(O)CSc1cccc(C(=O)O)c1,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,4.15,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(3-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4695,O=C(O)CSc1ccc(C(=O)O)cc1,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa1,3.19,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(4-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4695,O=C(O)CSc1ccc(C(=O)O)cc1,"InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)",pKa2,4.29,20,"C=0.001, I=0.1(KNO3), mixed constants",E3bg,Approximate,P39,,,"acetic acid, 2-(4-carboxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4696,Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O,"InChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)",pKa1,2.1,20,,E3bg,Uncertain,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3-dimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4696,Cn1c(=O)c2nc(C(=O)O)c(=O)[nH]c2n(C)c1=O,"InChI=1S/C9H8N4O5/c1-12-5-3(7(15)13(2)9(12)18)10-4(8(16)17)6(14)11-5/h1-2H3,(H,11,14)(H,16,17)",pKa2,6.3,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3-dimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4697,Cc1c(C([N+](=O)[O-])[N+](=O)[O-])cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],"InChI=1S/C9H8N4O8/c1-4-6(9(12(18)19)13(20)21)3-7(10(14)15)5(2)8(4)11(16)17/h3,9H,1-2H3",pKa1,0.46,20,C=0.0001 (Ho in HClO4 solutions),O6,Uncertain,T58,,,"methane, (2,4-dimethyl-3,5-dinitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant4697a,Cc1cc(C#N)cc(C)c1O,"InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3",pKa1,8.19,25,C=0.0006,E3bg,Approximate,F16,,,"benzenecarbonitrile, 4-hydroxy-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4697b,OCc1c[nH]c2ccccc12,"InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2",pKa1(NH),16.5,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,"methanol, indol-3-yl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH +serjeant4698,Cc1ccc(C(O)C(F)(F)F)cc1,"InChI=1S/C9H9F3O/c1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8,13H,1H3",pKa1,12.04,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 2,2,2-trifluoro-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4699,CC(=NO)C(=O)c1ccccc1,"InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3",pKa1,9.31,25,C=0.0025,"E3bg, R4",Approximate,M40,,,"1-Propanone, 2-hydroxyimino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4699,CC(=NO)C(=O)c1ccccc1,"InChI=1S/C9H9NO2/c1-7(10-12)9(11)8-5-3-2-4-6-8/h2-6,12H,1H3",pKa1,9.1,25,"I=0.1 (KCl), concentration constant","E3bg, R4",Approximate,M40,,,"1-Propanone, 2-hydroxyimino-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant4700,COc1nc(NC(C)=O)nc2nccnc12,"InChI=1S/C9H9N5O2/c1-5(15)12-9-13-7-6(8(14-9)16-2)10-3-4-11-7/h3-4H,1-2H3,(H,11,12,13,14,15)",pKa1,1.95,20,,O5,Uncertain,P52,,,"acetamide, N-(4-methoxy-2-pteridinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4701,O=C(O)CCc1ccc(Cl)cc1,"InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)",pKa1,4.66,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4702,O=C(O)CCc1ccccc1Br,"InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)",pKa1,4.58,25,C=0.01,E3bg,Approximate,B114,,,"propanoic acid, 3-(2-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4703,O=C(O)CCc1ccccc1F,"InChI=1S/C9H9FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)",pKa1,4.6,25,C=0.01,E3bg,Approximate,B114,,,"propanoic acid, 3-(2-fluorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4704,COc1ccc(C(O)C(F)(F)F)cc1,"InChI=1S/C9H9F3O2/c1-14-7-4-2-6(3-5-7)8(13)9(10,11)12/h2-5,8,13H,1H3",pKa1,12.24,25,"I=0.1, mixed constant",O5,Approximate,S116,,,"ethanol, 2,2,2-trifluoro-1-(4-methoxyphenyl)- -","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4705,O=C(O)CNC(=O)c1ccccc1,"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",pKa1,3.59,40,I=0.3 (KCl),E3bg,Approximate,S84,,,"acetic acid, 2-(benzoylamino)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Glycine, N-benzoyl",serjeant,,A,, +serjeant4706a,O=C1C2C3C=CC(C3)C2C(=O)N1O,"InChI=1S/C9H9NO3/c11-8-6-4-1-2-5(3-4)7(6)9(12)10(8)13/h1-2,4-7,13H,3H2",pKa1,5.9,30,,E3bg,Uncertain,S117,,,"4-Azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione, 4-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4707,CC(=O)Nc1ccccc1C(=O)O,"InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)",pKa1,3.61,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P25, P24",,,"benzoic acid, 2-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant4708,CC(=O)Nc1cccc(C(=O)O)c1,"InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)",pKa1,4.03,25,C=0.001,E3bg,Approximate,B155,,,"benzoic acid, 3-acetylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4709a,NC=1C=C(C(=CC1)O)\C=C/C(=O)O,"InChI=1S/C9H9NO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,10H2,(H,12,13)/b4-1-",pKa1,3.49,30,Estimated value of mixed constant,,Uncertain,H36,,,"propenoic acid, 3-(3-amino-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4711,Cc1cc(Cl)ccc1OCC(=O)O,"InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)",pKa1,3.107,25,C=0.0005-0.0026,"C2, R1c",Reliable,M58,,,"acetic acid, 2-(4-chloro-2-methylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4712,O=C1CCc2ccccc2I(O)O1,"InChI=1S/C9H9IO3/c11-9-6-5-7-3-1-2-4-8(7)10(12)13-9/h1-4,12H,5-6H2",pKa1,7.37,23,Mixed constant,O5,Very uncertain,W42,,,"1,2-Benziodoxepin-3(1H)-one, 4,5-dihydro-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,23+3, +serjeant4713,O=C(O)CNC(=O)c1ccccc1O,"InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)",pKa1,3.41,25,I=0.1(NaClO4),E3bg,Approximate,P8,,,"acetic acid, 2-(2-hydroxybenzoylamino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4714,CC(=O)Nc1ccc(C(=O)O)c(O)c1,"InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)",pKa1,2.85,,,O5,,L56,,,"benzoic acid, 4-acetylamino-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4715,COc1cc(C=C[N+](=O)[O-])ccc1O,"InChI=1S/C9H9NO4/c1-14-9-6-7(2-3-8(9)11)4-5-10(12)13/h2-6,11H,1H3",pKa1,7.03,25,Extrapolated from data obtained in ethanol-water,E3bg,Uncertain,L50,,,"phenol, 2-methoxy-4-(2-nitrovinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol-water +serjeant4716,O=C(O)CCc1cccc([N+](=O)[O-])c1,"InChI=1S/C9H9NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)",pKa1,4.53,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4717,O=C(O)CCc1ccc([N+](=O)[O-])cc1,"InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)",pKa1,4.54,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4718,COc1cc(C(C)=O)cc([N+](=O)[O-])c1O,"InChI=1S/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(12)8(4-6)15-2/h3-4,12H,1-2H3",pKa1,4.35,25,Extrapolated from data obtained in ethanol-water,O5,Uncertain,L50,,,"acetophenone, 4-hydroxy-3-methoxy-5-nitro-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, ethanol-water +serjeant4719,Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O,"InChI=1S/C9H9NO5/c1-4-3-6(10(14)15)5(2)7(8(4)11)9(12)13/h3,11H,1-2H3,(H,12,13)",pKa1,2.78,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4719,Cc1cc([N+](=O)[O-])c(C)c(C(=O)O)c1O,"InChI=1S/C9H9NO5/c1-4-3-6(10(14)15)5(2)7(8(4)11)9(12)13/h3,11H,1-2H3,(H,12,13)",pKa2,8.54,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,F35a,,,"benzoic acid, 2-hydroxy-3,6-dimethyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4720,CCOC(=O)c1ccc([N+](=O)[O-])c(O)c1,"InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5,11H,2H2,1H3",pKa1,6.11,25,"C=0.00001-0.0001, I=0.1, mixed constant",O5,Approximate,H11,,,Ethyl 3-hydroxy-4-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4721,CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1,"InChI=1S/C9H9NO5/c1-2-15-9(12)6-3-4-8(11)7(5-6)10(13)14/h3-5,11H,2H2,1H3",pKa1,5.44,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,Ethyl 4-hydroxy-3-nitrobenzoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4722,Cc1cc(C)c([N+](=O)[O-])cc1C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C9H9N3O6/c1-5-3-6(2)8(10(13)14)4-7(5)9(11(15)16)12(17)18/h3-4,9H,1-2H3",pKa1,0.91,20,C=0.0001 (Ho in solutions),O6,Uncertain,T58,,,"methane, (2,4-dimethyl-5-nitrophenyl)dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4723,CCc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C9H9N3O7/c1-3-5-6(10(14)15)4(2)7(11(16)17)9(13)8(5)12(18)19/h13H,3H2,1-2H3",pKa1,3.3,not_stated,Mixed constant,E3bg,Uncertain,M100,,,"phenol, 3-ethyl-5-methyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4724,CC(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C9H9N3O7/c1-4(2)7-5(10(14)15)3-6(11(16)17)9(13)8(7)12(18)19/h3-4,13H,1-2H3",pKa1,3.4,not_stated,Mixed constant,E3bg,Uncertain,M100,,,"phenol, 3-isopropyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4725,Cn1c(-c2ccccc2)n[nH]c1=S,"InChI=1S/C9H9N3S/c1-12-8(10-11-9(12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13)",pKa1,7.66,25,"C=0.004, mixed constant",E3bg,Approximate,S9,,,"1,2,4-Triazole-3(2H)-thione, 4-methyl-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4726,Cc1nc2cnc(=O)n(C)c2nc1C,"InChI=1S/C9H10N4O/c1-5-6(2)12-8-7(11-5)4-10-9(14)13(8)3/h4H,1-3H3",pKa1,11.74,20,C=0.005,E3bg,Uncertain,B128,,,"pteridin-2(1H)-one, 1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4728,N#CC1C(=O)NC(=O)C12CCCC2,"InChI=1S/C9H10N2O2/c10-5-6-7(12)11-8(13)9(6)3-1-2-4-9/h6H,1-4H2,(H,11,12,13)",pK(NH),7.28,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"2-Azaspiro[4,4]nonane-4-carbonitrile, 1,3-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant4729,CC(=O)CC(=O)Nc1ccccn1,"InChI=1S/C9H10N2O2/c1-7(12)6-9(13)11-8-4-2-3-5-10-8/h2-5H,6H2,1H3,(H,10,11,13)",pKa1,9.72,25,,"E3bg, R4",Approximate,H19,,,"butanamide, 3-oxo-N-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4730,Cc1nc2c(=O)[nH]c(=O)n(C)c2nc1C,"InChI=1S/C9H10N4O2/c1-4-5(2)11-7-6(10-4)8(14)12-9(15)13(7)3/h1-3H3,(H,12,14,15)",pKa1,9.06,20,C=0.0033,E3bg,Approximate,B135,,,"pteridine-2,4(1H,3H)-dione, 1,6,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4731,Cc1nc2c(=O)[nH]c(=O)nc-2n(C)c1C,"InChI=1S/C9H10N4O2/c1-4-5(2)13(3)7-6(10-4)8(14)12-9(15)11-7/h1-3H3,(H,12,14,15)",pKa1,9.83,20,C=0.0025,E3bg,Approximate,B135,,,"pteridine-2,4(3H,8H)-dione, 6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4732,CC(=O)CC1NC(=O)Nc2nccnc21,"InChI=1S/C9H10N4O2/c1-5(14)4-6-7-8(11-3-2-10-7)13-9(15)12-6/h2-3,6H,4H2,1H3,(H2,11,12,13,15)",pKa1,12.38,20,C=0.0002 in 0.01M buffer,O5,Approximate,A27,,,"pteridin-2(1H)-one, 4-acetonyl-3,4-dihydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4733,COc1ncc2nc(C)c(=O)n(C)c2n1,"InChI=1S/C9H10N4O2/c1-5-8(14)13(2)7-6(11-5)4-10-9(12-7)15-3/h4H,1-3H3",pKa1,13,20,C=0.00004,O5,Uncertain,J4,,,"pteridin-7(8H)-one, 2-methoxy-6,8-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4734,O=C(O)CSCc1ccccc1,"InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",pKa1,3.708,25,"C=0.001, I=0.10(KNO3), concentration constant",E3bg,Approximate,P40,,,"acetic acid, 2-benzylthio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4735,Cc1ccccc1SCC(=O)O,"InChI=1S/C9H10O2S/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.38,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4736,Cc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.604,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4736,Cc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.39,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4737,Cc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.689,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4737,Cc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.45,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4738,CSc1ccccc1SCC(=O)O,"InChI=1S/C9H10O2S2/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.57,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylthiophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4739,CSc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O2S2/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.468,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-methylthiophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4740,CSc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O2S2/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.52,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylthiophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4741,Cc1ccccc1[Se]CC(=O)O,"InChI=1S/C9H10O2Se/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.76,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4742,Cc1cccc([Se]CC(=O)O)c1,"InChI=1S/C9H10O2Se/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.78,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4743,Cc1ccc([Se]CC(=O)O)cc1,"InChI=1S/C9H10O2Se/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.83,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4744,CC(=O)C(C)C(=O)c1ccc[se]1,"InChI=1S/C9H10O2Se/c1-6(7(2)10)9(11)8-4-3-5-12-8/h3-6H,1-2H3",pKa1,10.4,25,I=0.1(NaClO4),,,E7,,,"1,3-Butanedione, 2-methyl-1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room_temp, +serjeant4745,CCC(=O)CC(=O)c1ccc[se]1,"InChI=1S/C9H10O2Se/c1-2-7(10)6-8(11)9-4-3-5-12-9/h3-5H,2,6H2,1H3",pKa1,8.85,25,I=0.1(NaClO4),,,E7,,,"1,3-Pentanedione, 1-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room_temp, +serjeant4746,CN1CC(O)C2=CC(=NO)C(=O)C=C21,"InChI=1S/C9H10N2O3/c1-11-4-9(13)5-2-6(10-14)8(12)3-7(5)11/h2-3,9,13-14H,4H2,1H3",pK(NOH),8.6,20,"C=0.005, mixed constant",E3d,Uncertain,R20,,,"6-Indolinone, 5,6-dihydro-3-hydroxy-5-hydroxyimino-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant4748,O=C(O)c1nc(O)nc2c1CCCC2,"InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)",pKaH1,-0.82,20,C=0.00003,O6,Uncertain,A75,,,"quinazolinecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant4748,O=C(O)c1nc(O)nc2c1CCCC2,"InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)",pKa1,3.36,20,"C=0.00014, I=0.01",O5,Approximate,A75,,,"quinazolinecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4748,O=C(O)c1nc(O)nc2c1CCCC2,"InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)",pKa2,10.38,20,"C=0.00014, I=0.01",O5,Approximate,A75,,,"quinazolinecarboxylic acid, 5,6,7,8-tetrahydro-2-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4749,Cc1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C,"InChI=1S/C9H10N4O3/c1-4-7(14)11-5-6(10-4)12(2)9(16)13(3)8(5)15/h1-3H3,(H,11,14)",pKa1,6.7,20,,E3bg,Approximate,P43,,,"pteridine-2,4,6(1H,3H,5H)-trione, 1,3,7-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4751,Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O,"InChI=1S/C9H10N4O3/c1-4-7(14)11-6-5(10-4)8(15)13(3)9(16)12(6)2/h1-3H3,(H,11,14)",pKa1,3.8,20,,E3bg,Approximate,P42,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1,3,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4752,Cc1nc2c(=O)n(C)c(=O)[nH]c2n(C)c1=O,"InChI=1S/C9H10N4O3/c1-4-7(14)12(2)6-5(10-4)8(15)13(3)9(16)11-6/h1-3H3,(H,11,16)",pKa1,4.22,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3,6,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4753,COc1ccccc1SCC(=O)O,"InChI=1S/C9H10O3S/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.59,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4754,COc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.39,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4754,COc1cccc(SCC(=O)O)c1,"InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.546,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4755,COc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O3S/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.54,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4755,COc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H10O3S/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.7,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methoxyphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4756,Cc1cccc(S(=O)CC(=O)O)c1,"InChI=1S/C9H10O3S/c1-7-3-2-4-8(5-7)13(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.756,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(m-tolyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4757,Cc1ccc(S(=O)CC(=O)O)cc1,"InChI=1S/C9H10O3S/c1-7-2-4-8(5-3-7)13(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.74,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(p-tolyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4758,COc1ccccc1[Se]CC(=O)O,"InChI=1S/C9H10O3Se/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.87,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4759,COc1cccc([Se]CC(=O)O)c1,"InChI=1S/C9H10O3Se/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.73,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4760,COc1ccc([Se]CC(=O)O)cc1,"InChI=1S/C9H10O3Se/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.86,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4762,Cn1c(=O)c2[nH]c(=O)c(=O)n(C)c2n(C)c1=O,"InChI=1S/C9H10N4O4/c1-11-6-4(10-5(14)8(11)16)7(15)13(3)9(17)12(6)2/h1-3H3,(H,10,14)",pKa1,7.64,20,C=0.001,E3bg,Uncertain,P46,,,"pteridine-2,4,6,7(1H,3H,5H,8H)-tetrone, 1,3-8-trimethyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4763,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O,"InChI=1S/C9H10N4O4/c1-4-8(16)13(2-3-14)6-5(10-4)7(15)12-9(17)11-6/h14H,2-3H2,1H3,(H2,11,12,15,17)",pKa1,4,20,,E3bg,Approximate,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4763,Cc1nc2c(=O)[nH]c(=O)[nH]c2n(CCO)c1=O,"InChI=1S/C9H10N4O4/c1-4-8(16)13(2-3-14)6-5(10-4)7(15)12-9(17)11-6/h14H,2-3H2,1H3,(H2,11,12,15,17)",pKa2,13.1,20,,O6,Uncertain,P54,,,"pteridine-2,4,7(1H,3H,8H)-trione, 8-(2-hydroxyethyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4764,COc1ccc(S(=O)CC(=O)O)cc1,"InChI=1S/C9H10O4S/c1-13-7-2-4-8(5-3-7)14(12)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.754,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methoxyphenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4765,Cc1cccc(S(=O)(=O)CC(=O)O)c1,"InChI=1S/C9H10O4S/c1-7-3-2-4-8(5-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.567,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(m-tolyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4766,Cc1ccc(S(=O)(=O)CC(=O)O)cc1,"InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.542,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(p-tolyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4767,O=[N+]([O-])C(COCc1ccccc1)[N+](=O)[O-],"InChI=1S/C9H10N2O5/c12-10(13)9(11(14)15)7-16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",pKa1,3.44,20,,O5,Approximate,T58a,,,"ethane, 1-benzyloxy-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4768,CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,"InChI=1S/C9H10N2O5/c1-5(2)7-3-6(10(13)14)4-8(9(7)12)11(15)16/h3-5,12H,1-2H3",pKa1,4.536,25,C=0.0001,O5a,Approximate,R30,,,"phenol, 2-isopropyl-4,6-dinitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4769,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa2,6.8,not_stated,"C=0.00025, I=0.9",O5,Uncertain,R24,,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,3-Nitrotyrosine,serjeant,,A,, +serjeant4769,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa2,6.8,not_stated,I=1.0,O5,Uncertain,M42,,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,3-Nitrotyrosine,serjeant,,A,, +serjeant4769,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1",pKa2,7.5,not_stated,value in 8M urea,O5,Uncertain,M42,,,"propanoic acid, 2-amino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,3-Nitrotyrosine,serjeant,,A,, +serjeant4770,CS(=O)(=O)c1ccc(OCC(=O)O)cc1,"InChI=1S/C9H10O5S/c1-15(12,13)8-4-2-7(3-5-8)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.85,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-mesylphenoxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4771,COc1cccc(S(=O)(=O)CC(=O)O)c1,"InChI=1S/C9H10O5S/c1-14-7-3-2-4-8(5-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.588,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(3-methoxyphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4772,COc1ccc(S(=O)(=O)CC(=O)O)cc1,"InChI=1S/C9H10O5S/c1-14-7-2-4-8(5-3-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,2.602,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-methoxyphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4773,Cc1nc2cnc(=S)nc-2n(C)c1C,"InChI=1S/C9H10N4S/c1-5-6(2)13(3)8-7(11-5)4-10-9(14)12-8/h4H,1-3H3",pKa1,8.8,20,C=0.00004 in 0.01M buffer,O5,Approximate,J4,,,"pteridine-2(8H)-thione, 6,7,8-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4774,CCN=Cc1ccccc1O,"InChI=1S/C9H11NO/c1-2-10-7-8-5-3-4-6-9(8)11/h3-7,11H,2H2,1H3",pK(OH),11.8,25,,O5,Uncertain,G44,,,"phenol, 2-ethyliminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant4775,CC(=O)N(C)c1ccccc1O,"InChI=1S/C9H11NO2/c1-7(11)10(2)8-5-3-4-6-9(8)12/h3-6,12H,1-2H3",pKa1,8.6,25,,E,Uncertain,V13,,,"acetamide, N-(2-hydroxyphenyl)-N-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25+0.5, +serjeant4776,NCc1cccc(CC(=O)O)c1,"InChI=1S/C9H11NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)",pKa1,3.83,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(3-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4777,NCc1ccc(CC(=O)O)cc1,"InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)",pKa1,3.88,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"acetic acid, 2-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4778,CN(C)c1ccccc1C(=O)O,"InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)",pKa1,8.51,25,"I=0.105, mixed constant",E3bg,Approximate,H20,,,"benzoic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4779,N#CC12CCC(C(=O)O)(CC1)C2,"InChI=1S/C9H11NO2/c10-6-8-1-3-9(5-8,4-2-8)7(11)12/h1-5H2,(H,11,12)",pKa1,4.227,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-cyano-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4780,N[C@@H](Cc1ccccc1)C(=O)O,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",pKa1,9.02,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"propanoic acid, 2-amino-3-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Phenylalanine,serjeant,,A,, +serjeant4781,Nc1nc2c(c(C(=O)O)n1)CCCC2,"InChI=1S/C9H11N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h1-4H2,(H,13,14)(H2,10,11,12)",pKaH1,0.61,20,"C=0.000035, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4781,Nc1nc2c(c(C(=O)O)n1)CCCC2,"InChI=1S/C9H11N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h1-4H2,(H,13,14)(H2,10,11,12)",pKa1,4.72,20,"C=0.000035, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4782,C[S+](C)c1cccc(C(=O)O)c1,"InChI=1S/C9H10O2S/c1-12(2)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3/p+1",pKa1,3.2,25,(cation) Anion=p-toluene sulfonate,E3ag,Approximate,B103,,,"benzoic acid, 3-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4783,C[S+](C)c1ccc(C(=O)O)cc1,"InChI=1S/C9H10O2S/c1-12(2)8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3/p+1",pKa1,3.3,25,(cation) Anion=p-toluene sulfonate,E3ag,Approximate,B103,,,"benzoic acid, 4-dimethylsulfonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4784,CCOc1cc(N)ccc1C(=O)O,"InChI=1S/C9H11NO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)",pKa1,5.32,,Conditions not stated,E3bg,Uncertain,V3,,,"benzoic acid, 4-amino-2-ethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4785,O=C(NO)C(CO)c1ccccc1,"InChI=1S/C9H11NO3/c11-6-8(9(12)10-13)7-4-2-1-3-5-7/h1-5,8,11,13H,6H2,(H,10,12)",pKa1,9,25,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,G38,,,"propanohydroxamic acid, 3-hydroxy-2-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4786,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKaH1,2.25,25,"I=0.1(KCl), mixed constant",O5,Uncertain,S54,,,"propanoic acid, 2-amino-3-(p-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Tyrosine,serjeant,,AH,, +serjeant4786,N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",pKa1,10.07,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"propanoic acid, 2-amino-3-(p-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Tyrosine,serjeant,,A,, +serjeant4787,C=CCn1c(=O)[nH]c(=O)n(CC=C)c1=O,"InChI=1S/C9H11N3O3/c1-3-5-11-7(13)10-8(14)12(6-4-2)9(11)15/h3-4H,1-2,5-6H2,(H,10,13,14)",pKa1,7.21,,Conditions not stated,,Uncertain,A73,,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,5-diallyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4788,CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2,"InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)",pKa1,0.57,20,"C=0.002, mixed constants;",O6,Uncertain,C59,,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4788,CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2,"InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)",pKa1,7.31,,"C=0.002, mixed constants;",E3bg,Uncertain,C59,,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4788,CN(C)c1nc2c(c(C(=O)O)n1)NC(=O)CN2,"InChI=1S/C9H11N5O3/c1-14(2)9-12-6(8(16)17)5-7(13-9)10-3-4(15)11-5/h3H2,1-2H3,(H,11,15)(H,16,17)(H,10,12,13)",pKa1,>13,,"C=0.002, mixed constants;",O7,Uncertain,C59,,,"4-Pteridinecarboxylic acid, 2-dimethylamino-5,6,7,8-tetrahydro-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4789,CCNc1ncc2c(n1)NC(=O)C(C(=O)O)N2,"InChI=1S/C9H11N5O3/c1-2-10-9-11-3-4-6(14-9)13-7(15)5(12-4)8(16)17/h3,5,12H,2H2,1H3,(H,16,17)(H2,10,11,13,14,15)",pKa1,7.16,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-ethylamino-5,6,7,8-tetrahydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4790,CC1(C)C(=O)NC(=O)C12CCC(=O)O2,"InChI=1S/C9H11NO4/c1-8(2)6(12)10-7(13)9(8)4-3-5(11)14-9/h3-4H2,1-2H3,(H,10,12,13)",pKa1,7.9,,Conditions not stated,E3bg,Uncertain,C62,,,"1-Oxa-7-azaspiro[4.4]nonane-2,6,8-trione, 9,9-dimethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4791,O=C(O)CN(CC(=O)O)Cc1ccco1,"InChI=1S/C9H11NO5/c11-8(12)5-10(6-9(13)14)4-7-2-1-3-15-7/h1-3H,4-6H2,(H,11,12)(H,13,14)",pKaH1,2.17,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I111,,,"3-Azapentanedioic acid, 3-furfuryl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-furfuryl",serjeant,,AH,, +serjeant4791,O=C(O)CN(CC(=O)O)Cc1ccco1,"InChI=1S/C9H11NO5/c11-8(12)5-10(6-9(13)14)4-7-2-1-3-15-7/h1-3H,4-6H2,(H,11,12)(H,13,14)",pKa1,8.41,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I111,,,"3-Azapentanedioic acid, 3-furfuryl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-furfuryl",serjeant,,A,, +serjeant4792,COP(=O)(OC)c1cccc(C(=O)O)c1,"InChI=1S/C9H11O5P/c1-13-15(12,14-2)8-5-3-4-7(6-8)9(10)11/h3-6H,1-2H3,(H,10,11)",pKa1,3.74,25,Conditions not stated,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 3-dimethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4793,COP(=O)(OC)c1ccc(C(=O)O)cc1,"InChI=1S/C9H11O5P/c1-13-15(12,14-2)8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3,(H,10,11)",pKa1,3.61,25,Conditions not stated,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 4-dimethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKaH1,1.85,20,I=0.1((CH3)4N.NO3) titration with (CH3)4NOH,E,,F38,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,AH,, +serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKa1,2.67,20,I=0.1((CH3)4N.NO3) titration with (CH3)4NOH,E,,F38,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,A,, +serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKa2,9.81,20,I=0.1((CH3)4N.NO3) titration with (CH3)4NOH,E,,F38,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,A,, +serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKa1,2.67,20,I=0.11(CH3)4N.NO3),E3bg,Approximate,I9,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,A,20 (assumed), +serjeant4794,CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O,"InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)",pKa2,9.81,20,I=0.11(CH3)4N.NO3),E3bg,Approximate,I9,,,"3-Azapentanedioic acid, 3-(1-methyl-2,4,6-trioxohexahydropyrimidin-5-yl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-methyl-2,4,6- trioxohexahydropyrimidin-5-yl)",serjeant,,A,20 (assumed), +serjeant4795,Sc1cccc2c1NCCC2,"InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKaH1,3.38,,Microscopic constants also given,,,S123,,,"8-Quinolinethiol, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,, +serjeant4795,Sc1cccc2c1NCCC2,"InChI=1S/C9H11NS/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10-11H,2,4,6H2",pKa1,6.63,,Microscopic constants also given,,,S123,,,"8-Quinolinethiol, 1,2,3,4-tetrahydro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4796,CN(Cc1ccccc1)C(=S)S,"InChI=1S/C9H11NS2/c1-10(9(11)12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)",pKa1,4.66,,C=0.1,E,,T65,,,"methanedithioic acid, (N-benzyl-N-methyl)amino-",['manual_no_smiles'],1,"Dithiocarbamic acid, N-benzyl-N-methyl",serjeant,,A,, +serjeant4797,CC(O)(C(=N)N)c1ccccc1,"InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)",pKaH1,10.96,25,"Decomposition I=0.1 (KCl) occurs; results obtained from extrapolation, to zero time",E3ag,Uncertain,G34,,,"propanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Atrolactamidine,serjeant,,AH,, +serjeant4797,CC(O)(C(=N)N)c1ccccc1,"InChI=1S/C9H12N2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H3,10,11)",pKa1,12.72,25,"Decomposition I=0.1 (KCl) occurs; results obtained from extrapolation, to zero time",E3ag,Uncertain,G34,,,"propanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Atrolactamidine,serjeant,,A,, +serjeant4798,Cc1nc(=O)c2c([nH]1)CCCC2,"InChI=1S/C9H12N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)",pKaH1,3.73,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl- -","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant4798,Cc1nc(=O)c2c([nH]1)CCCC2,"InChI=1S/C9H12N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)",pKa1,10.5,20,"C<0.001, I=0.01, mixed constants",O5,Approximate,B134,,,"quinazolin-4(1H)-one, 5,6,7,8-tetrahydro-2-methyl- -","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4799,CN(C)c1ccccc1C(=O)NO,"InChI=1S/C9H12N2O2/c1-11(2)8-6-4-3-5-7(8)9(12)10-13/h3-6,13H,1-2H3,(H,10,12)",pKa1,9.05,30,,E3bg,Uncertain,S117,,,"benzohydroxamic acid, 2-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4800,O=S(O)CCCc1ccccc1,"InChI=1S/C9H12O2S/c10-12(11)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11)",pKa1,2.05,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,"1-Propanesulfinic-acid, 3-phenyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant4801,O=c1[nH]cc(C2CCCC2O)c(=O)[nH]1,"InChI=1S/C9H12N2O3/c12-7-3-1-2-5(7)6-4-10-9(14)11-8(6)13/h4-5,7,12H,1-3H2,(H2,10,11,13,14)",pKa1,9.7,,Conditions not stated,O5,Uncertain,F20,,,"pyrimidine-2,4(1H,3H)-dione, 5-(2-hydroxycyclopentanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4802,Cc1cn(C2CCCO2)c(=O)[nH]c1=O,"InChI=1S/C9H12N2O3/c1-6-5-11(7-3-2-4-14-7)9(13)10-8(6)12/h5,7H,2-4H2,1H3,(H,10,12,13)",pKa1,9.59,,Conditions not stated,O5,Uncertain,G17,,,"pyrimidine-2,4(1H,3H)-dione, 5-methyl-1-oxolan-2-yl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4803,CCn1c(=O)c2[nH]c(=O)[nH]c2n(CC)c1=O,"InChI=1S/C9H12N4O3/c1-3-12-6-5(10-8(15)11-6)7(14)13(4-2)9(12)16/h3-4H2,1-2H3,(H2,10,11,15)",pKa1,5.75,not_stated,Mixed constant,O5,Uncertain,B65,,,"purine-2,6,8(1H,3H,7H)-trione, 1,3-diethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4803a,Cc1cc(O)cc(C)c1S(C)(=O)=O,"InChI=1S/C9H12O3S/c1-6-4-8(10)5-7(2)9(6)13(3,11)12/h4-5,10H,1-3H3",pKa1,8.13,25,,,Uncertain,C76,,,"phenol, 4-mesyl-3,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4804,COC(=O)C1=CN(C)C(=O)NC1CC(=O)O,"InChI=1S/C9H12N2O5/c1-11-4-5(8(14)16-2)6(3-7(12)13)10-9(11)15/h4,6H,3H2,1-2H3,(H,10,15)(H,12,13)",pKa1,4.4,,Conditions not stated,,Uncertain,S136,,,"acetic acid, 2-(1,2,3,4-tetrahydro-5-methoxycarbonyl-1-methyl-2-oxopyrimidin-4-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4805,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)",pKaH1,3.6,20,"C=0.002, mixed constants;",E3bg,Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-4-carboxy-2-ethoxypyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4805,CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)",pKa1,7.33,20,"C=0.002, mixed constants;",E3bg,Approximate,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-4-carboxy-2-ethoxypyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4806,O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-4-2-17-7(6(14)5(4)13)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1",pKa3,9.6,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AF,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribopyranosyl)-",serjeant,,A,, +serjeant4806,O=c1[nH]cc([C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-4-2-17-7(6(14)5(4)13)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1",pKa4,>13,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AF,"['OPSIN_nickname1', 'chemaxon_nickname1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribopyranosyl)-",serjeant,,A,, +serjeant4807,O=c1ccn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-4-3-17-8(7(15)6(4)14)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKa3,9.6,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AS,['manual_no_smiles'],1,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribopyranosyl)-)",serjeant,,A,, +serjeant4807,O=c1ccn([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-4-3-17-8(7(15)6(4)14)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKa4,>13,,Conditions not stated,O5,Very uncertain,C73,,,Pseudouridine AS,['manual_no_smiles'],1,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribopyranosyl)-)",serjeant,,A,, +serjeant4808,O=c1[nH]cc([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1",pKa1,9.19,30,,O5,Approximate,O5,,,Pseudouridine B,"['pubchem_name1', 'manual_only_one']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(α-D-ribofuranosyl)-)",serjeant,,A,, +serjeant4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",pKa1,9.1,not_stated,I=0.05,O5,Uncertain,D53,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,,A,, +serjeant4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",pKa2,12.5,not_stated,I=0.05,O5,Uncertain,D53,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,,A,, +serjeant4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",pKa1,8.97,30,I=0.05,O5,Approximate,O5,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,,A,, +serjeant4809,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",pKa1,9,,Conditions not stated,E3bg,Uncertain,C27,,,Pseudouridine C,"['cirpy_name1', 'chemaxon_name1']",2,"Pyrimidine-2,4(1H,3H)-dione, 5-(β-D-ribofuranosyl)-)",serjeant,,A,, +serjeant4810,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKa1,9.2,20,I=1.0(NaNO3),E3bg,Approximate,F19,,,Uridine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidine-2,4(1H,3H)-dione, 1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4810,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",pKa1,9.25,25,titrant (CH3)4NOH,E3bg,Approximate,J16,,,Uridine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidine-2,4(1H,3H)-dione, 1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4811,Cc1nc(=S)c2c([nH]1)CCCC2,"InChI=1S/C9H12N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)",pKaH1,2.35,20,"C<0.001, I=0.01, mixed constant",O5,Uncertain,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4811,Cc1nc(=S)c2c([nH]1)CCCC2,"InChI=1S/C9H12N2S/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H2,1H3,(H,10,11,12)",pKa1,8.91,20,"C<0.001, I=0.01, mixed constant",O5,Approximate,B134,,,"quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4812,NCCCc1ccccc1O,"InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6,11H,3,5,7,10H2",pKa1(OH),9.51,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-(3-aminopropyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4813,CN(C)Cc1ccccc1O,"InChI=1S/C9H13NO/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3",pKa1(OH),8.62,25,"I=0.1 (KCl), mixed constant",O5,Approximate,E19,,,"phenol, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4813,CN(C)Cc1ccccc1O,"InChI=1S/C9H13NO/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3",pKa1,8.53,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4814,CN(C)Cc1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2)7-8-4-3-5-9(11)6-8/h3-6,11H,7H2,1-2H3",pKa1(OH),8.88,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4815,CN(C)Cc1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2)7-8-3-5-9(11)6-4-8/h3-6,11H,7H2,1-2H3",pKa1(OH),8.83,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4816,CN(C)c1ccc(C(=O)NN)cc1,"InChI=1S/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)",pKa1(NH),13.03,25,Mixed constant (?),O5,Uncertain,"T43, T44",,,"benzohydrazide, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4817,CCN(O)N=Nc1ccc(C)cc1,"InChI=1S/C9H13N3O/c1-3-12(13)11-10-9-6-4-8(2)5-7-9/h4-7,13H,3H2,1-2H3",pKa1,12.67,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-ethyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4818,CCCN(O)N=Nc1ccccc1,"InChI=1S/C9H13N3O/c1-2-8-12(13)11-10-9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3",pKa1,12.39,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4819,CN(C)Cc1cccc(O)c1O,"InChI=1S/C9H13NO2/c1-10(2)6-7-4-3-5-8(11)9(7)12/h3-5,11-12H,6H2,1-2H3",pKa1,8.01,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4820,O=C(O)C#CCN1CCCCC1,"InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)",pKaH1,1.78,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4820,O=C(O)C#CCN1CCCCC1,"InChI=1S/C9H13NO2/c11-9(12)5-4-8-10-6-2-1-3-7-10/h1-3,6-8H2,(H,11,12)",pKa1,8.03,20,Mixed constants,E3bg,Approximate,B39,,,"2-Butynoic acid, 4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4821,CCN(O)N=Nc1ccc(OC)cc1,"InChI=1S/C9H13N3O2/c1-3-12(13)11-10-8-4-6-9(14-2)7-5-8/h4-7,13H,3H2,1-2H3",pKa1,12.85,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-ethyl-1-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4822,Nc1nc(=O)[nH]cc1C1CCCC1O,"InChI=1S/C9H13N3O2/c10-8-6(4-11-9(14)12-8)5-2-1-3-7(5)13/h4-5,7,13H,1-3H2,(H3,10,11,12,14)",pKa1,4.49,,Conditions not stated,O5,Uncertain,F20,,,"pyrimidin-2(1H)-one, 4-amino-5-(2'-hydroxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4823,NC1=NC2=C(CCCC2)C(C(=O)O)N1,"InChI=1S/C9H13N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h7H,1-4H2,(H,13,14)(H3,10,11,12)",pKaH1,2.71,20,"C=0.0001, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-3,4,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4823,NC1=NC2=C(CCCC2)C(C(=O)O)N1,"InChI=1S/C9H13N3O2/c10-9-11-6-4-2-1-3-5(6)7(12-9)8(13)14/h7H,1-4H2,(H,13,14)(H3,10,11,12)",pKa1,12.22,20,"C=0.0001, I=0.01",O5,Approximate,A75,,,"4-Quinazolinecarboxylic acid, 2-amino-3,4,5,6,7,8-hexahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4824,O=C(O)C12CCC(Br)(CC1)CC2,"InChI=1S/C9H13BrO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)",pKa1,4.619,25,,"E3bg, D4",Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-bromo-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4825,CN(C)Cc1cc(O)c(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10(2)5-6-3-7(11)9(13)8(12)4-6/h3-4,11-13H,5H2,1-2H3",pKa1,8.26,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2,3-Benzenetriol, 5-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKaH1([-] isomer),2.75,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,AH,, +serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa1([-] isomer),9.61,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, +serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa2([-] isomer),10.98,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, +serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa1([+] isomer),9.17,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, +serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa2([+] isomer),10.57,0,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, +serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa1([+] isomer),8.64,25,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, +serjeant4826,CNC[C@H](O)c1ccc(O)c(O)c1,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",pKa2([+] isomer),9.96,25,"I=0.06(KCl), mixed constants",E3bg,Approximate,A65,,,"ethanol, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Adrenaline,serjeant,,A,, +serjeant4827,CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1,"InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)",pKa1,9.85,20,"C=0.005, mixed constant;",E3bg,Uncertain,C59,pK assignment discussed,,"acetic acid, 2-(5-amino-4-carboxy-2-dimethylaminopyrimidin-6-yl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,4.09,20,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,4.23,20,"I=1.0(NaNO3), mixed constant",E3bg,Approximate,F19,,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,4.19,10,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.99,30,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.89,40,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.81,50,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.73,60,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.65,70,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4828,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",pKa1,3.58,80,I=0.1-1.0,"O5, R4",Approximate,W48,Thermodynamic quantities are derived from the results,,Cytidine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Pyrimidin-2(1H)-one, 4-amino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKa1,2.71,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T30,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKa2,9.33,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T30,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKaH1,1.3,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,T30,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,25 (assumed), +serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKa1,2.71,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,K68,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKa2,9.33,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,K68,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4829,O=C(O)CN1C(C(=O)O)CCCC1C(=O)O,"InChI=1S/C9H13NO6/c11-7(12)4-10-5(8(13)14)2-1-3-6(10)9(15)16/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16)",pKaH1,1.3,25,"C=0.001-0.002, I=0.1(KNO3), concentration constants",E3bg,Uncertain,K68,,,"2,6-Piperidinedicarboxylic acid, 1-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,25 (assumed), +serjeant4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKaH1,2.1,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,2.7,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,4.8,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4831,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,9.66,20,,E,,E22,,,"3-Azaheptanedioic acid, 4-carboxy-3-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4832,NC(CS)Cc1ccccc1,"InChI=1S/C9H13NS/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2",pKaH1,7.93,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4832,NC(CS)Cc1ccccc1,"InChI=1S/C9H13NS/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2",pKa1,10.29,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"1-Propanethiol, 2-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4833,NCC(S)Cc1ccccc1,"InChI=1S/C9H13NS/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2",pKaH1,8,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4833,NCC(S)Cc1ccccc1,"InChI=1S/C9H13NS/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2",pKa1,11.04,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4833a,C[N+](C)(C)c1ccccc1O,"InChI=1S/C9H13NO/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7H,1-3H3/p+1",pKa1,7.43,25,"(cation) I=0.1 (KCl), mixed constant +(anion=iodide)",E3bg,Approximate,E20,,,"phenol, 2-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4834,C[N+](C)(C)c1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1",pKa1,8.06,25,(cation) (Anion=chloride),O5,Approximate,K40,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4834,C[N+](C)(C)c1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1",pKa1,8.12,25,"(cation), I=0.1 (KCl), mixed constant (anion=iodide)",E3bg,Approximate,E20,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4834,C[N+](C)(C)c1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1",pKa1,8.03,not_stated,"(cation), I=0.01, (anion=iodide)",E3ag,Uncertain,O2,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4834,C[N+](C)(C)c1cccc(O)c1,"InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1",pKa1,8.04,25,"(cation), (Anion=p-toluenesulfonate)",E3ag,Approximate,B103,,,"phenol, 3-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.35,25,(cation) (Anion=chloride),O5,Approximate,K40,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.34,25,(cation) (Anion=chloride),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.9,25,(cation),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.3,25,"(cation) I=0.1 (KCl), mixed constant (anion=iodide)",E3bg,Approximate,E20,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.21,not_stated,"(cation) I=0.01, (anion=iodide)",E3ag,Uncertain,O2,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4835,C[N+](C)(C)c1ccc(O)cc1,"InChI=1S/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1",pKa1,8.34,25,(cation) (Anion=p-toluenesulfonate),E3ag,Approximate,B103,,,"phenol, 4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4836,Cn1cc(C(C)(C)C)c(=O)[nH]c1=O,"InChI=1S/C9H14N2O2/c1-9(2,3)6-5-11(4)8(13)10-7(6)12/h5H,1-4H3,(H,10,12,13)",pKa1,10.8,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-1-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4837,Cn1c(=O)[nH]cc(C(C)(C)C)c1=O,"InChI=1S/C9H14N2O2/c1-9(2,3)6-5-10-8(13)11(4)7(6)12/h5H,1-4H3,(H,10,13)",pKa1,10.9,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4838,CCC1(CC)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)",pKa1,8.45,,Conditions not stated,O5,Uncertain,F32,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-1-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Metharbital,serjeant,,A,, +serjeant4838,CCC1(CC)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)",pKa1,8.2,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diethyl-1-methyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Metharbital,serjeant,,A,, +serjeant4839,CCC1(C(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",pKa1,8.01,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4840,CCOC(OCC)c1cnc(=O)[nH]c1,"InChI=1S/C9H14N2O3/c1-3-13-8(14-4-2)7-5-10-9(12)11-6-7/h5-6,8H,3-4H2,1-2H3,(H,10,11,12)",pKa1,7.8,not_stated,C=0.01,E3bg,Uncertain,C58,,,"pyrimidin-2(1H)-one, 5-diethoxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.556,25,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.393,5,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.432,10,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.473,15,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.514,20,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.598,30,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.64,35,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.683,40,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4841,CC(C)C(C#N)(C(=O)O)C(C)C,"InChI=1S/C9H15NO2/c1-6(2)9(5-10,7(3)4)8(11)12/h6-7H,1-4H3,(H,11,12)",pKa1,2.726,45,,C2,Reliable,I25,Thermodynamic quantities are derived from the results,,"butanoic acid, 2-cyano-2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4842,O=C(O)CCN(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)",pKaH1,3.67,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4842,O=C(O)CCN(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)",pKa1,4.24,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4842,O=C(O)CCN(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)",pKa2,9.3,30,"I=0.1(KCl), concentration constants",E3bg,Uncertain,C24,,,"3,3',3""-Nitrilotripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",pKaH1,2.89,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",pKa1,3.81,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",pKa2,4.7,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4843,O=C(O)CCP(CCC(=O)O)CCC(=O)O,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",pKa3,8.42,25,C=0.01,"E3bg, R3",Approximate,L59,,,"3,3',3""-Phosphinidynetripropanoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4844,CC(=NO)C(=O)CN1CCCCC1,"InChI=1S/C9H16N2O2/c1-8(10-13)9(12)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKaH1,8.15,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2-Butanone, 3-hydroxyimino-1-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4844,CC(=NO)C(=O)CN1CCCCC1,"InChI=1S/C9H16N2O2/c1-8(10-13)9(12)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKa1,9.78,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2-Butanone, 3-hydroxyimino-1-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4845,CC(=O)C(CN1CCCCC1)=NO,"InChI=1S/C9H16N2O2/c1-8(12)9(10-13)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKaH1,7.15,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4845,CC(=O)C(CN1CCCCC1)=NO,"InChI=1S/C9H16N2O2/c1-8(12)9(10-13)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKaH1,6.96,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4845,CC(=O)C(CN1CCCCC1)=NO,"InChI=1S/C9H16N2O2/c1-8(12)9(10-13)7-11-5-3-2-4-6-11/h13H,2-7H2,1H3",pKa1,10.65,25,"C=0.0025-0.005, I=0.1(KNO3)",E,,U9,,,"2-Butanone, 3-hydroxyimino-4-piperidino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4846,Nc1ncc(Sc2ccccc2N)c(O)n1,"InChI=1S/C10H10N4OS/c11-6-3-1-2-4-7(6)16-8-5-13-10(12)14-9(8)15/h1-5H,11H2,(H3,12,13,14,15)",pKa1,3.12,25,Mixed constant,E3bg,Uncertain,Z3,,,"1,2-Dicarbadodecaborane(12)-1-carboxylic acid, 2-phenyl-",['manual_no_smiles'],1,"Barenecarboxylic acid, phenyl",serjeant,,A,, +serjeant4847,CCOC(=O)NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C9H16N2O6/c1-2-17-9(16)10-3-4-11(5-7(12)13)6-8(14)15/h2-6H2,1H3,(H,10,16)(H,12,13)(H,14,15)",pKaH1,2.2,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S40,,,"3,6-Diazaheptanoic acid, 3-carboxymethyl-7-ethoxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4847,CCOC(=O)NCCN(CC(=O)O)CC(=O)O,"InChI=1S/C9H16N2O6/c1-2-17-9(16)10-3-4-11(5-7(12)13)6-8(14)15/h2-6H2,1H3,(H,10,16)(H,12,13)(H,14,15)",pKa1,8.57,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3,6-Diazaheptanoic acid, 3-carboxymethyl-7-ethoxy-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4849,CC(=NO)C(CN1CCCCC1)=NO,"InChI=1S/C9H17N3O2/c1-8(10-13)9(11-14)7-12-5-3-2-4-6-12/h13-14H,2-7H2,1H3",pKa1,8.47,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-piperidino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4849,CC(=NO)C(CN1CCCCC1)=NO,"InChI=1S/C9H17N3O2/c1-8(10-13)9(11-14)7-12-5-3-2-4-6-12/h13-14H,2-7H2,1H3",pKa2,10.6,25,"C=0.0025-0.005, I=0.1(KNO3) (probably mixed constants)",E,,U9,,,"2,3-Butanedione dioxime, 1-piperidino-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4851,CCCCCCCCOC(=S)S,"InChI=1S/C9H18OS2/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H,11,12)",pKa1,3.77,,,,,H27,,,"methanedithioic acid, octyloxy-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Xanthic acid, octyl",serjeant,,A,, +serjeant4852,CCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C9H18N2O4/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15/h9H,2-8H2,1H3",pKa1,5.5,not_stated,Extrapolated from values in ethanol/water,E3bg,Uncertain,N36,,,"nonane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, ethanol/water +serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKaH3,<1.5,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKaH2,2.2,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKaH1,6.5,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKa1,8.8,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4853,NC(CCCCNCC(N)C(=O)O)C(=O)O,"InChI=1S/C9H19N3O4/c10-6(8(13)14)3-1-2-4-12-5-7(11)9(15)16/h6-7,12H,1-5,10-11H2,(H,13,14)(H,15,16)",pKa2,9.9,,Conditions not stated,E3bg,Uncertain,B87,,,"4-Azadecanedioic acid, 2,9-diamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4854,CCCCN(CCCC)C(=S)S,"InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)",pKa1,5.24,,C=0.1,E,,T65,,,"methanedithioic acid, dibutylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dibutyl",serjeant,,A,, +serjeant4855,CCCCC(CC)CNC(=S)S,"InChI=1S/C9H19NS2/c1-3-5-6-8(4-2)7-10-9(11)12/h8H,3-7H2,1-2H3,(H2,10,11,12)",pKa1,3.3,21,"C=0.01-0.00001, concentration constant",O5,Uncertain,T66,,,"methanedithioic acid, 2-ethylhexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-2-ethylhexyl",serjeant,,A,, +serjeant4855,CCCCC(CC)CNC(=S)S,"InChI=1S/C9H19NS2/c1-3-5-6-8(4-2)7-10-9(11)12/h8H,3-7H2,1-2H3,(H2,10,11,12)",pKa1,3.4,21,(Compound unstable in acid solution),E,Uncertain,T66,,,"methanedithioic acid, 2-ethylhexylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N-2-ethylhexyl",serjeant,,A,21 (assumed), +serjeant4856,CCCCNC(C)(C)C(C)=NO,"InChI=1S/C9H20N2O/c1-5-6-7-10-9(3,4)8(2)11-12/h10,12H,5-7H2,1-4H3",pKa1,9.09,25,I=0.002,CAL,Uncertain,W8,Thermodynamic quantities are also given,,"2-Butanone oxime, 3-butylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4858,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKaH1,2.89,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant4858,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKa1,7.62,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4858,Oc1c(Cl)cc(Cl)c2cccnc12,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pK(excited),-8.2,not_stated,"pK for first excited singlet state +In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5,7-dichloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 +serjeant4859,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKaH1,5.85,,"pK for first excited singlet state +In aq. H2SO4, Ho scale",O,,A49,,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,H2SO4 +serjeant4859,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pKa1,9.56,,"pK for first excited singlet state +In aq. H2SO4, Ho scale",O,,A49,,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,H2SO4 +serjeant4859,Oc1c(Br)cc(Br)c2cccnc12,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",pK(excited),-7.6,not_stated,"pK for first excited singlet state +In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5,7-dibromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 +serjeant4860,O=C(O)c1nc2ccccc2nc1Cl,"InChI=1S/C9H5ClN2O2/c10-8-7(9(13)14)11-5-3-1-2-4-6(5)12-8/h1-4H,(H,13,14)",pKa3,1.83,25,"C=0.01, I=0.1(NaClO4), mixed constant",E3bg,Approximate,D61,,,"2-Quinoxalinecarboxylic acid, 3-chloro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4861,Oc1ccc(Cl)c2cccnc12,"InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(excited),-9,not_stated,"pK for first excited singlet state +In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 +serjeant4862,Oc1ccc(Br)c2cccnc12,"InChI=1S/C9H6BrNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(excited),-7.8,not_stated,"pK for first excited singlet state In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 +serjeant4863,Oc1ccc(I)c2cccnc12,"InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(excited),-6.7,not_stated,"pK for first excited singlet state In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,,H2SO4 +serjeant4864,Oc1ccc(F)c2cccnc12,"InChI=1S/C9H6FNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(excited),-11,not_stated,"pK for first excited singlet state In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,,H2SO4 +serjeant4865,O=C(O)c1cc2cc(Br)ccc2[nH]1,"InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)",pK(NH),16.1,25,"In aq. KOH, H_scale",O7,Uncertain,Y2,,,"2-Indolecarboxylic acid, 5-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH +serjeant4866,O=c1o[nH]c(-c2ccccc2)c1Br,"InChI=1S/C9H6BrNO2/c10-7-8(11-13-9(7)12)6-4-2-1-3-5-6/h1-5,11H",pKa1,2.3,20,,O5,Uncertain,B110,,,"isoxazol-5(2H)-one, 4-bromo-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4867,Fc1ccc(S)c2ncccc12,"InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(NH+),1.97,,I=0.013,O&E,,B17,,,"8-Quinolinethiol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,, +serjeant4867,Fc1ccc(S)c2ncccc12,"InChI=1S/C9H6FNS/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H",pK(SH),7.44,,I=0.01,O&E,,B17,,,"8-Quinolinethiol, 5-fluoro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,other,, +serjeant4868,N#Cc1ccc(SCC(=O)O)cc1,"InChI=1S/C9H7NO2S/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)",pKa1,3.12,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-cyanophenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4870,O=C(O)CSc1cccc(C(F)(F)F)c1,"InChI=1S/C9H7F3O2S/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)",pKa1,3.3,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(3-trifluoromethylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4871,O=S(=O)(O)c1ccc(S)c2ncccc12,"InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)",pK(SO3H),1.07,,Concentration constants,O5,,B16,,,"5-Quinolinesulfonic acid, 8-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant4871,O=S(=O)(O)c1ccc(S)c2ncccc12,"InChI=1S/C9H7NO3S2/c11-15(12,13)8-4-3-7(14)9-6(8)2-1-5-10-9/h1-5,14H,(H,11,12,13)",pK(SH),7.63,,Concentration constants,O5,,B16,,,"5-Quinolinesulfonic acid, 8-mercapto-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,other,, +serjeant4873,O=S(=O)(O)c1ccc2cccnc2c1O,"InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)",pKa2,4.27,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4873,O=S(=O)(O)c1ccc2cccnc2c1O,"InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)",pKa3,8.76,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4873,O=S(=O)(O)c1ccc2cccnc2c1O,"InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)",pKa2,3.34,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4873,O=S(=O)(O)c1ccc2cccnc2c1O,"InChI=1S/C9H7NO4S/c11-9-7(15(12,13)14)4-3-6-2-1-5-10-8(6)9/h1-5,11H,(H,12,13,14)",pKa3,7.51,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4875,O=P(O)(O)Oc1cccc2cccnc12,"InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)",pKaH1,4.17,25,I=0.1(KNO3),E3bg,Approximate,M118,,,8-Quinolinyl dihydrogen phosphate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant4875,O=P(O)(O)Oc1cccc2cccnc12,"InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)",pKa1,6.42,25,I=0.1(KNO3),E3bg,Approximate,M118,,,8-Quinolinyl dihydrogen phosphate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4875,O=P(O)(O)Oc1cccc2cccnc12,"InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)",pKaH1,4.16,80,I=0.1(KNO3),,,M113,,,8-Quinolinyl dihydrogen phosphate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant4875,O=P(O)(O)Oc1cccc2cccnc12,"InChI=1S/C9H8NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H2,11,12,13)",pKa1,6.29,80,I=0.1(KNO3),,,M113,,,8-Quinolinyl dihydrogen phosphate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4876,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",pKa1(NH),7.23,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"N-(2-Thiazolyl)benzenesulfonamide, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4877,O=c1[nH]c(Cl)cc2c1CCCC2,"InChI=1S/C9H10ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h5H,1-4H2,(H,11,12)",pKaH1,-0.28,20,C=0.00005,O6,Uncertain,S74,,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4877,O=c1[nH]c(Cl)cc2c1CCCC2,"InChI=1S/C9H10ClNO/c10-8-5-6-3-1-2-4-7(6)9(12)11-8/h5H,1-4H2,(H,11,12)",pKa1,8.81,20,C=0.00005,O5,Approximate,S74,,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant4878,Cc1nc(SCC(=O)O)nc2c1ncn2C,"InChI=1S/C9H10N4O2S/c1-5-7-8(13(2)4-10-7)12-9(11-5)16-3-6(14)15/h4H,3H2,1-2H3,(H,14,15)",pKaH1,-2,20,"C<0.0001, I=0.01",O6,Uncertain,B138,,,"acetic acid, 2-(6,9-dimethylpurin-2-yl)thio-",['manual_inconsistent'],1,,serjeant,,AH,, +serjeant4878,Cc1nc(SCC(=O)O)nc2c1ncn2C,"InChI=1S/C9H10N4O2S/c1-5-7-8(13(2)4-10-7)12-9(11-5)16-3-6(14)15/h4H,3H2,1-2H3,(H,14,15)",pKa1,2.03,20,"C<0.0001, I=0.01",O5,Uncertain,B138,,,"acetic acid, 2-(6,9-dimethylpurin-2-yl)thio-",['manual_inconsistent'],1,,serjeant,,A,20 (assumed), +serjeant4879,CSc1ccccc1[Se]CC(=O)O,"InChI=1S/C9H10O2SSe/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.8,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-methylthiophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4880,CSc1ccc([Se]CC(=O)O)cc1,"InChI=1S/C9H10O2SSe/c1-12-7-2-4-8(5-3-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",pKa1,3.83,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-methylthiophenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4881,NC(Cc1ccc(O)c(F)c1)C(=O)O,"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)",pKa2,8.4,22,,O5,Uncertain,A6,,,"propanoic acid, 2-amino-3-(3-fluoro-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4882,CCOP(=O)(O)COc1cc(Cl)c(Cl)cc1Cl,"InChI=1S/C9H10Cl3O4P/c1-2-16-17(13,14)5-15-9-4-7(11)6(10)3-8(9)12/h3-4H,2,5H2,1H3,(H,13,14)",pKa1,0.86,20,,O5,Approximate,P60,,,"Ethyl hydrogen (2,4,5-trichlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4883,Cc1cc2c(C)[nH+]ccc2s1.[Cl-],"InChI=1S/C9H9NS.ClH/c1-6-5-8-7(2)10-4-3-9(8)11-6;/h3-5H,1-2H3;1H",pKa1,6.43,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4884,Cc1cc2sccc2c(C)[nH+]1.[Cl-],"InChI=1S/C9H9NS.ClH/c1-6-5-9-8(3-4-11-9)7(2)10-6;/h3-5H,1-2H3;1H",pKa1,6.75,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4885,CC(=O)N(C)c1ccccc1S,"InChI=1S/C9H11NOS/c1-7(11)10(2)8-5-3-4-6-9(8)12/h3-6,12H,1-2H3",pKa1,5.6,25,I=0.01,O5,Uncertain,V13,,,"acetamide, N-(2-mercaptophenyl)-N-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant4886,CCOP(=O)(O)COc1ccc(Cl)cc1Cl,"InChI=1S/C9H11Cl2O4P/c1-2-15-16(12,13)6-14-9-4-3-7(10)5-8(9)11/h3-5H,2,6H2,1H3,(H,12,13)",pKa1,0.92,20,,O5,Approximate,P60,,,"Ethyl hydrogen (2,4-dichlorophenoxymethyl)phosphonate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4887,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl,"InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,7.9,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-chloro-2'-deoxy-",['manual_inconsistent'],1,,serjeant,,A,20-22, +serjeant4888,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,"InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,7.9,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-bromo-2'-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-22, +serjeant4888,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,"InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,8.1,,Conditions not stated,O5,Uncertain,L8,,,"uridine, 5-bromo-2'-deoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4889,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,"InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,8.2,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 2'-deoxy-5-iodo-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20-22, +serjeant4890,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",pKa1,7.8,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 2'-deoxy-5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20-22, +serjeant4891,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Cl,"InChI=1S/C9H11ClN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKa1,8.2,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-chloro-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,20-22, +serjeant4892,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br,"InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKa1,8.2,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-bromo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-22, +serjeant4893,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I,"InChI=1S/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKa1,8.5,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-iodo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-22, +serjeant4894,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,"InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",pKa1,7.75,20,I=0.05-0.1,O5,Uncertain,B64,,,"uridine, 5-fluoro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-22, +serjeant4895,CN(C)Cc1cc(Cl)ccc1O,"InChI=1S/C9H12ClNO/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6H2,1-2H3",pKa1,7.95,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 4-chloro-2-(N,N-dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4896,CCCN(O)N=Nc1ccc(Cl)cc1,"InChI=1S/C9H12ClN3O/c1-2-7-13(14)12-11-9-5-3-8(10)4-6-9/h3-6,14H,2,7H2,1H3",pKa1,11.74,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 1-(4-chlorophenyl)-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4897,CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21,"InChI=1S/C9H12N4OS/c1-2-3-4-13-7-6(11-9(13)15)5-10-8(14)12-7/h5H,2-4H2,1H3,(H,11,15)(H,10,12,14)",pKa1,6.9,20,C=0.001,E3bg,Approximate,B128,,,"purin-2(1H)-one, 9-butyl-7,8-dihydro-8-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4899,CCOP(=O)(O)COc1ccccc1Cl,"InChI=1S/C9H12ClO4P/c1-2-14-15(11,12)7-13-9-6-4-3-5-8(9)10/h3-6H,2,7H2,1H3,(H,11,12)",pKa1,0.96,20,,O5,Approximate,P60,,,Ethyl hydrogen (2-chlorophenoxymethyl)phosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4900,CCOP(=O)(O)COc1ccc(Cl)cc1,"InChI=1S/C9H12ClO4P/c1-2-14-15(11,12)7-13-9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3,(H,11,12)",pKa1,0.93,20,,O5,Approximate,P60,,,Ethyl hydrogen (4-chlorophenoxymethyl)phosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4901,O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/t4-,6-,7-,8-/m1/s1",pKa1,8.2,,Conditions_not_stated,O5,Uncertain,L55,,,"pyrimidin-2(1H)-one, 3,4-dihydro-1-(β-D-ribofuranosyl)-4-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,4-Thiouridine,serjeant,,A,, +serjeant4902,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1,"InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1",pKa1,8.8,,I=0.1 (tetraethylammonium chloride),O5,Uncertain,L12,,,"pyrimidin-4(1H)-one, 2,3-dihydro-1-(β-D-ribofuranosyl)-2-thioxo-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,2-Thiouridine,serjeant,,A,, +serjeant4904,C[N+](C)(C)c1ccc(O)c(Cl)c1,"InChI=1S/C9H12ClNO/c1-11(2,3)7-4-5-9(12)8(10)6-7/h4-6H,1-3H3/p+1",pKa1,6.62,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 2-chloro-4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4905,CCc1ccc(C=NO)[n+](C)c1.[I-],"InChI=1S/C9H12N2O.HI/c1-3-8-4-5-9(6-10-12)11(2)7-8;/h4-7H,3H2,1-2H3;1H",pKa1,8.1,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 5-ethyl-2-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4906,Cc1cc(O)ccc1[S+](C)C.[I-],"InChI=1S/C9H12OS.HI/c1-7-6-8(10)4-5-9(7)11(2)3;/h4-6H,1-3H3;1H",pKa1,7.6,not_stated,I=0.01,E3ag,Uncertain,O2,,,"phenol, 4-dimethylsulfonio-3-methyl-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4907,Cc1ccc(O)cc1[S+](C)C.[I-],"InChI=1S/C9H12OS.HI/c1-7-4-5-8(10)6-9(7)11(2)3;/h4-6H,1-3H3;1H",pKa1,8.01,,I=0.01,E3ag,Uncertain,O2,,,"phenol, 3-dimethylsulfonio-4-methyl-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4908,CCCSP(=O)(O)c1ccccc1,"InChI=1S/C9H13O2PS/c1-2-8-13-12(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,10,11)",pKa1,1.6,20,"C=0.005, mixed constant",E3bg,Uncertain,N28,,,S-Propyl hydrogen phenylphosphonothioate,['manual_inconsistent'],1,,serjeant,,A,, +serjeant4910,C[N+](C)(C)c1ccc(O)c([N+](=O)[O-])c1.[Cl-],"InChI=1S/C9H12N2O3.ClH/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;/h4-6H,1-3H3;1H",pKa1,5.03,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"phenol, 2-nitro-4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4911,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-2-4-7(20-21(16,17)18)5(13)6(19-4)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5+,6+,7-/m1/s1",pKa4,9.4,,Conditions not stated,O5,Uncertain,D53,,,Pseudouridine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4911,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-2-4-7(20-21(16,17)18)5(13)6(19-4)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5+,6+,7-/m1/s1",pKa5,12.5,,Conditions not stated,O5,Uncertain,D53,,,Pseudouridine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4912,O=c1[nH]cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",pKa4,9.6,,Conditions not stated,O5,Uncertain,D53,,,Pseudouridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4912,O=c1[nH]cc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1",pKa5,13,,Conditions not stated,O5,Uncertain,D53,,,Pseudouridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4913,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,5.74,25,I=0.2(KNO3),E3bg,Approximate,A59,,,Uridine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,6.63,25,Metallic cations replaced by tetra-n-propylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,9.71,20,I=0.015,E3bg,Approximate,A82,Thermodynamic quantities are derived from the results,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,9.55,30,I=0.015,E3bg,Approximate,A82,Thermodynamic quantities are derived from the results,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,9.38,40,I=0.015,E3bg,Approximate,A82,Thermodynamic quantities are derived from the results,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4914,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,9.25,50,I=0.015,E3bg,Approximate,A82,Thermodynamic quantities are derived from the results,,Uridine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4916,C[N+](C)(C)c1cccc(O)c1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H",pKa1,8.06,25,(see also compound 4834),O5,Approximate,K40,,,"phenol, 3-trimethylammonio-, chloride-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4917,C[N+](C)(C)c1ccc(O)cc1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.35,25,(See also compound 4835),O5,Approximate,K40,,,"phenol, 4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4917,C[N+](C)(C)c1ccc(O)cc1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.34,25,(See also compound 4835),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4917,C[N+](C)(C)c1ccc(O)cc1.[Cl-],"InChI=1S/C9H13NO.ClH/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.9,25,(See also compound 4835),O5,Uncertain,W12,,,"phenol, 4-trimethylammonio-, chloride-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,,D2O +serjeant4918,C[N+](C)(C)c1ccccc1O.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-6-4-5-7-9(8)11;/h4-7H,1-3H3;1H",pKa1,7.43,25,"I=0.1(KCl), mixed constant (See also compound 4833a)",E3bg,Approximate,E20,,,"phenol, 2-trimethylammonio-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4919,C[N+](C)(C)c1cccc(O)c1.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H",pKa1,8.12,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-trimethylammonio-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4919,C[N+](C)(C)c1cccc(O)c1.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H",pKa1,8.03,not_stated,"I=0.01 +(See also compound 4834)",E3ag,Uncertain,O2,,,"phenol, 3-trimethylammonio-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4920,C[N+](C)(C)c1ccc(O)cc1.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.3,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4920,C[N+](C)(C)c1ccc(O)cc1.[I-],"InChI=1S/C9H13NO.HI/c1-10(2,3)8-4-6-9(11)7-5-8;/h4-7H,1-3H3;1H",pKa1,8.21,not_stated,"I=0.01 +(See also compound 4835)",E3ag,Uncertain,O2,,,"phenol, 4-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4921,CN1C(=S)NC(=O)C12CCCCC2,"InChI=1S/C9H14N2OS/c1-11-8(13)10-7(12)9(11)5-3-2-4-6-9/h2-6H2,1H3,(H,10,12,13)",pKa1,9.25,18,I=0.01,O5,Uncertain,E4,,,"1,3-Diazaspiro[4.5]decan-4-one, 1-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+3, +serjeant4922,CN1C(=O)C2(CCCCC2)NC1=S,"InChI=1S/C9H14N2OS/c1-11-7(12)9(10-8(11)13)5-3-2-4-6-9/h2-6H2,1H3,(H,10,13)",pKa1,11.23,18,I=0.01,O5,Uncertain,E4,,,"1,3-Diazaspiro[4.5]decan-4-one, 3-methyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+3, +serjeant4923,CCCC(C)c1c(O)[nH]c(=S)[nH]c1=O,"InChI=1S/C9H14N2O2S/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)",pKa1,2.47,28,"2% ethanol +Assignation of pK values is uncertain",O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"2% ethanol +Assignation" +serjeant4923,CCCC(C)c1c(O)[nH]c(=S)[nH]c1=O,"InChI=1S/C9H14N2O2S/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14)",pKa3,11.41,28,"2% ethanol +Assignation of pK values is uncertain",O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"2% ethanol +Assignation" +serjeant4924,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKaH1,2.1,,Conditions not stated,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant4924,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKa2,7.15,,Conditions not stated,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4924,O=P(O)(O)CCCNc1ccccc1,"InChI=1S/C9H14NO3P/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,11,12,13)",pKa1,4.25,,Conditions not stated,E3bg,Uncertain,C38,,,"propylphosphonic acid, 3-anilino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4925,CN(Cc1ccccc1)C(=N)NP(=O)(O)O,"InChI=1S/C9H14N3O3P/c1-12(9(10)11-16(13,14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,10,11,13,14,15)",pKaH1,-0.26,30.5,I=0.2(NaCl),KIN,Uncertain,A48,,,"1-Guanidinophosphonic acid, 3-benzyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant4925,CN(Cc1ccccc1)C(=N)NP(=O)(O)O,"InChI=1S/C9H14N3O3P/c1-12(9(10)11-16(13,14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,10,11,13,14,15)",pKa1,4.33,30.5,I=0.2(NaCl),E3bg,Approximate,A48,,,"1-Guanidinophosphonic acid, 3-benzyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,30.5 (assumed), +serjeant4925,CN(Cc1ccccc1)C(=N)NP(=O)(O)O,"InChI=1S/C9H14N3O3P/c1-12(9(10)11-16(13,14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,10,11,13,14,15)",pKa2,11.5,30.5,I=0.2(NaCl),E3bg,Uncertain,A48,,,"1-Guanidinophosphonic acid, 3-benzyl-3-methyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,30.5 (assumed), +serjeant4926,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.32,25,I=0.2(KNO3),E3bg,Approximate,A59,,,Cytidine-2'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4926,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,6.02,25,I=0.2(KNO3),E3bg,Approximate,A59,,,Cytidine-2'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4927,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.21,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,B3,Thermodynamic quantities are also given,,Cytidine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4927,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,5.79,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,B3,Thermodynamic quantities are also given,,Cytidine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.48,20,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa3,6.62,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.58,10,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.39,30,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.31,40,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.23,50,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.16,60,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.09,70,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4928,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa2,4.02,80,"I=0.1-1.0 +Thermodynamic values are derived from the results","O5, R4",Approximate,W48,,,Cytidine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4930,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,7.16,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Uridine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4931,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa4,7.18,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Cytidine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4932,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa5,7.58,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Uridine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4932,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa6,10.2,25,C=0.0004,O5,Uncertain,S71,,,Uridine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4932,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa6,9.6,25,"I=0.1(NaClO4) +Formation of sodium complexes said to occur in the presence of NaClO4",O5,Uncertain,S71,,,Uridine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant4933,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",pKa5,7.65,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Cytidine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4934,CC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],"InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H",pKa1,3.6,25,C=0.01,E3bg,Approximate,Y5,,,"butanoic acid, 3-acetoxy-4-trimethylammonio-, chloride-",['manual_inconsistent'],1,Acetylcarnitine,serjeant,,A,, +serjeant4935,CC[N+](C)(CC)CC(=NO)C(C)=O.[I-],"InChI=1S/C9H18N2O2.HI/c1-5-11(4,6-2)7-9(10-13)8(3)12;/h5-7H2,1-4H3;1H",pKa1,6.95,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"2-Butanone, 4-(N,N,N-diethylmethylammonio )-3-hydroxyimino-, iodide-","['OPSIN_nickname1', 'chemaxon_nickname1']",2,"N,N-Diethyl-N-methyl 2-hydroxyimino-3-oxobutylammonium iodide",serjeant,,A,, +serjeant4936,C[N+](C)(C)CCN(CC(=O)O)CC(=O)O.[Br-],"InChI=1S/C9H18N2O4.BrH/c1-11(2,3)5-4-10(6-8(12)13)7-9(14)15;/h4-7H2,1-3H3,(H-,12,13,14,15);1H",pKa1,2.32,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-trimethylammonioethyl)-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4936,C[N+](C)(C)CCN(CC(=O)O)CC(=O)O.[Br-],"InChI=1S/C9H18N2O4.BrH/c1-11(2,3)5-4-10(6-8(12)13)7-9(14)15;/h4-7H2,1-3H3,(H-,12,13,14,15);1H",pKa2,5.45,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapentanedioic acid, 3-(2-trimethylammonioethyl)-, bromide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4939,Oc1cc(I)c(Cl)c2cccnc12,"InChI=1S/C9H5ClINO/c10-8-5-2-1-3-12-9(5)7(13)4-6(8)11/h1-4,13H",pKa1,-7,not_stated,"pK for first excited singlet state +In aq. H2SO4, Ho scale",FLU,Uncertain,S29,,,"8-Quinolinol, 5-chloro-6-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,H2SO4 +serjeant4940,Oc1ccc(N=Nc2ncc(Br)s2)c(O)c1,"InChI=1S/C9H6BrN3O2S/c10-8-4-11-9(16-8)13-12-6-2-1-5(14)3-7(6)15/h1-4,14-15H",pKa2,10.5,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 4-(5-bromo-2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4941,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,2.91,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4941,O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa3,6.91,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,3.87,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,8.46,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,2.29,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4942,O=S(=O)(O)c1cc(Cl)c2cccnc2c1O,"InChI=1S/C9H6ClNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,6.57,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-chloro-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4943,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,3.22,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4943,O=S(=O)(O)c1cc(Br)c(O)c2ncccc12,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa3,6.93,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 7-bromo-8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,4.08,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,8.56,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,3.05,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4944,O=S(=O)(O)c1cc(Br)c2cccnc2c1O,"InChI=1S/C9H6BrNO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,6.91,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 5-bromo-8-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.22,25,C=0.002 I=0.5,E3bg & O5,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, +serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,6.9,25,C=0.002 I=0.5,E3bg & O5,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, +serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.5,25,C=0.005 I=0.1(KCl),E3bg,Approximate,L5,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, +serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.11,25,C=0.005 I=0.1(KCl),E3bg,Approximate,L5,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, +serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.41,25,I=0.1,O,,H56,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, +serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,7.1,25,I=0.1,O,,H56,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, +serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa1,2.96,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, +serjeant4945,O=S(=O)(O)c1cc(I)c(O)c2ncccc12,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",pKa2,6.46,25,I=2.0(NaCl),E,,C30,,,"5-Quinolinesulfonic acid, 8-hydroxy-7-iodo-",['manual_inconsistent'],1,Ferron,serjeant,,A,, +serjeant4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,4.17,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,8.66,25,I=2.0(NaCl),O5,Uncertain,B4,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa2,2.99,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4946,O=S(=O)(O)c1cc(I)c2cccnc2c1O,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)9(12)8-5(6)2-1-3-11-8/h1-4,12H,(H,13,14,15)",pKa3,6.49,25,I=2.0(NaCl),E,,C30,,,"7-Quinolinesulfonic acid, 8-hydroxy-5-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4950,N#CC(C#N)=C(C#N)NC(C#N)=C(C#N)C#N,InChI=1S/C10HN7/c11-1-7(2-12)9(5-15)17-10(6-16)8(3-13)4-14/h17H,pKa1,-5.8,25,,O6,Uncertain,B118,Thermodynamic quantities are also given,,"3-Azapenta-1,4-diene-1,1,2,4,5,5-hexacarbonitrile","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Bis(tricyanovinyl)amine,serjeant,,A,, +serjeant4952,O=c1c(O)c(-c2ccccc2)c1=O,"InChI=1S/C10H6O3/c11-8-7(9(12)10(8)13)6-4-2-1-3-5-6/h1-5,11H",pKa1,-0.22,not_stated,C=0.00003-0.00005,O6,Uncertain,P15,,,"cyclobutenedione, 3-hydroxy-4-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4952,O=c1c(O)c(-c2ccccc2)c1=O,"InChI=1S/C10H6O3/c11-8-7(9(12)10(8)13)6-4-2-1-3-5-6/h1-5,11H",pKa1,0.37,not_stated,C=0.00003-0.00005,O6,Uncertain,S91,,,"cyclobutenedione, 3-hydroxy-4-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4953,O=C1C=C(O)C(=O)c2ccccc21,"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H",pKaH1,-5.6,25,"In aq. H2SO4, Ho scale",O6,Uncertain,B41,,,"1,4-Naphthoquinone, 2-hydroxy-",['manual_inconsistent'],1,Lawsone,serjeant,,AH,25+0.2,H2SO4 +serjeant4953,O=C1C=C(O)C(=O)c2ccccc21,"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H",pKa1,4,25,"I=0.5(NaCl), concentration constant +Mean of E3bg & O5 determinations",O6,Approximate,B41,,,"1,4-Naphthoquinone, 2-hydroxy-",['manual_inconsistent'],1,Lawsone,serjeant,,A,25+0.2, +serjeant4953,O=C1C=C(O)C(=O)c2ccccc21,"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H",pKa1,2.38,not_stated,I=0.1,O5,Uncertain,Z16,,,"1,4-Naphthoquinone, 2-hydroxy-",['manual_inconsistent'],1,Lawsone,serjeant,,A,, +serjeant4954,O=c1c(O)c(-c2ccc(O)cc2)c1=O,"InChI=1S/C10H6O4/c11-6-3-1-5(2-4-6)7-8(12)10(14)9(7)13/h1-4,11-12H",pKa1,1.85,20,,E3bg,Uncertain,B126,,,"cyclobutenedione, 3-hydroxy-4-(p-hydroxyphenyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4954,O=c1c(O)c(-c2ccc(O)cc2)c1=O,"InChI=1S/C10H6O4/c11-6-3-1-5(2-4-6)7-8(12)10(14)9(7)13/h1-4,11-12H",pKa2,8.35,20,,E3bg,Uncertain,B126,,,"cyclobutenedione, 3-hydroxy-4-(p-hydroxyphenyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,1.87,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyromellitic acid,serjeant,,A,, +serjeant4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,2.72,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyromellitic acid,serjeant,,A,, +serjeant4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,4.3,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyromellitic acid,serjeant,,A,, +serjeant4955,O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,"InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa4,5.52,25,,E,,I2,,,"1,2,4,5-Benzenetetracarboxylic acid","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Pyromellitic acid,serjeant,,A,, +serjeant4956,Oc1cccc2ccccc12,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",pKa1,9.34,25,C=0.0001,"O5, R4",Approximate,M30,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4956,Oc1cccc2ccccc12,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",pKa1,9.4,25,C=0.001,E3bg,Approximate,B155,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4956,Oc1cccc2ccccc12,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",pKa1,9.39,25,C=0.001,O5a,Approximate,C79,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4956,Oc1cccc2ccccc12,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",pKa1,9.34,21,I=0.02,O5,Approximate,G13,,,1-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.57,25,C=0.001,E3bg,Approximate,B155,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.58,21,I=0.02,O5,Approximate,G13,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.51,25,C=0.0001,"O5, R4",Approximate,M30,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.97,20,"C=0.02, mixed constant",E3bg,Approximate,M128,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.47,25,"C=0.02, mixed constant",O5,Uncertain,W12,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,10.06,25,"C=0.02, mixed constant",O5,Uncertain,W12,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1,9.5,,Conditions not stated,O5,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1(excited singlet),3.1,,First excited singlet state,FLU/O5,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1(excited triplet),8.1,,Lowest triplet state,Flash Photolysis,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4957,Oc1ccc2ccccc2c1,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",pKa1(excited triplet),7.7,,Lowest triplet state,Phosphorescence,Uncertain,J2,,,2-Naphthol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4958,O=C(O)C=C=Cc1ccccc1,"InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-8H,(H,11,12)",pKa1,3.7,25,"C=0.005, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"2,3-Butadienoic acid, 4-phenyl-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant4959,O=C(O)CC#Cc1ccccc1,"InChI=1S/C10H8O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2,(H,11,12)",pKa1,3.44,25,"C=0.01, I=0.1(NaCl), mixed constant",E3bg,Approximate,M48,,,"3-Butynoic acid, 4-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4960,O=C1CC(c2ccccc2)=C1O,"InChI=1S/C10H8O2/c11-9-6-8(10(9)12)7-4-2-1-3-5-7/h1-5,12H,6H2",pKa1,6.25,28,,E3d,Uncertain,S73,,,"2-Cyclobutenone, 2-hydroxy-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4961,CC1C(=O)c2ccccc2C1=O,"InChI=1S/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H3",pKa1,6.15,20,C=0.005,E3bg,Approximate,S42,,,"1,3-Indandione, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4961,CC1C(=O)c2ccccc2C1=O,"InChI=1S/C10H8O2/c1-6-9(11)7-4-2-3-5-8(7)10(6)12/h2-6H,1H3",pKa1,6.25,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol +serjeant4962,Oc1cc(O)c2ccccc2c1,"InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H",pKa1,7.22,not_stated,"I=0.5(KCl), mixed constant",E,Uncertain,H12,,,"1,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa1,9.58,13.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa2,11.11,13.9,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa1,9.47,20,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa2,11.02,20,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa1,9.37,26.5,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4963,Oc1ccc(O)c2ccccc12,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",pKa2,10.93,26.5,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4964,Oc1cccc2cccc(O)c12,"InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H",pKa1,6.71,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"1,8-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4964,Oc1cccc2cccc(O)c12,"InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H",pKa2,>13,20,"C=0.0001, mixed constants",O5,Uncertain,M128,,,"1,8-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant4965,Oc1cc2ccccc2cc1O,"InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H",pKa1,8.68,20,"I=0.1(KNO3), mixed constants",E3bg,Approximate,B27,,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4965,Oc1cc2ccccc2cc1O,"InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H",pKa2,12.5,20,"I=0.1(KNO3), mixed constants",E3bg,Uncertain,B27,,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant4965,Oc1cc2ccccc2cc1O,"InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H",pKa1,8.55,25,I=0.1 (KCl),E,,A68,,,"2,3-Naphthalenediol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4966,Cc1cc(=O)oc2cccc(O)c12,"InChI=1S/C10H8O3/c1-6-5-9(12)13-8-4-2-3-7(11)10(6)8/h2-5,11H,1H3",pKa1,8.26,25,C=0.000087,O5,Approximate,M64,,,"2H-Chromen-2-one, 5-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4967,Cc1cc(=O)oc2ccc(O)cc12,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-3-2-7(11)5-8(6)9/h2-5,11H,1H3",pKa1,9.14,25,C=0.000084,O5,Approximate,M62,,,"2H-Chromen-2-one, 6-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4968,Cc1cc(=O)oc2cc(O)ccc12,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",pKa1,7.8,25,C=0.000088,O5,Approximate,M62,,,"2H-Chromen-2-one, 7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4969,O=C(O)Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)",pKa1,3.75,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4969,O=C(O)Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)",pKa2,5.9,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4969,O=C(O)Cc1cccc(O)c(=O)c1C(=O)O,"InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)",pKa3,8.08,25,C=0.001,E3bg,Approximate,T5,,,"acetic acid, 2-(2-carboxy-4-hydroxy-3-oxo-1,4,6-cycloheptatrienyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4970,Cc1oc2cccc(O)c2c1C,"InChI=1S/C10H10O2/c1-6-7(2)12-9-5-3-4-8(11)10(6)9/h3-5,11H,1-2H3",pKa1,9.93,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant4971,Cc1cc2c(O)ccc(C)c2o1,"InChI=1S/C10H10O2/c1-6-3-4-9(11)8-5-7(2)12-10(6)8/h3-5,11H,1-2H3",pKa1,9.6,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant4972,Cc1oc2ccc(O)cc2c1C,"InChI=1S/C10H10O2/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,11H,1-2H3",pKa1,10.52,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-5-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant4973,Cc1oc2cc(O)ccc2c1C,"InChI=1S/C10H10O2/c1-6-7(2)12-10-5-8(11)3-4-9(6)10/h3-5,11H,1-2H3",pKa1,9.95,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-6-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant4974,Cc1oc2c(O)cccc2c1C,"InChI=1S/C10H10O2/c1-6-7(2)12-10-8(6)4-3-5-9(10)11/h3-5,11H,1-2H3",pKa1,9.07,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-7-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant4975,C=CCc1cccc(C(=O)O)c1,"InChI=1S/C10H10O2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2-3,5-7H,1,4H2,(H,11,12)",pKa1,4.32,25,Decomposition observed,O5,Uncertain,B120,,,"benzoic acid, 3-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4976,C=CCc1ccc(C(=O)O)cc1,"InChI=1S/C10H10O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2,4-7H,1,3H2,(H,11,12)",pKa1,4.34,25,C=0.0002,O5,Uncertain,B120,,,"benzoic acid, 4-allyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4977,O=C(O)c1ccccc1C1CC1,"InChI=1S/C10H10O2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2,(H,11,12)",pKa1,4.13,20,Mixed constant,E3bg,Uncertain,S61,,,"benzoic acid, 2-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4978,O=C(O)c1ccc(C2CC2)cc1,"InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)",pKa1,4.44,25,"C=0.0005, mixed constant",E3bg,Approximate,L32,,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4978,O=C(O)c1ccc(C2CC2)cc1,"InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)",pKa1,4.52,20,Mixed constant,E3bg,Uncertain,S61,,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4978,O=C(O)c1ccc(C2CC2)cc1,"InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)",pKa1,4.52,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-cyclopropyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4979,C=C(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H10O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-6H,1H2,2H3,(H,11,12)",pKa1,4.04,25,"C=0.0005, mixed constant",E3bg,Approximate,L32,,,"benzoic acid, 4-isopropenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4980,CC=Cc1cccc(C(=O)O)c1,"InChI=1S/C10H10O2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h2-7H,1H3,(H,11,12)",pKa1,4.25,25,"Extrapolated from values obtained in 12.2, 25.2, 44.1 and 64.8% w/w ethanol",E3bg,Uncertain,B121,,,"benzoic acid, 3-(1-propenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,w/w ethanol +serjeant4981,CC=Cc1ccc(C(=O)O)cc1,"InChI=1S/C10H10O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2-7H,1H3,(H,11,12)",pKa1,4.49,25,"Extrapolated from values obtained in 12.2, 25.2, 44.1 and 64.8% w/w ethanol",E3bg,Uncertain,B121,,,"benzoic acid, 4-(1-propenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,w/w ethanol +serjeant4982,CC(=O)CC(=O)c1ccccc1,"InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3",pKa1,8.68,20,C=0.01,E3bg/O5,Approximate,R52,,,"1,3-Butanedione, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4982,CC(=O)CC(=O)c1ccccc1,"InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3",pKa1,8.9,25,"I=0.1(NaClO4), mixed constant",O5,Uncertain,Z15,,,"1,3-Butanedione, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant4983b,C1(=CC=CC=C1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1",pKa1,4.57,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4984,O=C1CCCc2cc(O)ccc21,"InChI=1S/C10H10O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6,11H,1-3H2",pKa1,7.74,25,"C=0.0002, I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4985,O=C1CCCc2cccc(O)c21,"InChI=1S/C10H10O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5,11H,2,4,6H2",pKa1,11.31,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4985,O=C1CCCc2cccc(O)c21,"InChI=1S/C10H10O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1,3,5,11H,2,4,6H2",pKa1,11.14,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant4986,Cc1ccc(O)c(C=CC(=O)O)c1,"InChI=1S/C10H10O3/c1-7-2-4-9(11)8(6-7)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",pKa1,3.74,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(2-hydroxy-5-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4987,CC(=O)c1ccc(OCC(=O)O)cc1,"InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)",pKa1,2.81,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(4-acetylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant4989,COC(=O)C1=C(C(=O)O)C2C=CC1C2,"InChI=1S/C10H10O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-6H,4H2,1H3,(H,11,12)",pKa1,3.02,25,C=0.005-0.009,E3bg,Approximate,M11,,,"bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4990,O=C(O)C(Cc1ccccc1)C(=O)O,"InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)",pKa1,2.91,25,,"E3bg, R3d",Approximate,N5,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4990,O=C(O)C(Cc1ccccc1)C(=O)O,"InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)",pKa2,5.87,25,,"E3bg, R3d",Approximate,N5,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4990,O=C(O)C(Cc1ccccc1)C(=O)O,"InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)",pKa1,2.56,,,E,,K16,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4990,O=C(O)C(Cc1ccccc1)C(=O)O,"InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)",pKa2,5.22,,,E,,K16,,,"propanedioic acid, benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa1,4.61,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, +serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa2,9.55,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, +serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa1,4.58,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, +serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa2,9.39,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, +serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa1,4.57,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, +serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa2,9.25,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, +serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa1,4.52,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, +serjeant4991,COc1cc(/C=C/C(=O)O)ccc1O,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",pKa2,9.39,25,,"O5, R4",Approximate,N34,,,"propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Ferulic acid,serjeant,,A,, +serjeant4992,COc1ccc(C(=O)OCC(=O)O)cc1,"InChI=1S/C10H10O5/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12)",pKa1,3.09,,,E,,C74,,,"acetic acid, 2-(p-methoxybenzoyl)oxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4993,CCOc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C10H10O5/c1-2-15-6-3-4-7(9(11)12)8(5-6)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)",pKa1,2.74,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4993,CCOc1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C10H10O5/c1-2-15-6-3-4-7(9(11)12)8(5-6)10(13)14/h3-5H,2H2,1H3,(H,11,12)(H,13,14)",pKa2,5.12,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,Y10,,,"1,2-Benzenedicarboxylic acid, 4-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4994,COc1ccc(C=O)c(C(=O)O)c1OC,"InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)",pKa1,3.06,25,C=0.0001 (equilibrium value),O1,Approximate,K48,,,"benzoic acid, 2-formyl-5,6-dimethoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Opianic acid,serjeant,,A,, +serjeant4994,COc1ccc(C=O)c(C(=O)O)c1OC,"InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)",pKa1,3.07,25,"C=0.005 (equilibrium value) +Equilibrium between lactol & open-chain forms, ""True"" pK of open-chain form ca. 2.55",E3bg,Approximate,K48,,,"benzoic acid, 2-formyl-5,6-dimethoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Opianic acid,serjeant,,A,, +serjeant4995,O=C(O)COC(C(=O)O)c1ccccc1,"InChI=1S/C10H10O5/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)",pKa1,2.87,25,,E3ag,Approximate,"S92, S93",,,"3-Oxapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4995,O=C(O)COC(C(=O)O)c1ccccc1,"InChI=1S/C10H10O5/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)",pKa2,4.39,25,,E3ag,Approximate,"S92, S93",,,"3-Oxapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4996,O=C(O)COc1ccccc1OCC(=O)O,"InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)",pKa1,2.4,25,"I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S130,,,"1,2-Phenylenebis(oxyacetic acid)","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4996,O=C(O)COc1ccccc1OCC(=O)O,"InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)",pKa2,3.45,25,"I=0.1(NaClO4), concentration constants","E3bg, R3h",Approximate,S130,,,"1,2-Phenylenebis(oxyacetic acid)","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4997,CC(=O)c1cc(C)c(O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3",pKa1,8.22,25,C=0.0005,E3bg,Approximate,F16,,,"acetophenone, 4-hydroxy-3,5-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant4998,CC(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",pKa1,4.36,25,"C=0.0005, mixed constant",E3bg,Approximate,L32,,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4998,CC(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",pKa1,4.31,20,Mixed constant,E3bg,Uncertain,S61,,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4998,CC(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)",pKa1,4.3,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant4999,Cc1ccc(C(=O)O)c(C)c1C,"InChI=1S/C10H12O2/c1-6-4-5-9(10(11)12)8(3)7(6)2/h4-5H,1-3H3,(H,11,12)",pKa1,4.06,25,I=0.003-0.006,E3bg,Approximate,L76,,,"benzoic acid, 2,3,4-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5000,Cc1cc(C)c(C)c(C(=O)O)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)8(3)9(5-6)10(11)12/h4-5H,1-3H3,(H,11,12)",pKa1,4.01,25,I=0.002-0.005,E3bg,Approximate,L76,,,"benzoic acid, 2,3,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5001,Cc1ccc(C)c(C(=O)O)c1C,"InChI=1S/C10H12O2/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-5H,1-3H3,(H,11,12)",pKa1,3.34,25,I=0.004-0.007,E3bg,Approximate,L76,,,"benzoic acid, 2,3,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5002,Cc1cc(C)c(C(=O)O)cc1C,"InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)",pKa1,4.38,25,I=0.007,E3bg,Approximate,L76,,,"benzoic acid, 2,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.446,25,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.55,25,I=0.003-0.006,E3bg,Approximate,L76,,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.325,15,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.394,20,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.502,30,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.539,35,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5003,Cc1cc(C)c(C(=O)O)c(C)c1,"InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)",pKa1,3.579,40,I=0.003-0.006,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,4,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5004,Cc1cc(C(=O)O)cc(C)c1C,"InChI=1S/C10H12O2/c1-6-4-9(10(11)12)5-7(2)8(6)3/h4-5H,1-3H3,(H,11,12)",pKa1,4.52,25,I=0.003-0.005,E3bg,Approximate,L76,,,"benzoic acid, 3,4,5-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5005,CC(CC(=O)O)c1ccccc1,"InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)",pKa1,4.4,25,,E3bg,Uncertain,C57,,,"butanoic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5006,CC(C)c1cccc(=O)c(O)c1,"InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)",pKa1,6.72,25,I=2.0,O5,Approximate,O16,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-",['manual_inconsistent'],1,Hinokitiol,serjeant,,A,, +serjeant5006,CC(C)c1cccc(=O)c(O)c1,"InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)",pKa1,7.21,30,I=2.0,"O5, R4",,H55,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-",['manual_inconsistent'],1,Hinokitiol,serjeant,,A,, +serjeant5007,CC(C)c1ccc(O)c(=O)cc1,"InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)",pKa1,6.85,25,I=2.0,O5,Approximate,O13,,,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5008,C=CCc1cccc(OC)c1O,"InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3",pKa1,10.38,25,C=0.0003,O5,Approximate,B120,,,"phenol, 2-allyl-6-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5009,C=CCc1cccc(O)c1OC,"InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-4,6-7,11H,1,5H2,2H3",pKa1,9.92,25,C=0.0003,O5,Approximate,B120,,,"phenol, 3-allyl-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5010,C=CCc1ccc(OC)c(O)c1,"InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3",pKa1,10.02,25,C=0.0003,O5,Approximate,B120,,,"phenol, 3-allyl-6-methoxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Chavibetol,serjeant,,A,, +serjeant5011,C=CCc1ccc(O)c(OC)c1,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",pKa1,10.19,25,C=0.0002,O5,Approximate,B120,,,"phenol, 4-allyl-2-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Eugenol,serjeant,,A,, +serjeant5011,C=CCc1ccc(O)c(OC)c1,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",pKa1,10.15,25,C=0.0002,"O5, R4",Approximate,L49,,,"phenol, 4-allyl-2-methoxy-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Eugenol,serjeant,,A,, +serjeant5012b,COC1=C(C=CC(=C1)\C=C\C)O,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",pKa1,9.88,25,C=0.00007,O5,Uncertain,B120,,,"phenol, 2-methoxy-4-(1-propenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoeugenol,serjeant,,A,, +serjeant5012b,COC1=C(C=CC(=C1)\C=C\C)O,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",pKa1,9.89,25,C=0.00007,"O5, R4",Approximate,L49,,,"phenol, 2-methoxy-4-(1-propenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Isoeugenol,serjeant,,A,, +serjeant5013,C/C=C/c1ccc(OC)c(O)c1,"InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+",pKa1,9.9,25,C=0.0003,O5,Uncertain,B120,,,"phenol, 2-methoxy-5-(1-propenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Isochavibetol,serjeant,,A,, +serjeant5014,C/C=C/c1cccc(OC)c1O,"InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-7,11H,1-2H3/b5-3+",pKa1,10.2,25,C=0.0002,O5,Uncertain,B120,,,"phenol, 2-methoxy-6-(1-propenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1']",5,o-Isoeugenol,serjeant,,A,, +serjeant5015,Cc1ccc(CCC(=O)O)cc1,"InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)",pKa1,4.74,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5016,Cc1ccc(OCC(=O)O)c(C)c1,"InChI=1S/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)",pKa1,3.22,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(2,4-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5016,Cc1ccc(OCC(=O)O)c(C)c1,"InChI=1S/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)",pKa1,3.08,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(2,4-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,20 (assumed), +serjeant5017,Cc1cc(C)cc(OCC(=O)O)c1,"InChI=1S/C10H12O3/c1-7-3-8(2)5-9(4-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)",pKa1,3.2,25,,E3ag,Approximate,H48,Value in mixed solvent is also given,,"acetic acid, 2-(3,5-dimethylphenoxy)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5018,Cc1ccc(C)c(C(O)C(=O)O)c1,"InChI=1S/C10H12O3/c1-6-3-4-7(2)8(5-6)9(11)10(12)13/h3-5,9,11H,1-2H3,(H,12,13)",pKa1,3.57,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(2,5-dimethylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5019,CCc1ccc(C(O)C(=O)O)cc1,"InChI=1S/C10H12O3/c1-2-7-3-5-8(6-4-7)9(11)10(12)13/h3-6,9,11H,2H2,1H3,(H,12,13)",pKa1,3.55,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-ethylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5020,CCOc1cccc(C)c1C(=O)O,"InChI=1S/C10H12O3/c1-3-13-8-6-4-5-7(2)9(8)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)",pKa1,3.51,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-ethoxy-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5021,CCOc1cccc(C(=O)O)c1C,"InChI=1S/C10H12O3/c1-3-13-9-6-4-5-8(7(9)2)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)",pKa1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5022,CCOc1ccc(C)c(C(=O)O)c1,"InChI=1S/C10H12O3/c1-3-13-8-5-4-7(2)9(6-8)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)",pKa1,3.86,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 5-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5023,CCOc1ccc(C(=O)O)c(C)c1,"InChI=1S/C10H12O3/c1-3-13-8-4-5-9(10(11)12)7(2)6-8/h4-6H,3H2,1-2H3,(H,11,12)",pKa1,4.54,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-ethoxy-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5024,CC(C)c1cccc(C(=O)O)c1O,"InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13)",pKa1,2.76,25,I=0.1(NaClO4),E3bg,Approximate,P7,,,"benzoic acid, 2-hydroxy-3-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5025,COc1ccc(CCC(=O)O)cc1,"InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)",pKa1,4.71,25,C=0.0008,E3bg,Approximate,T55,,,"propanoic acid, 3-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5026,COc1cc(/C=C/CO)ccc1O,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",pKa1,9.75,10,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Coniferyl alcohol,serjeant,,A,, +serjeant5026,COc1cc(/C=C/CO)ccc1O,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",pKa1,9.54,25,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Coniferyl alcohol,serjeant,,A,, +serjeant5026,COc1cc(/C=C/CO)ccc1O,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",pKa1,9.32,40,,"O5, R4",Approximate,K17,Thermodynamic quantities are derived from the results,,"2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Coniferyl alcohol,serjeant,,A,, +serjeant5027,COC(=O)C1=C(C(=O)O)C2CCC1C2,"InChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h5-6H,2-4H2,1H3,(H,11,12)",pKa1,3.19,25,C=0.005-0.009,E3bg,Approximate,M11,,,"bicyclo[2.2.1]hept-2-ene-2-carboxylic acid, 3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5028a,O=C(O)C1CC2C=CC1(C(=O)O)CC2,"InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)",pKa1(endo-cis),4.55,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5028a,O=C(O)C1CC2C=CC1(C(=O)O)CC2,"InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)",pKa2(endo-cis),6.8,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5028b,O=C(O)C1CC2C=CC1(C(=O)O)CC2,"InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)",pKa1,3.85,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant5028b,O=C(O)C1CC2C=CC1(C(=O)O)CC2,"InChI=1S/C10H12O4/c11-8(12)7-5-6-1-3-10(7,4-2-6)9(13)14/h1,3,6-7H,2,4-5H2,(H,11,12)(H,13,14)",pKa2,5.93,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]oct-5-ene-1,2-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant5029,CCC(=O)c1c(O)oc(CC)cc1=O,"InChI=1S/C10H12O4/c1-3-6-5-8(12)9(7(11)4-2)10(13)14-6/h5,13H,3-4H2,1-2H3",pKa1,5.38,20,C=0.001-0.0025,E3bg,Approximate,A37,,,"4H-Pyran-4-one, 2-ethyl-5-ethylcarbonyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5030,COc1cc(OC)c(C(=O)O)c(OC)c1,"InChI=1S/C10H12O5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,3.59,10,Absorbances extrapolated to zero time,O5,Approximate,S28,,,"benzoic acid, 2,4,6-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.12,25,,O5,Approximate,N35,,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.14,25,,C1,Approximate,N35,,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.19,20,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.3,30,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.38,40,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.53,50,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.65,60,,E3bg,Uncertain,C36,Thermodynamic quantities are derived from the results,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5031,COc1cc(C(=O)O)cc(OC)c1OC,"InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)",pKa1,4.24,25,,E,,C37,,,"benzoic acid, 3,4,5-trimethoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5032,NCCc1c[nH]c2ccccc12,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",pK(NH),16.6,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,"indole, 3-(2-aminoethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Tryptamine,serjeant,,other,,KOH +serjeant5033,CC1(C)CCN=C2c3nc[nH]c3N=CN21,"InChI=1S/C10H13N5/c1-10(2)3-4-11-9-7-8(13-5-12-7)14-6-15(9)10/h5-6H,3-4H2,1-2H3,(H,12,13)",pKa1,7.1,22,,E3bg,Uncertain,M53,,,"pyrimidino[2,1-i]purine, 3,7,8,9-tetrahydro-7,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5034,CC1(C)CCN2C=Nc3[nH]cnc3C2=N1,"InChI=1S/C10H13N5/c1-10(2)3-4-15-6-13-8-7(9(15)14-10)11-5-12-8/h5-6H,3-4H2,1-2H3,(H,11,12)",pKa1,7.4,22,,E3bg,Uncertain,M53,,,"pyrimidino[2,1-i]purine, 3,7,8,9-tetrahydro-9,9-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5035,CCCCc1ccccc1O,"InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8,11H,2-3,6H2,1H3",pKa1,10.58,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.623,25,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,11.33,25,I=0.05,O5,Approximate,R39,,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,11.16,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.92,5,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.838,10,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.762,15,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.691,20,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.559,30,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.502,35,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.448,40,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.4,45,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5036,CC(C)(C)c1ccccc1O,"InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3",pKa1,10.355,50,m=0.00045,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 2-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.119,25,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.08,25,m=0.0004,O5,Approximate,C71,,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.348,10,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.269,15,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.194,20,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,10.052,30,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,9.995,35,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,9.942,40,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,9.892,45,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5037,CC(C)(C)c1cccc(O)c1,"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3",pKa1,9.85,50,m=0.0004,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.39,25,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.23,25,m=0.00032,O5,Approximate,C70,,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.23,25,I=0.05,O5,Approximate,R39,,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.25,20,Extrapolated value,,Uncertain,D30,,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.604,10,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.528,15,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.455,20,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.326,30,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.27,35,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.217,40,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.168,45,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5038,CC(C)(C)c1ccc(O)cc1,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",pKa1,10.123,50,m=0.00032,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 4-tert-butyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5039,Cc1cccc(O)c1C(C)C,"InChI=1S/C10H14O/c1-7(2)10-8(3)5-4-6-9(10)11/h4-7,11H,1-3H3",pKa1,11.23,20,,O5,Approximate,D30,,,"phenol, 2-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5040,Cc1ccc(O)c(C(C)C)c1,"InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3",pKa1,10.73,20,C=0.005,E3bg,Approximate,D31,,,"phenol, 2-isopropyl-4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5041,Cc1ccc(C(C)C)c(O)c1,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",pKa1,10.62,20,,O5,Approximate,D31,,,"phenol, 2-isopropyl-5-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5042,Cc1cccc(C(C)C)c1O,"InChI=1S/C10H14O/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7,11H,1-3H3",pKa1,10.85,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-isopropyl-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,2% ethanol +serjeant5043,Cc1cc(C(C)C)ccc1O,"InChI=1S/C10H14O/c1-7(2)9-4-5-10(11)8(3)6-9/h4-7,11H,1-3H3",pKa1,10.56,20,C=0.005,E3bg,Approximate,D31,,,"phenol, 4-isopropyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5044,Cc1cc(O)ccc1C(C)C,"InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3",pKa1,10.31,20,,O5,Approximate,D31,,,"phenol, 4-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa1,11.51,12.1,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, +serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa1,11.35,18.8,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, +serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa1,11.25,25,"I=0.65(NaClO4), concentration constants",O5,Approximate,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, +serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa2,13.2,14.9,"I=0.65(NaClO4), concentration constants",O6,Uncertain,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, +serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa2,12.9,22.5,"I=0.65(NaClO4), concentration constants",O6,Uncertain,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, +serjeant5045,Cc1c(C)c(O)c(C)c(C)c1O,"InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3",pKa2,12.7,29.8,"I=0.65(NaClO4), concentration constants",O6,Uncertain,B38,Thermodynamic quantities are derived from the results,,"1,4-Benzenediol, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Durohydroquinone,serjeant,,A,, +serjeant5046,COC(=O)C12CCC(C(=O)O)(CC1)C2,"InChI=1S/C10H14O4/c1-14-8(13)10-4-2-9(6-10,3-5-10)7(11)12/h2-6H2,1H3,(H,11,12)",pKa1,4.494,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5047,O=C(O)C12CCC(C(=O)O)(CC1)CC2,"InChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)",pKa1,4.468,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.2]octane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5047,O=C(O)C12CCC(C(=O)O)(CC1)CC2,"InChI=1S/C10H14O4/c11-7(12)9-1-2-10(5-3-9,6-4-9)8(13)14/h1-6H2,(H,11,12)(H,13,14)",pKa2,5.457,25,,"E3bg, R3d",Approximate,W29,Values in mixed solvents are also given,,"Bicyclo[2.2.2]octane-1,4-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5048a,O=C(O)C1C2CCC(CC2)C1C(=O)O,"InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)",pKa1,4.63,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5048a,O=C(O)C1C2CCC(CC2)C1C(=O)O,"InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)",pKa2,6.9,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5048b,O=C(O)C1C2CCC(CC2)C1C(=O)O,"InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)",pKa1,3.89,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant5048b,O=C(O)C1C2CCC(CC2)C1C(=O)O,"InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)",pKa2,6.17,25,C=0.006,"E3bg, R3d",Approximate,C55,,,"Bicyclo[2.2.2]octane-2,3-dicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.37,25,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,10.32,25,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.64,5,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.566,10,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.495,15,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.431,20,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.316,30,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.266,35,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.22,40,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.178,45,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.14,50,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.105,55,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5049,CCOc1cc(O)cc(OCC)c1,"InChI=1S/C10H14O3/c1-3-12-9-5-8(11)6-10(7-9)13-4-2/h5-7,11H,3-4H2,1-2H3",pKa1,9.075,60,m=0.00034,O5a,Reliable,B92,Thermodynamic quantities are derived from the results,,"phenol, 3,5-diethoxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5050,CC(=O)C1CC(CC(=O)O)C1(C)C,"InChI=1S/C10H16O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h7-8H,4-5H2,1-3H3,(H,12,13)",pKa1,4.82,25,C=0.001,E3bg,Uncertain,H52,,,"acetic acid, 2-(3-acetyl-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Pinonic acid,serjeant,,A,25-30, +serjeant5052,CC1(C)C(CC(=O)O)CC1CC(=O)O,"InChI=1S/C10H16O4/c1-10(2)6(4-8(11)12)3-7(10)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)",pKa1,4.58,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"cyclobutane-1,3-diacetic acid, 2,2-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,Homopinic acid,serjeant,,A,25-30, +serjeant5052,CC1(C)C(CC(=O)O)CC1CC(=O)O,"InChI=1S/C10H16O4/c1-10(2)6(4-8(11)12)3-7(10)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)",pKa2,5.49,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"cyclobutane-1,3-diacetic acid, 2,2-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,Homopinic acid,serjeant,,A,25-30, +serjeant5053a,[C@@H]1([C@H](CCCCCC1)C(=O)O)C(=O)O,"InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8+",pKa1,3.99,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5053a,[C@@H]1([C@H](CCCCCC1)C(=O)O)C(=O)O,"InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8+",pKa2,7.34,25,"C=0.0005, mixed constants",E3bg,Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5053b,[C@@H]1([C@@H](CCCCCC1)C(=O)O)C(=O)O,"InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8-/m1/s1",pKa1,4.37,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant5053b,[C@@H]1([C@@H](CCCCCC1)C(=O)O)C(=O)O,"InChI=1S/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8(7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/t7-,8-/m1/s1",pKa2,6.24,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"Cyclooctane-1,2-dicarboxylic acid","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant5054,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O,"InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/m0/s1",pKa1,4.71,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,cis-d-Camphoric acid,serjeant,,A,25-30, +serjeant5054,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O,"InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10+/m0/s1",pKa2,5.83,25,C=0.0005,"E3bg, R3d",Uncertain,H52,,,"1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,cis-d-Camphoric acid,serjeant,,A,25-30, +serjeant5056,CCOC(=O)C(=O)C(CC)C(=O)OCC,"InChI=1S/C10H16O5/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h7H,4-6H2,1-3H3",pKa1,6.89,,,E3d,,R51,,,Diethyl 2-ethyl-3-oxobutanedioate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5057,CCOC(=O)C(=O)C(OCC)C(=O)OCC,"InChI=1S/C10H16O6/c1-4-14-8(10(13)16-6-3)7(11)9(12)15-5-2/h8H,4-6H2,1-3H3",pKa1,6.72,,,E3d,,R51,,,Diethyl 2-ethoxy-3-oxobutanedioate,"['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5058,CC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3",pKa1,10.72,25,"C=0.00005, 0.5-1% ethanol +Apparent pK for keto-enol mixture",O5,Approximate,C5,,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,0.5-1% ethanol +serjeant5058,CC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3",pKa1(enol),10.02,25,Calculated using absorbance data,O5,Uncertain,C5,,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5058,CC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C10H18O2/c1-7(2)8(11)6-9(12)10(3,4)5/h7H,6H2,1-5H3",pKa1(keto),10.62,25,Calculated using absorbance data,O5,Uncertain,C5,,,"3,5-Heptanedione, 2,2,6-trimethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5059,CCCC(=O)CC(=O)C(C)CC,"InChI=1S/C10H18O2/c1-4-6-9(11)7-10(12)8(3)5-2/h8H,4-7H2,1-3H3",pKa1,9.55,25,"C=0.00005, 0.5-1% ethanol +Apparent pK for keto-enol mixture",O5,Approximate,C5,,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,0.5-1% ethanol +serjeant5059,CCCC(=O)CC(=O)C(C)CC,"InChI=1S/C10H18O2/c1-4-6-9(11)7-10(12)8(3)5-2/h8H,4-7H2,1-3H3",pKa1(enol),8.87,25,Calculated from absorbance data,O5,Uncertain,C5,,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5059,CCCC(=O)CC(=O)C(C)CC,"InChI=1S/C10H18O2/c1-4-6-9(11)7-10(12)8(3)5-2/h8H,4-7H2,1-3H3",pKa1(keto),9.45,25,Calculated from absorbance data,O5,Uncertain,C5,,,"4,6-Nonanedione, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5060,CCC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C10H18O2/c1-5-8(4)10(12)6-9(11)7(2)3/h7-8H,5-6H2,1-4H3",pKa1,9.66,25,"C=0.00005, 0.5-1% ethanol +Apparent for keto-enol mixture",O5,Approximate,C5,,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"0.5-1% ethanol +Apparent" +serjeant5060,CCC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C10H18O2/c1-5-8(4)10(12)6-9(11)7(2)3/h7-8H,5-6H2,1-4H3",pK(enol),8.89,25,Calculated from absorbance data,O5,Uncertain,C5,,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5060,CCC(C)C(=O)CC(=O)C(C)C,"InChI=1S/C10H18O2/c1-5-8(4)10(12)6-9(11)7(2)3/h7-8H,5-6H2,1-4H3",pK(keto),9.58,25,Calculated from absorbance data,O5,Uncertain,C5,,,"3,5-Octanedione, 2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5061,CC(O)C1CC(CC(=O)O)C1(C)C,"InChI=1S/C10H18O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)",pKa1,4.83,25,C=0.001,E3bg,Uncertain,H52,,,"acetic acid, 2-(3-(1-hydroxyethyl)-2,2-dimethylcyclobutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Pinolic acid,serjeant,,A,25-30, +serjeant5062,CCCCC(C(C)=O)C(=O)OCC,"InChI=1S/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H3",pKa1,13.2,25.7,,O5,Uncertain,R53,,,Ethyl 2-acetylhexanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5063,CCOC(=O)C(CC)(C(=O)O)C(C)C,"InChI=1S/C10H18O4/c1-5-10(7(3)4,8(11)12)9(13)14-6-2/h7H,5-6H2,1-4H3,(H,11,12)",pKa1,3.8,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5063,CCOC(=O)C(CC)(C(=O)O)C(C)C,"InChI=1S/C10H18O4/c1-5-10(7(3)4,8(11)12)9(13)14-6-2/h7H,5-6H2,1-4H3,(H,11,12)",pKa1,4.34,25,Mixed constant,E3bg,Approximate,G23,,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant5063,CCOC(=O)C(CC)(C(=O)O)C(C)C,"InChI=1S/C10H18O4/c1-5-10(7(3)4,8(11)12)9(13)14-6-2/h7H,5-6H2,1-4H3,(H,11,12)",pKa1,3.72,37,Mixed constant,E3bg,Uncertain,L33,,,"butanoic acid, 2-ethoxycarbonyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa1,4.4,25,C=0.002,"E3bg, R3d",Approximate,W16,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, +serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa2,5.22,25,C=0.002,"E3bg, R3d",Approximate,W16,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, +serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa1,4.58,25,I=0.1(KNO3),E3bg,,N32,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, +serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa2,5.54,25,I=0.1(KNO3),E3bg,,N32,,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, +serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa1,4.6,20,C=0.005,"E3bg, R3a",Uncertain,D43,Values in mixed solvents are also given,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, +serjeant5064,O=C(O)CCCCCCCCC(=O)O,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",pKa2,5.6,20,C=0.005,"E3bg, R3a",Uncertain,D43,Values in mixed solvents are also given,,Decanedioic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Sebacic acid,serjeant,,A,, +serjeant5065,CC(C)(C)C(C)(CC(=O)O)CC(=O)O,"InChI=1S/C10H18O4/c1-9(2,3)10(4,5-7(11)12)6-8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)",pKa1,3.61,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5065,CC(C)(C)C(C)(CC(=O)O)CC(=O)O,"InChI=1S/C10H18O4/c1-9(2,3)10(4,5-7(11)12)6-8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)",pKa2,7.49,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-tert-butyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5066,CCC(CC)C(CC)(C(=O)O)C(=O)O,"InChI=1S/C10H18O4/c1-4-7(5-2)10(6-3,8(11)12)9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)",pKa1,2.15,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5066,CCC(CC)C(CC)(C(=O)O)C(=O)O,"InChI=1S/C10H18O4/c1-4-7(5-2)10(6-3,8(11)12)9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)",pKa2,7.31,25,"I=0.1(KCl), mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5067,CCC(C)(OC(C)(CC)C(=O)O)C(=O)O,"InChI=1S/C10H18O5/c1-5-9(3,7(11)12)15-10(4,6-2)8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)",pKa1,3.7,20,C=0.005-0.01,"E3bg,R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,4-diethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5067,CCC(C)(OC(C)(CC)C(=O)O)C(=O)O,"InChI=1S/C10H18O5/c1-5-9(3,7(11)12)15-10(4,6-2)8(13)14/h5-6H2,1-4H3,(H,11,12)(H,13,14)",pKa2,5.41,20,C=0.005-0.01,"E3bg,R3c",Approximate,K47,,,"3-Oxapentanedioic acid, 2,4-diethyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5068,CCCCCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C10H18O5/c1-2-3-4-5-6-7-10(15,8(11)12)9(13)14/h15H,2-7H2,1H3,(H,11,12)(H,13,14)",pKa1,2.77,,,,,G37,,,"propanedioic acid, 2-heptyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5068,CCCCCCCC(O)(C(=O)O)C(=O)O,"InChI=1S/C10H18O5/c1-2-3-4-5-6-7-10(15,8(11)12)9(13)14/h15H,2-7H2,1H3,(H,11,12)(H,13,14)",pKa2,4.7,,,,,G37,,,"propanedioic acid, 2-heptyl-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,"InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H",pKa1,4.62,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,"InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H",pKa2,9.5,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,"InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H",pKa1,4.53,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant5069,O=Nc1c(O)c(N=O)c2ccccc2c1O,"InChI=1S/C10H6N2O4/c13-9-6-4-2-1-3-5(6)7(11-15)10(14)8(9)12-16/h1-4,13-14H",pKa2,9.1,25,"I=0.1, mixed constants",O5,Approximate,M41,,,"1,3-Naphthalenediol, 2,4-dinitroso-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant5070,O=C(O)c1nc2ccccc2nc1C(=O)O,"InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)",pKa1,1.8,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,D61,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5070,O=C(O)c1nc2ccccc2nc1C(=O)O,"InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)",pKa2,3.31,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,D61,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5070,O=C(O)c1nc2ccccc2nc1C(=O)O,"InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)",pKa1,1.62,25,"C=0.005, mixed constants",E3bg,Uncertain,G52,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5070,O=C(O)c1nc2ccccc2nc1C(=O)O,"InChI=1S/C10H6N2O4/c13-9(14)7-8(10(15)16)12-6-4-2-1-3-5(6)11-7/h1-4H,(H,13,14)(H,15,16)",pKa2,3.64,25,"C=0.005, mixed constants",E3bg,Approximate,G52,,,"2,3-Quinoxalinedicarboxylic acid","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant5071,Oc1cc(Cl)cc2ccccc12,"InChI=1S/C10H7ClO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H",pKa1,8.4,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5072,Oc1ccc(Cl)c2ccccc12,"InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H",pKa1,8.86,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5073,Oc1cc(Cl)c2ccccc2c1,"InChI=1S/C10H7ClO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,8.82,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5074,Oc1cc(Br)cc2ccccc12,"InChI=1S/C10H7BrO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H",pKa1,8.34,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5075,Oc1ccc(Br)c2ccccc12,"InChI=1S/C10H7BrO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H",pKa1,8.72,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5076,Oc1cc(Br)c2ccccc2c1,"InChI=1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,8.74,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5077,Oc1cc(I)cc2ccccc12,"InChI=1S/C10H7IO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H",pKa1,8.36,25,C=0.001,O5,Approximate,B155,,,"1-Naphthol, 3-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5078,Oc1cc(I)c2ccccc2c1,"InChI=1S/C10H7IO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,8.81,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5079,O=C(O)c1nccc2ccccc12,"InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)",pKa2,4.97,18,"I=0.5(NaCl)., concentration constant",O5,Uncertain,H50,,,1-Isoquinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2, +serjeant5080,O=Nc1ccc2ccccc2c1O,"InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H",pKa1,7.24,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"1-Naphthol, 2-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5080,O=Nc1ccc2ccccc2c1O,"InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H",pKa1,7.38,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"1-Naphthol, 2-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5081,O=Nc1ccc(O)c2ccccc12,"InChI=1S/C10H7NO2/c12-10-6-5-9(11-13)7-3-1-2-4-8(7)10/h1-6,12H",pKa1,8.18,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5082,O=Nc1c(O)ccc2ccccc12,"InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H",pKa1,7.77,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5082,O=Nc1c(O)ccc2ccccc12,"InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H",pKa1,7.63,25,"C=0.0001, I=0.1(NaClO4), mixed constant",O5,Approximate,D79,,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5082,O=Nc1c(O)ccc2ccccc12,"InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H",pKa1,7.59,25,"C=0.0001, I=0.1(NaClO4), mixed constant",E3bg,Approximate,D79,,,"2-Naphthol, 1-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKaH1,1.45,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Uncertain,D61,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,AH,, +serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.91,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,25 (assumed), +serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKaH1,1.9,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,AH,, +serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.92,18,"I=0.5(NaCl), concentration constants",O5,Uncertain,H50,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,, +serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.96,20,C=0.03,E3bg,Approximate,W17,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,, +serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.97,25,C=0.03,E3bg,Approximate,L69,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,, +serjeant5083,O=C(O)c1ccc2ccccc2n1,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",pKa1,4.49,25,"I=0.1, mixed constant",E3bg,Approximate,S135,,,2-Quinolinecarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Quinaldic acid,serjeant,,A,, +serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,2.01,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKa1,6.84,25,"C=0.01, I=0.1(NaClO4), mixed constants",E3bg,Approximate,D61,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,2,25,"C=0.001, I=0.2, concentration constants",E3bg,Approximate,H50,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKa1,6.72,25,"C=0.001, I=0.2, concentration constants",E3bg,Approximate,H50,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5084,O=C(O)c1cccc2cccnc12,"InChI=1S/C10H7NO2/c12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,(H,12,13)",pKaH1,1.8,25,"C=0.001, I=0.2, concentration constants",E3bg,Approximate,L70,,,8-Quinolinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5085,O=C(CC(=O)C(F)(F)F)c1ccccc1,"InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5H,6H2",pKa1,6.3,25,,E3bg,Uncertain,R19,,,"1,3-Butanedione, 4,4,4-trifluoro-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,room temp, +serjeant5086,O=[N+]([O-])c1ccc2ccccc2c1O,"InChI=1S/C10H7NO3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H",pKa1,5.89,25,C=0.0001,"O5, R4",Approximate,M30,,,"1-Naphthol, 2-nitro-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5087,O=[N+]([O-])c1cc(O)c2ccccc2c1,"InChI=1S/C10H7NO3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,7.85,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5087,O=[N+]([O-])c1cc(O)c2ccccc2c1,"InChI=1S/C10H7NO3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H",pKa1,7.86,25,C=0.001,O5a,Approximate,C79,,,"1-Naphthol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5088,O=[N+]([O-])c1ccc(O)c2ccccc12,"InChI=1S/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H",pKa1,5.73,25,,O5a,Approximate,C79,,,"1-Naphthol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5089,O=[N+]([O-])c1c(O)ccc2ccccc12,"InChI=1S/C10H7NO3/c12-9-6-5-7-3-1-2-4-8(7)10(9)11(13)14/h1-6,12H",pKa1,5.93,25,C=0.000125,"O5, R4",Approximate,M30,,,"2-Naphthol, 1-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5090,O=[N+]([O-])c1cc(O)cc2ccccc12,"InChI=1S/C10H7NO3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H",pKa1,8.09,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5091,N#Cc1ccc(O)c(C=CC(=O)O)c1,"InChI=1S/C10H7NO3/c11-6-7-1-3-9(12)8(5-7)2-4-10(13)14/h1-5,12H,(H,13,14)",pKa1,3.46,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(3-cyano-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5092,Cc1cc(=O)oc2cc(O)c(Cl)cc12,"InChI=1S/C10H7ClO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3",pKa1,6.1,25,C=0.0001,O5,Approximate,M63,,,"2H-Benzopyran-2-one, 6-chloro-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5093,O=C(O)c1nnn(-c2ccccc2)c1C(=O)O,"InChI=1S/C10H7N3O4/c14-9(15)7-8(10(16)17)13(12-11-7)6-4-2-1-3-5-6/h1-5H,(H,14,15)(H,16,17)",pKa1,2.13,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4,5-dicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5093,O=C(O)c1nnn(-c2ccccc2)c1C(=O)O,"InChI=1S/C10H7N3O4/c14-9(15)7-8(10(16)17)13(12-11-7)6-4-2-1-3-5-6/h1-5H,(H,14,15)(H,16,17)",pKa2,4.93,25,,E3bg,Approximate,H13,,,"1,2,3-Triazole-4,5-dicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant5094,O=C1c2ccccc2C(=O)N1CC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H7N3O6/c14-9-6-3-1-2-4-7(6)10(15)11(9)5-8(12(16)17)13(18)19/h1-4,8H,5H2",pKa1,3.17,20,,O5,Approximate,T58a,,,"phthalimide, N-(2,2-dinitroethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5095,O=C(O)c1ccn(-c2ccccc2)n1,"InChI=1S/C10H8N2O2/c13-10(14)9-6-7-12(11-9)8-4-2-1-3-5-8/h1-7H,(H,13,14)",pKa1,3.6,20,C=0.0025,E3bg,Uncertain,T1,,,"3-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5096,O=C(O)c1cnn(-c2ccccc2)c1,"InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)",pKa1,4.40-4.80,20,Based on value in 50% ethanol,E3bg,Very uncertain,T1,,,"4-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,50% ethanol +serjeant5097,O=C(O)c1ccnn1-c1ccccc1,"InChI=1S/C10H8N2O2/c13-10(14)9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,(H,13,14)",pKa1,2.7,20,C=0.0025,E3bg,Uncertain,T1,,,"5-Pyrazolecarboxylic acid, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5098,ON=Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H8N2O2/c13-9-3-1-2-7-4-5-8(6-11-14)12-10(7)9/h1-6,13-14H",pKaH1,1.56,20,"I=0.2 (ref: H2O, CHCl3)",DIS,Uncertain,R50,,,"2-Quinolinecarbaldehyde oxime, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5098,ON=Cc1ccc2cccc(O)c2n1,"InChI=1S/C10H8N2O2/c13-9-3-1-2-7-4-5-8(6-11-14)12-10(7)9/h1-6,13-14H",pKa1,9.04,20,"I=0.2 (ref: H2O, CHCl3)",DIS,Uncertain,R50,,,"2-Quinolinecarbaldehyde oxime, 8-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5099,Cc1ccc2c(N=O)ccc(O)c2n1,"InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3",pKaH1,3.14,25,,E & O,,A83,,,"8-Quinolinol, 2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5099,Cc1ccc2c(N=O)ccc(O)c2n1,"InChI=1S/C10H8N2O2/c1-6-2-3-7-8(12-14)4-5-9(13)10(7)11-6/h2-5,13H,1H3",pKa1,7.48,25,,E & O,,A83,,,"8-Quinolinol, 2-methyl-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5100,O=c1[nH]c(O)c(-c2ccccc2)c(=O)[nH]1,"InChI=1S/C10H8N2O3/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5H,(H3,11,12,13,14,15)",pKa1,3.75,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-2,4(1H,3H)-dione, 6-hydroxy-5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5101,ON=C(C(=NO)c1ccco1)c1ccco1,"InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H",pKa1,9.86,20,I=1.0(NaClO4),O5,Uncertain,S65,, Other values in B10 and M75,"2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5101,ON=C(C(=NO)c1ccco1)c1ccco1,"InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H",pKa2,11.53,20,I=1.0(NaClO4),O5,Uncertain,S65,, Other values in B10 and M75,"2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5101,ON=C(C(=NO)c1ccco1)c1ccco1,"InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H",pKa1,9.84,,I=1.0(NaClO4),O,,S15,, Other values in B10 and M75,"2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5101,ON=C(C(=NO)c1ccco1)c1ccco1,"InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H",pKa2,11.25,,I=1.0(NaClO4),O,,S15,, Other values in B10 and M75,"2,2'-Furil dioxime","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5102,O=S(=O)(O)c1c(O)ccc2ccccc12,"InChI=1S/C10H8O4S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,11.38,21,"I=0.15, mixed constant",O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 2-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5103,O=S(=O)(O)c1ccc(O)c2ccccc12,"InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)",pKa2,8.32,25,C=0.004,E3bg,Approximate,M29,,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5103,O=S(=O)(O)c1ccc(O)c2ccccc12,"InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)",pKa2,8.47,21,C=0.004,O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5103,O=S(=O)(O)c1ccc(O)c2ccccc12,"InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)",pKa2,8,20,C=0.00004 and 0.00005,O5,Uncertain,S106,,,"1-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5104,O=S(=O)(O)c1cccc2c(O)cccc12,"InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,9.11,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5105,O=S(=O)(O)c1cccc2ccc(O)cc12,"InChI=1S/C10H8O4S/c11-8-5-4-7-2-1-3-10(9(7)6-8)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,9.48,21,"I=0.02, mixed constant",O5,Uncertain,G13,,,"1-Naphthalenesulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5106,O=S(=O)(O)c1cccc2cccc(O)c12,"InChI=1S/C10H8O4S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,13.02,21,"I=0.1, mixed constant",O5,Approximate,G13,,,"1-Naphthalenesulfonic acid, 8-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5107,O=S(=O)(O)c1ccc2ccccc2c1O,"InChI=1S/C10H8O4S/c11-10-8-4-2-1-3-7(8)5-6-9(10)15(12,13)14/h1-6,11H,(H,12,13,14)",pKa2,9.47,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"2-Naphthalenesulfonic acid, 1-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5108,O=S(=O)(O)c1cc(O)c2ccccc2c1,"InChI=1S/C10H8O4S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6,11H,(H,12,13,14)",pKa2,8.5,20,"C=0.00004 & 0.00005, mixed constant",O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5109,O=S(=O)(O)c1ccc2cc(O)ccc2c1,"InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)",pKa2,9.13,25,C=0.004,E3bg,Approximate,M29,,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5109,O=S(=O)(O)c1ccc2cc(O)ccc2c1,"InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)",pKa2,9.14,21,"I=0.02, mixed constant",O5,Uncertain,G13,,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5109,O=S(=O)(O)c1ccc2cc(O)ccc2c1,"InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)",pKa2,8.9,20,"C=0.00004 and 0.00005, mixed constant",O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 6-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5110,O=S(=O)(O)c1ccc2ccc(O)cc2c1,"InChI=1S/C10H8O4S/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9/h1-6,11H,(H,12,13,14)",pKa2,9.35,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"2-Naphthalenesulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,"InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)",pKa2,8.09,25,I=0.1(KCl),E3bg,Approximate,O11,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,"InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)",pKa3,11.85,25,I=0.1(KCl),E3bg,Uncertain,O11,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,"InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)",pKa2,8.19,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-25, +serjeant5111,O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1,"InChI=1S/C10H8O5S/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12/h1-5,11-12H,(H,13,14,15)",pKa3,12.16,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"2-Naphthalenesulfonic acid, 6,7-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20-25, +serjeant5112,O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21,"InChI=1S/C10H8N2O6/c13-8-3-1-2-5-6(11(15)16)4-7(12(17)18)10(14)9(5)8/h4,14H,1-3H2",pKa1,5.12,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5,7-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5112,O=C1CCCc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c21,"InChI=1S/C10H8N2O6/c13-8-3-1-2-5-6(11(15)16)4-7(12(17)18)10(14)9(5)8/h4,14H,1-3H2",pKa1,4.98,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5,7-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5113,O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1,"InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.7,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,3-Naphthalenedisulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5113,O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(O)ccc2c1,"InChI=1S/C10H8O7S2/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.99,21,"I=0.02, mixed constant",O5,Uncertain,G13,,,"1,3-Naphthalenedisulfonic acid, 7-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5114,O=S(=O)(O)c1cc(O)cc2c(S(=O)(=O)O)cccc12,"InChI=1S/C10H8O7S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.7,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,5-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5115,O=S(=O)(O)c1ccc(O)c2c(S(=O)(=O)O)cccc12,"InChI=1S/C10H8O7S2/c11-7-4-5-8(18(12,13)14)6-2-1-3-9(10(6)7)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,10.5,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,5-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5116,O=S(=O)(O)c1ccc2c(S(=O)(=O)O)ccc(O)c2c1,"InChI=1S/C10H8O7S2/c11-9-3-4-10(19(15,16)17)7-2-1-6(5-8(7)9)18(12,13)14/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,7.6,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,6-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,9.62,21,"I=0.02, mixed constant",O5,Approximate,G13,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,9.52,25,C=0.004,E3bg,Approximate,M29,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,9.23,25,"C=0.02, I=0.1(NaClO4), mixed constant",E3bg,Approximate,B11,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5117,O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-9-4-6-1-2-8(18(12,13)14)3-7(6)5-10(9)19(15,16)17/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,9.3,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5118,O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.64,21,"C=0.00004, I=0.25, mixed constant",O5,Approximate,G13,,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5118,O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17)",pKa3,8.1,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa1,0.61,not_stated,"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa2,0.73,not_stated,"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.45,not_stated,"I=0.1, concentration constants",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.36,20,I=0.1(KNO3),E3bg,Uncertain,B29,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,20-25, +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa1,15.6,20,I=0.1(KNO3),O7,Very uncertain,B29,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,20-25 (assumed), +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.56,25,"I=0.1(NaClO4), mixed constants",E3bg,Approximate,B12,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa2,12.99,25,"I=0.1(NaClO4), mixed constants",E3bg,Very uncertain,B12,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,25 (assumed), +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.38,25,"I=0.1(KNO3), concentration constant",E3bg,Approximate,L37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.44,16,"C=0.00005, I=0.1(NaClO4), mixed constant",O5,Uncertain,S5,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,16-23, +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa3,5.36,20,"I=0.1(KCl), mixed constant",E3bg,Approximate,B31,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, +serjeant5119,O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1,"InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)",pKa4,15.6,20,"I=0.1(KCl), mixed constant",O7,Very uncertain,H28,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Chromotropic acid,serjeant,,A,, +serjeant5120,CC(=O)c1c[nH]c2ccccc12,"InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3",pKa1,12.99,25,C=0.0001,O7,Uncertain,T21,,,"ethanone, 1-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Indole, 3-acetyl",serjeant,,A,, +serjeant5120,CC(=O)c1c[nH]c2ccccc12,"InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3",pK(NH),12.99,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"ethanone, 1-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Indole, 3-acetyl",serjeant,,other,,KOH +serjeant5121,Cc1[nH]c2ccccc2c1C=O,"InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3",pKa1,12.47,25,C=0.0001,O5,Approximate,T21,,,"3-Indolecarbaldehyde, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5122,Nc1cc(O)c2ccccc2c1,"InChI=1S/C10H9NO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H,11H2",pKaH1,4.08,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5122,Nc1cc(O)c2ccccc2c1,"InChI=1S/C10H9NO/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,12H,11H2",pKa1,9.36,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthol, 3-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5123,Nc1cc(O)cc2ccccc12,"InChI=1S/C10H9NO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H,11H2",pKaH1,3.45,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5123,Nc1cc(O)cc2ccccc12,"InChI=1S/C10H9NO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H,11H2",pKa1,9.84,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthol, 4-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5124,Cc1nc2ccccc2cc1O,"InChI=1S/C10H9NO/c1-7-10(12)6-8-4-2-3-5-9(8)11-7/h2-6,12H,1H3",pKaH1,5.61,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"3-Quinolinol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5124,Cc1nc2ccccc2cc1O,"InChI=1S/C10H9NO/c1-7-10(12)6-8-4-2-3-5-9(8)11-7/h2-6,12H,1H3",pKa1,10.16,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"3-Quinolinol, 2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5125,c1coc(CNc2ncnc3nc[nH]c23)c1,"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",pKaH1,3.8,,C=0.00006,O5,Uncertain,M78,,,"6-Purinylamine, N-furfuryl-","['OPSIN_name1', 'OPSIN_nickname2', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",8,Kinetin; N6-Furfuryladenine,serjeant,,AH,, +serjeant5125,c1coc(CNc2ncnc3nc[nH]c23)c1,"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",pKa1,10,,C=0.00006,O5,Uncertain,M78,,,"6-Purinylamine, N-furfuryl-","['OPSIN_name1', 'OPSIN_nickname2', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",8,Kinetin; N6-Furfuryladenine,serjeant,,A,, +serjeant5126,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKa1,4.54,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5126,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKa1,4.36,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5126,O=C(O)Cc1c[nH]c2ccccc12,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",pKa2(NH),16.9,25,"In aq. KOH, H_scale",O7,Very uncertain,Y3,,,"acetic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH +serjeant5127,Cc1c(-c2ccccc2)[nH]oc1=O,"InChI=1S/C10H9NO2/c1-7-9(11-13-10(7)12)8-5-3-2-4-6-8/h2-6,11H,1H3",pKa1,4.73,20,,O5,Approximate,B110,,,"isoxazol-5(2H)-one, 4-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5128,O=C1CC(c2ccccc2)C(=O)N1,"InChI=1S/C10H9NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)",pKa1,8.73,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F27, F29",,,"2,5-Pyrrolidinedione, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant5129,CC1=NOC(=O)C1=NNc1ccccc1,"InChI=1S/C10H9N3O2/c1-7-9(10(14)15-13-7)12-11-8-5-3-2-4-6-8/h2-6,11H,1H3",pKa1,6.7,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4,5-dihydro-3-methyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5130,O=c1[nH]nc(Cc2ccccc2)c(=O)[nH]1,"InChI=1S/C10H9N3O2/c14-9-8(12-13-10(15)11-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,13,14,15)",pKa1,7.43,not_stated,C=0.005,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5131,Cc1c(C(=O)O)nnn1-c1ccccc1,"InChI=1S/C10H9N3O2/c1-7-9(10(14)15)11-12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)",pKa1,3.73,25,,E3bg,Uncertain,H13,,,"1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5132b,ClC=1C=C(C=CC1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H9ClO2/c11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1",pKa1,4.51,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5133b,ClC1=CC=C(C=C1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H9ClO2/c11-7-3-1-6(2-4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1",pKa1,4.53,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-chlorophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5134,COc1ccc2[nH]c(C(=O)O)cc2c1,"InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)",pK(NH),17.03,25,"aq. KOH, H= scale",O7,Uncertain,Y3,,,"2-Indolecarboxylic acid, 5-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH +serjeant5135b,[N+](=O)([O-])C=1C=C(C=CC1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H9NO4/c12-10(13)9-5-8(9)6-2-1-3-7(4-6)11(14)15/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1",pKa1,4.41,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5136b,[N+](=O)([O-])C1=CC=C(C=C1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C10H9NO4/c12-10(13)9-5-8(9)6-1-3-7(4-2-6)11(14)15/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1",pKa1,4.45,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5137a,C(N)(=O)C=1C=C(C(=CC1)O)\C=C/C(=O)O,"InChI=1S/C10H9NO4/c11-10(15)7-1-3-8(12)6(5-7)2-4-9(13)14/h1-5,12H,(H2,11,15)(H,13,14)/b4-2-",pKa1,3.63,30,Estimated value of mixed constant,,Uncertain,H36,,,"propenoic acid, 3-(3-carbamoyl-6-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5138,O=C1CCCc2c([N+](=O)[O-])ccc(O)c21,"InChI=1S/C10H9NO4/c12-8-3-1-2-6-7(11(14)15)4-5-9(13)10(6)8/h4-5,13H,1-3H2",pKa1,8.59,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5138,O=C1CCCc2c([N+](=O)[O-])ccc(O)c21,"InChI=1S/C10H9NO4/c12-8-3-1-2-6-7(11(14)15)4-5-9(13)10(6)8/h4-5,13H,1-3H2",pKa1,8.41,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5139,O=C1CCCc2ccc([N+](=O)[O-])c(O)c21,"InChI=1S/C10H9NO4/c12-8-3-1-2-6-4-5-7(11(14)15)10(13)9(6)8/h4-5,13H,1-3H2",pKa1,7.95,25,C=0.0002,O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5139,O=C1CCCc2ccc([N+](=O)[O-])c(O)c21,"InChI=1S/C10H9NO4/c12-8-3-1-2-6-4-5-7(11(14)15)10(13)9(6)8/h4-5,13H,1-3H2",pKa1,7.77,25,"I=0.1, mixed constant",O5,Approximate,M19,,,"1,2,3,4-Tetrahydronaphthalen-1-one, 8-hydroxy-7-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5140,O=P(O)(O)Oc1cccc2ccccc12,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)",pKa1,0.97,26,"C=0.1, I=0.1, pK1 was determined in 10% dioxane-wate Value was corrected to 100% water",E3bg,Uncertain,C31,,,1-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5140,O=P(O)(O)Oc1cccc2ccccc12,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)",pKa2,5.85,26,"C=0.01, I=0.1",E3bg,Approximate,C31,,,1-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,26 (assumed), +serjeant5141,O=P(O)(O)Oc1ccc2ccccc2c1,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)",pKa1,1.25,26,"C=0.1, I=0.1, pK1 was determined in 10% dioxane-water Value was corrected to 100% water",E3bg,Uncertain,C31,,,2-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5141,O=P(O)(O)Oc1ccc2ccccc2c1,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)",pKa2,5.83,26,"C=0.01, I=0.1",E3bg,Approximate,C31,,,2-Naphthyl dihydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,26 (assumed), +serjeant5142,O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)",pKa1,3.51,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5142,O=C(O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)",pKa2,5.08,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5143,CC1=NN(c2ccccc2)C(=O)C1,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3",pKa1,7.16,20,C=0.0025,E3bg,Uncertain,T1,,,"2-Pyrazolin-5-one, 3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5144,CC1=NNC(=O)C1=NNc1ccccc1,"InChI=1S/C10H10N4O/c1-7-9(10(15)14-11-7)13-12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,13,14,15)",pKa1,8.7,20,C=0.000002,O5,Uncertain,L16,,,"2-Pyrazolin-5-one, 3-methyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5145,CCc1cc2c(O)cccc2s1,"InChI=1S/C10H10OS/c1-2-7-6-8-9(11)4-3-5-10(8)12-7/h3-6,11H,2H2,1H3",pKa1,9.32,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-4-ol, 2-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol +serjeant5146,CCc1ccc(O)c2ccsc12,"InChI=1S/C10H10OS/c1-2-7-3-4-9(11)8-5-6-12-10(7)8/h3-6,11H,2H2,1H3",pKa1,9.41,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-4-ol, 7-ethyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,2% ethanol +serjeant5147,Cc1sc2ccc(O)cc2c1C,"InChI=1S/C10H10OS/c1-6-7(2)12-10-4-3-8(11)5-9(6)10/h3-5,11H,1-2H3",pKa1,10.03,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-5-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5148,Cc1csc2c(C)cc(O)cc12,"InChI=1S/C10H10OS/c1-6-3-8(11)4-9-7(2)5-12-10(6)9/h3-5,11H,1-2H3",pKa1,10.09,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-5-ol, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5149,Cc1sc2cc(O)ccc2c1C,"InChI=1S/C10H10OS/c1-6-7(2)12-10-5-8(11)3-4-9(6)10/h3-5,11H,1-2H3",pKa1,9.84,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-6-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5150,Cc1sc2c(O)cccc2c1C,"InChI=1S/C10H10OS/c1-6-7(2)12-10-8(6)4-3-5-9(10)11/h3-5,11H,1-2H3",pKa1,8.8,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-7-ol, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5151,O=C(Cc1c[nH]c2ccccc12)NO,"InChI=1S/C10H10N2O2/c13-10(12-14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,14H,5H2,(H,12,13)",pKa1,9.58,,I=0.2(NaCl),E3bg,Uncertain,C72,,,"acetohydroxamic acid, 2-(3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5152,O=C(O)C1CCC(c2ccccn2)=N1,"InChI=1S/C10H10N2O2/c13-10(14)9-5-4-8(12-9)7-3-1-2-6-11-7/h1-3,6,9H,4-5H2,(H,13,14)",pKa1,5.2,,"Conditions not stated +The hydrated form of this acid is said to be 2-amino-5-oxo-5(2'-pyridyl)penatoic acid",E3bg,Uncertain,S64,,,"1-Pyrroline-5-carboxylic acid, 2-(2'-pyridyl)-",['manual_no_smiles'],1,Pyrimine (anhydrous),serjeant,,A,, +serjeant5153,CCOC(=O)c1nc2c(C)nc[nH]c-2nc1=O,"InChI=1S/C10H10N4O3/c1-3-17-10(16)7-9(15)14-8-6(13-7)5(2)11-4-12-8/h4H,3H2,1-2H3,(H,11,12,14,15)",pKa1,5.74,20,C=0.0001 in 0.01M buffer,O5,Approximate,A39,,,"Ethyl 1,7-dihydro-4-methyl-7-oxopteridine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5155,O=C(O)CSC(C(=O)O)c1ccccc1,"InChI=1S/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)",pKa1,2.98,25,,E3ag,Approximate,"S92, S93",,,"3-Thiapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5155,O=C(O)CSC(C(=O)O)c1ccccc1,"InChI=1S/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)",pKa2,4.65,25,,E3ag,Approximate,"S92, S93",,,"3-Thiapentanedioic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.41,25,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.61,5,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.45,20,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.29,40,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5156,O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1,"InChI=1S/C10H10N2O5/c13-9(8-4-2-1-3-5-8)6-7-10(11(14)15)12(16)17/h1-5,10H,6-7H2",pKa1,4.14,60,C=0.00005,O5,Approximate,S79,Thermodynamic quantities are derived from the results,,"1-Butanone, 4,4-dinitro-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5157,Cn1c(=O)c2nc(C(=O)O)c(=O)n(C)c2n(C)c1=O,"InChI=1S/C10H10N4O5/c1-12-6-4(11-5(8(12)16)9(17)18)7(15)14(3)10(19)13(6)2/h1-3H3,(H,17,18)",pKa1,2.82,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4,7,8-hexahydro-1,3,8-trimethyl-2,4,7-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5158,COc1nc2c(nc1C(=O)O)c(=O)n(C)c(=O)n2C,"InChI=1S/C10H10N4O5/c1-13-6-4(8(15)14(2)10(13)18)11-5(9(16)17)7(12-6)19-3/h1-3H3,(H,16,17)",pKa1,2.5,20,,E3bg,Approximate,P44,,,"6-Pteridinecarboxylic acid, 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5159,CC(=O)CC(=O)Nc1ccccc1,"InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)",pKa1,10.68,20,I=0.1,O5,Approximate,M16,,,"butanamide, 3-oxo-N-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetoacetanilide,serjeant,,A,, +serjeant5159,CC(=O)CC(=O)Nc1ccccc1,"InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)",pKa1,10.48,22,"5% ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 3-oxo-N-phenyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Acetoacetanilide,serjeant,,A,,5% ethanol +serjeant5160,CC(=O)Nc1c(C)cccc1C(=O)O,"InChI=1S/C10H11NO3/c1-6-4-3-5-8(10(13)14)9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,4.05,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-acetylamino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5161,CC(=O)Nc1cc(C)ccc1C(=O)O,"InChI=1S/C10H11NO3/c1-6-3-4-8(10(13)14)9(5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,P25,,,"benzoic acid, 2-acetylamino-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5162,CC(=O)Nc1ccc(C)cc1C(=O)O,"InChI=1S/C10H11NO3/c1-6-3-4-9(11-7(2)12)8(5-6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.73,20,"C=0.001, 1% ethanol",E3bg,Approximate,"P24, P27",,,"benzoic acid, 2-acetylamino-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5163,CC(=O)Nc1cccc(C)c1C(=O)O,"InChI=1S/C10H11NO3/c1-6-4-3-5-8(11-7(2)12)9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.28,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 2-acetylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5164,CC(=O)Nc1cccc(C(=O)O)c1C,"InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.55,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-acetylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5165,CC(=O)Nc1ccc(C)c(C(=O)O)c1,"InChI=1S/C10H11NO3/c1-6-3-4-8(11-7(2)12)5-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,3.82,20,"C=0.001, 1% ethanol",E3bg,Approximate,P22,,,"benzoic acid, 3-acetylamino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5166,CC(=O)Nc1ccc(C(=O)O)c(C)c1,"InChI=1S/C10H11NO3/c1-6-5-8(11-7(2)12)3-4-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,4.12,20,"C=0.001, 1% ethanol",E3bg,Approximate,P23,,,"benzoic acid, 4-acetylamino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5167,CNc1ccc(C(=O)OCC(=O)O)cc1,"InChI=1S/C10H11NO4/c1-11-8-4-2-7(3-5-8)10(14)15-6-9(12)13/h2-5,11H,6H2,1H3,(H,12,13)",pK(NMe+),2.39,,,E,,C74,,,"acetic acid, 2-(4-(N-methylamino)benzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5167,CNc1ccc(C(=O)OCC(=O)O)cc1,"InChI=1S/C10H11NO4/c1-11-8-4-2-7(3-5-8)10(14)15-6-9(12)13/h2-5,11H,6H2,1H3,(H,12,13)",pK(COOH),3.44,,,E,,C74,,,"acetic acid, 2-(4-(N-methylamino)benzoyloxy)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5169,COc1cc(NC(C)=O)ccc1C(=O)O,"InChI=1S/C10H11NO4/c1-6(12)11-7-3-4-8(10(13)14)9(5-7)15-2/h3-5H,1-2H3,(H,11,12)(H,13,14)",pKa1,4.18,,,O5,,L56,,,"benzoic acid, 4-acetylamino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5170,COC(=O)[C-](C(=O)OC)[n+]1ccccc1,"InChI=1S/C10H11NO4/c1-14-9(12)8(10(13)15-2)11-6-4-3-5-7-11/h3-7H,1-2H3",pKa1,5.12,not_stated,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(methoxycarbonyl)pyridiniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5171,NC(Cc1cccc(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)",pKa1(L-isomer),1.5,,Conditions not stated,E3bg,Very uncertain,T25,,,"propanoic acid, 2-amino-3-(3-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5171,NC(Cc1cccc(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)",pKa2(L-isomer),3.9,,Conditions not stated,E3bg,Very uncertain,T25,,,"propanoic acid, 2-amino-3-(3-carboxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5173,O=C(O)C[As](CC(=O)O)c1ccccc1,"InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.6,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl",serjeant,,A,, +serjeant5173,O=C(O)C[As](CC(=O)O)c1ccccc1,"InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)",pKa2,5.03,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl",serjeant,,A,, +serjeant5173,O=C(O)C[As](CC(=O)O)c1ccccc1,"InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.61,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl",serjeant,,A,, +serjeant5173,O=C(O)C[As](CC(=O)O)c1ccccc1,"InChI=1S/C10H11AsO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)",pKa2,4.93,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3-Arsapentanedioic acid, 3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Arsinodiacetic acid, As-phenyl",serjeant,,A,, +serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKaH1,2.98,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,AH,, +serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKa1,5.43,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,A,, +serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKa2,11.08,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,P38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,A,, +serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKaH1,2.98,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,AH,, +serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKa1,5.43,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,A,, +serjeant5174,O=C(O)CN(CC(=O)O)c1ccccc1O,"InChI=1S/C10H11NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h1-4,12H,5-6H2,(H,13,14)(H,15,16)",pKa2,11.08,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxyphenyl)",serjeant,,A,, +serjeant5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)",pKaH1,2,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)",pKa1,3.4,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)",pKa2,9.3,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5175,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,"InChI=1S/C10H11NO5/c11-7(10(15)16)4-5-1-2-8(12)6(3-5)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)(H,15,16)",pKa3,>12,,,E3bg,Uncertain,L6,,,"propanoic acid, 2-amino-3-(3-carboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5176,CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-],"InChI=1S/C10H11N3O7/c1-10(2,3)7-5(11(15)16)4-6(12(17)18)9(14)8(7)13(19)20/h4,14H,1-3H3",pKa1,1.59,not_stated,"C=0.003, I=0.5(NaClO4)",O5,Uncertain,P16,,,"phenol, 3-tert-butyl-2,4,6-trinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5178,NCCc1c[nH]c2ccc(O)cc12,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",pK(NH),18.25,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"indol-5-ol, 3-(2-aminoethyl)-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Serotonine,serjeant,,other,,KOH +serjeant5179,N#CC1C(=O)NC(=O)C12CCCCC2,"InChI=1S/C10H12N2O2/c11-6-7-8(13)12-9(14)10(7)4-2-1-3-5-10/h7H,1-5H2,(H,12,13,14)",pK(NH),7.09,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"2-Azaspiro[4.5]decane-4-carbonitrile, 1,3-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant5180,CN1CC(C2=C(O)CN(C)C2=O)=CC1=O,"InChI=1S/C10H12N2O3/c1-11-4-6(3-8(11)14)9-7(13)5-12(2)10(9)15/h3,13H,4-5H2,1-2H3",pKa1,3.46,,Conditions not stated,O5,Uncertain,M109,,,"3,4'-Bi-3-pyrroline-2,2'-dione, 4-hydroxy-1,1'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5181,CC1NC(=O)C=C1C1=C(O)C(C)NC1=O,"InChI=1S/C10H12N2O3/c1-4-6(3-7(13)11-4)8-9(14)5(2)12-10(8)15/h3-5,14H,1-2H3,(H,11,13)(H,12,15)",pKa1,3.09,,Conditions not stated,O5,Uncertain,M109,,,"3,4'-Bi-3-pyrroline-2,2'-dione, 4-hydroxy-5,5'-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5182,CCOC(=O)c1ccc(C(=O)NN)cc1,"InChI=1S/C10H12N2O3/c1-2-15-10(14)8-5-3-7(4-6-8)9(13)12-11/h3-6H,2,11H2,1H3,(H,12,13)",pK(NH),12.38,,,O,,T44,,,Ethyl (4-hydrazinocarbonyl)benzoate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant5184,C=CCC1(CC=C)C(=O)NC(=O)NC1=O,"InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)",pKa1,7.79,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5,5-diallyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5185,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21,"InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)",pKa2,10.8,20,"C=0.005, mixed constant",E3d,Uncertain,R20,,,"6-Indolinone, 3-hydroxy-1-methyl-5-semicarbazono-","['OPSIN_name1', 'manual_only_one']",2,DL-Adrenochrome semicarbazone,serjeant,,A,, +serjeant5186,CCOc1ccccc1[Se]CC(=O)O,"InChI=1S/C10H12O3Se/c1-2-13-8-5-3-4-6-9(8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)",pKa1,3.9,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(2-ethoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5187,CCOc1ccc([Se]CC(=O)O)cc1,"InChI=1S/C10H12O3Se/c1-2-13-8-3-5-9(6-4-8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)",pKa1,3.86,20,"C=0.001, I=0.1(KNO3), mixed constant",E3bg,Approximate,P39,,,"acetic acid, 2-(4-ethoxyphenyl)seleno-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKaH1,2.6,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,T27,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,AH,, +serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKa1,8.21,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T27,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,A,25 (assumed), +serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKaH1,2.85,20,"I=0.1((CH3)4NNO3), concentration constants",E3bg,Approximate,I10,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,AH,, +serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKa1,8.25,20,"I=0.1((CH3)4NNO3), concentration constants",E3bg,Approximate,I10,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,A,, +serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKaH1,3.06,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,AH,, +serjeant5188,O=C(O)CN(CC(=O)O)Cc1ccccn1,"InChI=1S/C10H12N2O4/c13-9(14)6-12(7-10(15)16)5-8-3-1-2-4-11-8/h1-4H,5-7H2,(H,13,14)(H,15,16)",pKa1,8.22,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-(2-pyridylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-pyridylmethyl)",serjeant,,A,, +serjeant5190,Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-],"InChI=1S/C10H12N2O5/c1-5(2)7-4-8(11(14)15)6(3)9(10(7)13)12(16)17/h4-5,13H,1-3H3",pKa1,3.958,25,C=0.0001,O5a,Reliable,R30,,,"phenol, 2-isopropyl-5-methyl-4,6-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5193,[O-][n+]1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,"InChI=1S/C10H12N4O6/c15-1-4-6(16)7(17)10(20-4)13-2-11-5-8(13)12-3-14(19)9(5)18/h2-4,6-7,10,15-18H,1H2/t4-,6-,7-,10-/m1/s1",pKa1,5.4,25,I=0.1(NaClO4),O5,Approximate,S70,,,Inosine-N(1)-oxide,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa1,5.67,25,,E3bg,Approximate,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa3,12.85,10,,CAL,Approximate,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa3,12,25,,CAL,Uncertain,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant5194,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",pKa3,11.76,40,,CAL,Uncertain,C52,Thermodynamic quantities are also given,,Xanthosine,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,"Purine-2,6(1H,3H)-dione, 9-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant5195,CC(C)(C)c1ccc(O)c(Cl)c1,"InChI=1S/C10H13ClO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3",pKa1,8.58,25,"C=0.0001-0.0002, I=0.1, mixed constant",O5,Approximate,S76,,,"phenol, 4-tert-butyl-2-chloro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5196,Cc1cc(O)c(C(C)C)cc1Cl,"InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3",pKa1,9.98,20,,O5,Approximate,D31,,,"phenol, 4-chloro-5-methyl-2-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5197,N#CC12CCC(C(=O)O)(CC1)CC2,"InChI=1S/C10H13NO2/c11-7-9-1-4-10(5-2-9,6-3-9)8(12)13/h1-6H2,(H,12,13)",pKa1,4.545,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-cyano-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5198,CCCC(=O)N(O)c1ccccc1,"InChI=1S/C10H13NO2/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,13H,2,6H2,1H3",pKa1,8.94,25,"C=0.01, I=0.01",E3bg,Approximate,S67,,,"butanohydroxamic acid, N-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5199,NCCC(C(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKaH1,3.75,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5199,NCCC(C(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-7-6-9(10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKa1,10.5,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5200,NCC(CC(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKaH1,4.07,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5200,NCC(CC(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKa1,9.95,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5201,NC(CCC(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKaH1,4.18,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5201,NC(CCC(=O)O)c1ccccc1,"InChI=1S/C10H13NO2/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",pKa1,9.41,not_stated,C=0.005,E3bg,Uncertain,S87,,,"butanoic acid, 4-amino-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5202,CCc1cc(O)cc(CC)c1N=O,"InChI=1S/C10H13NO2/c1-3-7-5-9(12)6-8(4-2)10(7)11-13/h5-6,12H,3-4H2,1-2H3",pKa1,8.34,25,"C=0.04, mixed constant",E3bg,Uncertain,V8,,,"phenol, 3,5-diethyl-4-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5203,NCc1ccccc1CCC(=O)O,"InChI=1S/C10H13NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-4H,5-7,11H2,(H,12,13)",pKa1,4.22,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-(2-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5204,NCc1ccc(CCC(=O)O)cc1,"InChI=1S/C10H13NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-7,11H2,(H,12,13)",pKa1,4.28,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"propanoic acid, 3-(4-aminomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5205,CCc1cc([N+](=O)[O-])cc(CC)c1O,"InChI=1S/C10H13NO3/c1-3-7-5-9(11(13)14)6-8(4-2)10(7)12/h5-6,12H,3-4H2,1-2H3",pKa1,7.73,25,"C=0.04, mixed constant",E3bg,Uncertain,V8,,,"phenol, 2,6-diethyl-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.5,25,,E3bg,Approximate,C52,Thermodynamic quantities are also given,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.6,25,I=0.1,E3bg,Approximate,W3,,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKaH1,3.5,,Conditions not stated,E3bg/O5,Uncertain,K34,,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKa1,12.35,25,Conditions not stated,CAL,Approximate,"I33, I34",Thermodynamic quantities are also given,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5206,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",pKa1,12.34,25,Conditions not stated,CAL,Approximate,C51,,,Adenosine,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,1.9,25,Other values in H29,CAL,Uncertain,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,AH,, +serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.25,25,Other values in H29,E3bg,Approximate,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa2,12.83,10,Other values in H29,CAL,Uncertain,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa2,12.33,25,Other values in H29,CAL,Approximate,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa2,11.6,40,Other values in H29,CAL,Approximate,C52,Thermodynamic quantities are also given, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKaH1,2.2,20,I=1.0(NaNO3),E3bg,Uncertain,F19,, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,AH,, +serjeant5208,Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",pKa1,9.24,20,I=1.0(NaNO3),E3bg,Approximate,F19,, Other values in H29,Guanosine,['manual_inconsistent'],1,"Purine-6(1H)-one, 2-amino-9-(β-D-ribofuranosyl)-",serjeant,,A,20 (assumed), +serjeant5210,CC(Cc1ccccc1)NC(=S)S,"InChI=1S/C10H13NS2/c1-8(11-10(12)13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,12,13)",pKa1,2.82,,C=0.1,E,,T65,,,"methanedithioic acid, (1-methyl-2-phenyl)ethylamino-","['chemaxon_name1', 'manual_only_one']",2,"Dithiocarbamic acid, N-(1-methyl-2-phenyl)ethyl",serjeant,,A,, +serjeant5212,CCC(O)(C(=N)N)c1ccccc1,"InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)",pKaH1,11.06,25,"I=0.1(KCl) +Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"butanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5212,CCC(O)(C(=N)N)c1ccccc1,"InChI=1S/C10H14N2O/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3,(H3,11,12)",pKa1,12.86,25,"I=0.1(KCl) +Decomposition occurs; results obtained from extrapolation to zero time",E3ag,Uncertain,G34,,,"butanamidine, 2-hydroxy-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5213,O=S(O)CCCCc1ccccc1,"InChI=1S/C10H14O2S/c11-13(12)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,11,12)",pKa1,2.23,20,"C=0.02, mixed constant",E3bg,Approximate,R54,,,"butanesulfinic acid, 4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.089,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.24,25,C=0.00001,O5,Approximate,B60,,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.14,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.121,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.054,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.032,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5214,C[Si](C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-5-8(7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,3.996,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.198,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.27,25,C=0.00001,O5,Approximate,B60,,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.269,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.229,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.15,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.118,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5215,C[Si](C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C10H14O2Si/c1-13(2,3)9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3,(H,11,12)",pKa1,4.086,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-trimethylsilyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5216,C=CCC1(C(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)",pKa1,7.91,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5217,CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O4/c1-6(15)12-4-9(16)14-8(10(17)18)2-7-3-11-5-13-7/h3,5,8H,2,4H2,1H3,(H,11,13)(H,12,15)(H,14,16)(H,17,18)/t8-/m0/s1",pKaH1,2.99,25,I=0.16 (KCl),E3bg,Approximate,B153,,,3-Azapentanoic acid 5-acetylamino-2-(imidazol-4-yl)methyl-4-oxo-,['manual_inconsistent'],1,N-Acetylglycyl-L-histidine,serjeant,,AH,, +serjeant5217,CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O,"InChI=1S/C10H14N4O4/c1-6(15)12-4-9(16)14-8(10(17)18)2-7-3-11-5-13-7/h3,5,8H,2,4H2,1H3,(H,11,13)(H,12,15)(H,14,16)(H,17,18)/t8-/m0/s1",pKa1,7.11,25,I=0.16 (KCl),E3bg,Approximate,B153,,,3-Azapentanoic acid 5-acetylamino-2-(imidazol-4-yl)methyl-4-oxo-,['manual_inconsistent'],1,N-Acetylglycyl-L-histidine,serjeant,,A,, +serjeant5218,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",pKa2,9.65,20,I=1.0(NaNO3),E3bg,Approximate,F19,,,"uridine, 2'-deoxy-5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thymidine,serjeant,,A,, +serjeant5218,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",pKa2,9.8,,Conditions not stated,O5,Uncertain,L8,,,"uridine, 2'-deoxy-5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Thymidine,serjeant,,A,, +serjeant5219,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1",pKa1,9.68,not_stated,I=0.05,O5,Uncertain,F33,,,"uridine, 5-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",6,1-β-D-Ribofuranosylthymine,serjeant,,A,, +serjeant5220,Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6+,7-,9-/m1/s1",pKa1,9.75,not_stated,I=0.05,O5,Uncertain,F33,,,1-β-D-Xylofuranosylthymine,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,2.89,25,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,G9,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,3.54,25,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,G9,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,3.96,25,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,G9,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa1,3.24,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,S3,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa2,3.56,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,S3,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa3,3.99,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,S3,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5221,O=C(O)CSC(SCC(=O)O)C(SCC(=O)O)SCC(=O)O,"InChI=1S/C10H14O8S4/c11-5(12)1-19-9(20-2-6(13)14)10(21-3-7(15)16)22-4-8(17)18/h9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)",pKa4,4.93,20,"I=0.1(NaClO4), mixed constants",E3bg,Uncertain,S3,,,"3,6-Dithiaoctanedioic acid, 4,5-bis(carboxymethylthio)- (SS'S""S""'-Ethanediylidenetetrakis(thioacetic acid))-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5222,CN(C)CCc1ccccc1O,"InChI=1S/C10H15NO/c1-11(2)8-7-9-5-3-4-6-10(9)12/h3-6,12H,7-8H2,1-2H3",pK(OH),8.75,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 2-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant5223,CN(C)CCc1cccc(O)c1,"InChI=1S/C10H15NO/c1-11(2)7-6-9-4-3-5-10(12)8-9/h3-5,8,12H,6-7H2,1-2H3",pK(OH),9.24,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 3-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant5224,CN(C)CCc1ccc(O)cc1,"InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3",pK(OH),9.46,25,"I=0.1(KCl), mixed constant",O5,Approximate,E20,,,"phenol, 4-(2-dimethylamino)ethyl-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant5225,Cc1ccc(O)c(CN(C)C)c1,"InChI=1S/C10H15NO/c1-8-4-5-10(12)9(6-8)7-11(2)3/h4-6,12H,7H2,1-3H3",pKa1,8.7,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5226,Cc1cccc(CN(C)C)c1O,"InChI=1S/C10H15NO/c1-8-5-4-6-9(10(8)12)7-11(2)3/h4-6,12H,7H2,1-3H3",pKa1,8.3,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5227,CCCN(O)N=Nc1ccc(C)cc1,"InChI=1S/C10H15N3O/c1-3-8-13(14)12-11-10-6-4-9(2)5-7-10/h4-7,14H,3,8H2,1-2H3",pKa1,12.79,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Uncertain,D54,,,"triazen-3-ol, 3-propyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5228,CC(C)(O)CCNc1ncnc2nc[nH]c12,"InChI=1S/C10H15N5O/c1-10(2,16)3-4-11-8-7-9(13-5-12-7)15-6-14-8/h5-6,16H,3-4H2,1-2H3,(H2,11,12,13,14,15)",pKa1,4.96,22,,E3bg,Approximate,M53,,,"2-Butanol, 4-(6-purinyl)amino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5229,COc1ccc(O)c(CN(C)C)c1,"InChI=1S/C10H15NO2/c1-11(2)7-8-6-9(13-3)4-5-10(8)12/h4-6,12H,7H2,1-3H3",pKa1,8.62,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5230,COc1cccc(CN(C)C)c1O,"InChI=1S/C10H15NO2/c1-11(2)7-8-5-4-6-9(13-3)10(8)12/h4-6,12H,7H2,1-3H3",pKa1,8.42,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylamino)methyl-6-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5231,Nc1c(C(=O)O)ncn1C1CCCCC1,"InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)",pKaH1,3.18,20,"C=0.0001, I=0.10(NaCl)",O5,Uncertain,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5231,Nc1c(C(=O)O)ncn1C1CCCCC1,"InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)",pKa1,6.94,20,"C=0.0001, I=0.10(NaCl)",O5,Uncertain,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5231,Nc1c(C(=O)O)ncn1C1CCCCC1,"InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)",pKaH1,3.17,20,"C=0.01, mixed constants",E3bg,Approximate,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20 (assumed), +serjeant5231,Nc1c(C(=O)O)ncn1C1CCCCC1,"InChI=1S/C10H15N3O2/c11-9-8(10(14)15)12-6-13(9)7-4-2-1-3-5-7/h6-7H,1-5,11H2,(H,14,15)",pKa1,7.29,20,"C=0.01, mixed constants",E3bg,Approximate,L58,,,"4-Imidazolecarboxylic acid, 5-amino-1-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5233,CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C10H15N3O5/c1-11-6-2-3-13(10(17)12-6)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,14-16H,4H2,1H3,(H,11,12,17)/t5-,7-,8-,9-/m1/s1",pKa1,3.85,22,,O5,Uncertain,S141,,,"Cytidine, N(4)-methyl-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Pyrimidin-2(1H)-one, 4-methylamino-1-(β-D-ribofuranosyl)-",serjeant,,A,, +serjeant5234,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,"InChI=1S/C10H15NO6/c12-7(13)5-11(6-8(14)15)10(9(16)17)3-1-2-4-10/h1-6H2,(H,12,13)(H,14,15)(H,16,17)",pKaH1,1.61,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclopentyl)",serjeant,,AH,, +serjeant5234,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,"InChI=1S/C10H15NO6/c12-7(13)5-11(6-8(14)15)10(9(16)17)3-1-2-4-10/h1-6H2,(H,12,13)(H,14,15)(H,16,17)",pKa1,2.56,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclopentyl)",serjeant,,A,20 (assumed), +serjeant5234,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCC1,"InChI=1S/C10H15NO6/c12-7(13)5-11(6-8(14)15)10(9(16)17)3-1-2-4-10/h1-6H2,(H,12,13)(H,14,15)(H,16,17)",pKa2,11.69,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclopentyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclopentyl)",serjeant,,A,20 (assumed), +serjeant5235,CCC(N)(CS)c1ccccc1,"InChI=1S/C10H15NS/c1-2-10(11,8-12)9-6-4-3-5-7-9/h3-7,12H,2,8,11H2,1H3",pKaH1,7.65,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"butanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5235,CCC(N)(CS)c1ccccc1,"InChI=1S/C10H15NS/c1-2-10(11,8-12)9-6-4-3-5-7-9/h3-7,12H,2,8,11H2,1H3",pKa1,10.15,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"butanethiol, 2-amino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5236,CC(S)(CN)Cc1ccccc1,"InChI=1S/C10H15NS/c1-10(12,8-11)7-9-5-3-2-4-6-9/h2-6,12H,7-8,11H2,1H3",pKaH1,8,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5236,CC(S)(CN)Cc1ccccc1,"InChI=1S/C10H15NS/c1-10(12,8-11)7-9-5-3-2-4-6-9/h2-6,12H,7-8,11H2,1H3",pKa1,10.86,25,"C=0.01, mixed constants",E3bg,Approximate,B147,,,"2-Propanethiol, 1-amino-2-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5237,CCCc1c(CC)c(=O)[nH]c(=O)n1C,"InChI=1S/C10H16N2O2/c1-4-6-8-7(5-2)9(13)11-10(14)12(8)3/h4-6H2,1-3H3,(H,11,13,14)",pKa1,10.4,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-1-methyl-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5238,CCCc1[nH]c(=O)n(C)c(=O)c1CC,"InChI=1S/C10H16N2O2/c1-4-6-8-7(5-2)9(13)12(3)10(14)11-8/h4-6H2,1-3H3,(H,11,14)",pKa1,11.1,,,,,D48,,,"pyrimidine-2,4(1H,3H)-dione, 5-ethyl-3-methyl-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5239,CCCCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",pKa1,7.92,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-butyl-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKaH2,0.26,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,O18,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKaH1,0.96,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants",O5,Uncertain,O18,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2.7,25,"C=0.001, I=2.0(HCl-NaCl), concentration constants",E3bg,Uncertain,O18,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,25 (assumed), +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2.02,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.66,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Uncertain,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.21,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.31,20,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.14,30,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.12,30,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,5.98,40,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,9.91,40,"C=0.01, I=0.1(KNO3), concentration constants",E3bg,Approximate,M93,Thermodynamic quantities are derived from the results," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.67,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6,16,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.23,16,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2.2,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.7,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.07,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.12,20,"I=1.0((CH3)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,1.99,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.67,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.16,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.26,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,2.6,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,2.67,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,, +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,6.16,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,25 (assumed), +serjeant5240,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,10.26,25,I=0.1 (KCl),"E3bg, R3g",Approximate,S34,," Other values in I15, S50, T35, and T37","3,6-Diazaoctanedioic acid, 3,6-bis(carboxylmethyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,EDTA; Ethyleneedinitrilotetraacetic acid,serjeant,,A,25 (assumed), +serjeant5241,CN(C)C12CCC(C(=O)O)(CC1)C2,"InChI=1S/C10H17NO2/c1-11(2)10-5-3-9(7-10,4-6-10)8(12)13/h3-7H2,1-2H3,(H,12,13)",pKa1,3.716,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.1]heptane-1-carboxylic acid, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5242,CCCCCCCc1n[nH]c(=O)[nH]c1=O,"InChI=1S/C10H17N3O2/c1-2-3-4-5-6-7-8-9(14)11-10(15)13-12-8/h2-7H2,1H3,(H2,11,13,14,15)",pKa1,7.8,not_stated,,E3bg,Uncertain,C28,,,"1,2,4-Triazine-3,5(2H,4H)-dione, 6-heptyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKaH1,1.62,25,"I=0.5(NaClO4), concentration constants",E3bg,Uncertain,F49,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,AH,, +serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa1,2.22,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,F49,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,25 (assumed), +serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa2,10.59,25,"I=0.5(NaClO4), concentration constants",E3bg,Approximate,F49,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,25 (assumed), +serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa1,2.15,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,, +serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa2,10.81,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,, +serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa1,2.15,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,, +serjeant5243,O=C(O)CN(CC(=O)O)C1CCCCC1,"InChI=1S/C10H17NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa2,10.81,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-cyclohexyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-cyclohexyl",serjeant,,A,, +serjeant5244,CCOC(=O)NCc1c(NC(=O)OCC)nnn1C,"InChI=1S/C10H17N5O4/c1-4-18-9(16)11-6-7-8(13-14-15(7)3)12-10(17)19-5-2/h4-6H2,1-3H3,(H,11,16)(H,12,17)",pKa1,12.94,20,C=0.0001,O5,Approximate,A20,,,"Ethyl (5-(ethoxycarbonylaminomethyl)-1-methyl-1,2,3-triazol-4-yl)aminomethanoate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,"InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)",pKa1,2.32,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,,A,, +serjeant5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,"InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)",pKa2,9.57,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,,A,, +serjeant5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,"InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)",pKa1,2.32,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,,A,, +serjeant5245,O=C(O)CN(CC(=O)O)C1CCCCC1O,"InChI=1S/C10H17NO5/c12-8-4-2-1-3-7(8)11(5-9(13)14)6-10(15)16/h7-8,12H,1-6H2,(H,13,14)(H,15,16)",pKa2,9.57,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-hydroxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxycyclohexyl)",serjeant,,A,, +serjeant5246,O=C(O)CN(CC(=O)O)CC1CCCCO1,"InChI=1S/C10H17NO5/c12-9(13)6-11(7-10(14)15)5-8-3-1-2-4-16-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKaH1,1.88,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I11,,,"3-Azapentanedioic acid, 3-(tetrahydropyran-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(tetrahydropyran-2-yl)methyl",serjeant,,AH,, +serjeant5246,O=C(O)CN(CC(=O)O)CC1CCCCO1,"InChI=1S/C10H17NO5/c12-9(13)6-11(7-10(14)15)5-8-3-1-2-4-16-8/h8H,1-7H2,(H,12,13)(H,14,15)",pKa1,9.04,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,I11,,,"3-Azapentanedioic acid, 3-(tetrahydropyran-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(tetrahydropyran-2-yl)methyl",serjeant,,A,, +serjeant5247,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKaH1,5.82,22,,E3bg,Uncertain,L7,,,Diethyl 2-amino-3-oxohexanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5247,CCOC(=O)CCC(=O)C(N)C(=O)OCC,"InChI=1S/C10H17NO5/c1-3-15-8(13)6-5-7(12)9(11)10(14)16-4-2/h9H,3-6,11H2,1-2H3",pKa1,10.4,22,,E3bg,Uncertain,L7,,,Diethyl 2-amino-3-oxohexanedioate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5249a,C(C)(C)(C)[C@@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m0/s1",pKaH1,2.4,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5249a,C(C)(C)(C)[C@@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8+/m0/s1",pKa1,10.87,20,C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5249b,C(C)(C)(C)[C@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m1/s1",pKaH1,2.59,20,C=0.003,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,20 (assumed), +serjeant5249b,C(C)(C)(C)[C@H]1C[C@@H](NCC1)C(=O)O,"InChI=1S/C10H19NO2/c1-10(2,3)7-4-5-11-8(6-7)9(12)13/h7-8,11H,4-6H2,1-3H3,(H,12,13)/t7-,8-/m1/s1",pKa1,10.74,20,C=0.003,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5250,CC(C)(C)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C10H19NO4/c1-10(2,3)4-5-11(6-8(12)13)7-9(14)15/h4-7H2,1-3H3,(H,12,13)(H,14,15)",pKaH1,2.4,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S40,,,"3-Azapeentanedioic acid, 3-(3,3-dimethylbutyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(3,3-dimethylbutyl)",serjeant,,AH,, +serjeant5250,CC(C)(C)CCN(CC(=O)O)CC(=O)O,"InChI=1S/C10H19NO4/c1-10(2,3)4-5-11(6-8(12)13)7-9(14)15/h4-7H2,1-3H3,(H,12,13)(H,14,15)",pKa1,10.24,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S40,,,"3-Azapeentanedioic acid, 3-(3,3-dimethylbutyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Iminodiacetic acid, N-(3,3-dimethylbutyl)",serjeant,,A,20 (assumed), +serjeant5251,CC[N+]1(CC)CCCCC1C(=O)O,"InChI=1S/C10H19NO2/c1-3-11(4-2)8-6-5-7-9(11)10(12)13/h9H,3-8H2,1-2H3/p+1",pKa1,2.08,20,(cation) C=0.004,E3bg,Approximate,C3,,,"2-Piperidinecarboxylic acid, N,N-diethyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3",pKa1,5.55,5,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3",pKa1,5.48,20,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3",pKa1,5.36,40,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5252,CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C10H20N2O4/c1-2-3-4-5-6-7-8-9-10(11(13)14)12(15)16/h10H,2-9H2,1H3",pKa1,5.24,60,"C=0.005-0.015, mixed constant",O5,Uncertain,"N38, N39",Thermodynamic quantities are derived from the results,,"decane, 1,1-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5253,CCCCCCCCCC(=O)NO,"InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)",pKa1,9.66,,,,,V12,,,Decanohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5254,O=C(CCCCCCCCCO)NO,"InChI=1S/C10H21NO3/c12-9-7-5-3-1-2-4-6-8-10(13)11-14/h12,14H,1-9H2,(H,11,13)",pKa1,9.26,30.5,,,Uncertain,E17,,,"decanohydroxamic acid, 10-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,30.5?, +serjeant5255,NC(=O)NCCCCCCCCC(=O)NO,"InChI=1S/C10H21N3O3/c11-10(15)12-8-6-4-2-1-3-5-7-9(14)13-16/h16H,1-8H2,(H,13,14)(H3,11,12,15)",pKa1,9.49,20.5,,,Uncertain,E17,,,"Nonanohydroxamic acid, 9-ureido-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20.5?, +serjeant5256,CCCCOP(=O)(CC(=O)O)OCCCC,"InChI=1S/C10H21O5P/c1-3-5-7-14-16(13,9-10(11)12)15-8-6-4-2/h3-9H2,1-2H3,(H,11,12)",pKa1,3.58,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,"acetic acid, 2-dibutoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5257,OCCN(CCO)CCN(CCO)CCO,"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2",pKaH2,4.37,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,,AH,, +serjeant5257,OCCN(CCO)CCN(CCO)CCO,"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2",pKaH1,8.38,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,,AH,, +serjeant5257,OCCN(CCO)CCN(CCO)CCO,"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2",pKaH2,4.45,25,I=0.5(KNO3),E3bg,Approximate,P17,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,,AH,, +serjeant5257,OCCN(CCO)CCN(CCO)CCO,"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2",pKaH1,8.45,25,I=0.5(KNO3),E3bg,Approximate,P17,,,"3,6-Diazaoctane-1,8-diol, 3,6-bis(2-hydroxyethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,"(2,2',2"",2""'-Ethylenedinitrilo)tetraethanol",serjeant,,AH,, +serjeant5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)",pKa1,2.1,,"Average of values at 25, 37, 50 deg",E3bg,Very uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)",pKa2,3.27,,Extrapolated from values at I=0.1-1.0(N(CH3)4Br),E3bg,Uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)",pKa3,7.93,,Extrapolated from values at I=0.1-1.0(N(CH3)4Br),E3bg,Uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5258,O=P(O)(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24O6P2/c11-17(12,13)9-7-5-3-1-2-4-6-8-10-18(14,15)16/h1-10H2,(H2,11,12,13)(H2,14,15,16)",pKa4,8.94,,Extrapolated from values at I=0.1-1.0(N(CH3)4Br),E3bg,Uncertain,I6,,,"Decane-1,10-diphosphonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5259,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl,"InChI=1S/C10H6Cl2O8S2/c11-7-4(21(15,16)17)1-3-2-5(22(18,19)20)8(12)10(14)6(3)9(7)13/h1-2,13-14H,(H,15,16,17)(H,18,19,20)",pKa3,3.12,20,"C=0.00005, mixed constant",O5,Uncertain,B34,,,"2,7-Naphthalenedisulfonic acid, 3,6-dichloro-4,5-dihydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5260,O=C1NC(=S)SC1=Cc1ccccc1,"InChI=1S/C10H7NOS2/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)",pKa1,7.58,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-benzylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5261,O=C1C(=NO)C=C(S(=O)(=O)O)c2ccccc21,"InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,13H,(H,14,15,16)",pKa2,6.5,25,,E3bg,,M28,,,"1-Naphthalenesulfonic acid, 3,4-dihydro-3-hydroxyimino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5262,O=Nc1ccc2c(S(=O)(=O)O)cccc2c1O,"InChI=1S/C10H7NO5S/c12-10-7-2-1-3-9(17(14,15)16)6(7)4-5-8(10)11-13/h1-5,12H,(H,14,15,16)",pKa1,7.32,25,I=0.007-1.9,"E3bg, R4",Approximate,M35,,,"1-Naphthalenesulfonic acid, 5-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5263,O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O,"InChI=1S/C10H7NO5S/c12-10-7(11-13)5-4-6-2-1-3-8(9(6)10)17(14,15)16/h1-5,12H,(H,14,15,16)",pKa2,3.19,25,I=0.1,E,,M36,,,"1-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5263,O=Nc1ccc2cccc(S(=O)(=O)O)c2c1O,"InChI=1S/C10H7NO5S/c12-10-7(11-13)5-4-6-2-1-3-8(9(6)10)17(14,15)16/h1-5,12H,(H,14,15,16)",pKa2,7.74,25,I=0.1,E,,M36,,,"1-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5264,O=Nc1ccc2cc(S(=O)(=O)O)ccc2c1O,"InChI=1S/C10H7NO5S/c12-10-8-3-2-7(17(14,15)16)5-6(8)1-4-9(10)11-13/h1-5,12H,(H,14,15,16)",pKa2,7.02,25,I=0.1(KCl),E,,M38,,,"2-Naphthalenesulfonic acid, 5-hydroxy-6-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5265,O=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12,"InChI=1S/C10H7NO5S/c12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13/h1-5,12H,(H,14,15,16)",pKa1,7.6,25,I=0.007-0.5,"E3bg, R4",Approximate,M35,,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5266,O=Nc1c(O)ccc2ccc(S(=O)(=O)O)cc12,"InChI=1S/C10H7NO5S/c12-9-4-2-6-1-3-7(17(14,15)16)5-8(6)10(9)11-13/h1-5,12H,(H,14,15,16)",pKa2,7.31,25,I=0.1 (KCl),E,,M38,,,"2-Naphthalenesulfonic acid, 7-hydroxy-8-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5267,O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O,"InChI=1S/C10H7NO5S/c12-10-8-5-7(17(14,15)16)3-1-6(8)2-4-9(10)11-13/h1-5,12H,(H,14,15,16)",pKa2,7.22,25,I=0.01,E3bg,Approximate,M37,,,"2-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5267,O=Nc1ccc2ccc(S(=O)(=O)O)cc2c1O,"InChI=1S/C10H7NO5S/c12-10-8-5-7(17(14,15)16)3-1-6(8)2-4-9(10)11-13/h1-5,12H,(H,14,15,16)",pKa2,6.97,25,"I=0.1, concentration constant",E3bg,Approximate,M37,,,"2-Naphthalenesulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5268,O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O,"InChI=1S/C10H7NO8S2/c12-10-6(11-13)4-8(21(17,18)19)5-2-1-3-7(9(5)10)20(14,15)16/h1-4,12H,(H,14,15,16)(H,17,18,19)",pKa3,7.32,25,I=0.1,E,,M36,,,"1,5-Naphthalenedisulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5268,O=Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O,"InChI=1S/C10H7NO8S2/c12-10-6(11-13)4-8(21(17,18)19)5-2-1-3-7(9(5)10)20(14,15)16/h1-4,12H,(H,14,15,16)(H,17,18,19)",pKa3,6.66,25,I=0.1,E,,M36,,,"1,5-Naphthalenedisulfonic acid, 8-hydroxy-7-nitroso-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5269,O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO,"InChI=1S/C10H7NO8S2/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13/h1-4,13H,(H,14,15,16)(H,17,18,19)",pKa3,7.51,25,C=0.0045,E3bg,Approximate,M27,,,"2,7-Naphthalenedisulfonic acid, 3,4-dihydro-4-hydroxyimino-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5269,O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO,"InChI=1S/C10H7NO8S2/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13/h1-4,13H,(H,14,15,16)(H,17,18,19)",pKa3,7.51,25,C=0.0045,O5,,M28,,,"2,7-Naphthalenedisulfonic acid, 3,4-dihydro-4-hydroxyimino-3-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5270,O=c1[nH]c(=S)[nH]c(O)c1-c1ccccc1,"InChI=1S/C10H8N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5H,(H3,11,12,13,14,15)",pKa1,3.9,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-phenyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5271,O=c1[nH]c(=[Se])[nH]c(O)c1-c1ccccc1,"InChI=1S/C10H8N2O2Se/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h1-5H,(H3,11,12,13,14,15)",pKa1,4.01,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4(1H)-one, 2,3-dihydro-6-hydroxy-5-phenyl-2-selenoxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5272,CC1=NOC(=O)C1=NNc1ccccc1Cl,"InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5,12H,1H3",pKa1,6.5,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4-(2-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5273,CC1=NOC(=O)C1=NNc1cccc(Cl)c1,"InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-4-2-3-7(11)5-8/h2-5,12H,1H3",pKa1,6.6,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4-(3-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5274,CC1=NOC(=O)C1=NNc1ccc(Cl)cc1,"InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-4-2-7(11)3-5-8/h2-5,12H,1H3",pKa1,6.6,20,C=0.000002,O5,Uncertain,L16,,,"isoxazol-5-one, 4-(4-chlorophenyl)hydrazono-4,5-dihydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5275,Cc1ccc(O)c(N=Nc2nccs2)c1,"InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3",pKa1,8.95,25,Mixed constant,E3bg,Uncertain,N30,,,"phenol, 4-methyl-2-(2-thiazolylazo)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25+0.5, +serjeant5276,O=S(=O)(Nc1ncccn1)c1ccccc1,"InChI=1S/C10H9N3O2S/c14-16(15,9-5-2-1-3-6-9)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)",pK(SO2NH),5.91,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, N-(2-pyrimidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5277,COc1ccc(N=Nc2nccs2)c(O)c1,"InChI=1S/C10H9N3O2S/c1-15-7-2-3-8(9(14)6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3",pKa1,0.98,not_stated,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,C56,,,"phenol, 5-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,TAMR,serjeant,,A,,HClO4 +serjeant5277,COc1ccc(N=Nc2nccs2)c(O)c1,"InChI=1S/C10H9N3O2S/c1-15-7-2-3-8(9(14)6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3",pKa2(OH),7.08,,"I=0.1(NaClO4), mixed constant",O5,Uncertain,S95,Value in mixed solvent is also given,,"phenol, 5-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,TAMR,serjeant,,A,, +serjeant5278,COc1ccc(O)c(N=Nc2nccs2)c1,"InChI=1S/C10H9N3O2S/c1-15-7-2-3-9(14)8(6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3",pKa1,-0.3,not_stated,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,C56,,,"phenol, 4-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant5278,COc1ccc(O)c(N=Nc2nccs2)c1,"InChI=1S/C10H9N3O2S/c1-15-7-2-3-9(14)8(6-7)12-13-10-11-4-5-16-10/h2-6,14H,1H3",pKa2(OH),8.12,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,S95,Value in mixed solvent is also given,,"phenol, 4-methoxy-2-(2-thiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5279,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,"InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)",pKa2,4.63,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5279,Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1,"InChI=1S/C10H9NO4S/c1-6-2-3-7-9(16(13,14)15)5-4-8(12)10(7)11-6/h2-5,12H,1H3,(H,13,14,15)",pKa3,8.72,25,"C=0.002, I=0.5",E3bg,Approximate,T57,Thermodynamic quantities are also given,,"5-Quinolinesulfonic acid, 8-hydroxy-2-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5280,Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,"InChI=1S/C10H9NO7S2/c11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKa3,2.49,25,"C=0.02, I=0.1(NaClO4), mixed constant",E3bg,Approximate,B11,,,"2,7-Naphthalenedisulfonic acid, 3-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5280,Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,"InChI=1S/C10H9NO7S2/c11-8-4-7-5(2-10(8)20(16,17)18)1-6(3-9(7)12)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)",pKa4,8.54,25,"C=0.02, I=0.1(NaClO4), mixed constant",E3bg,Uncertain,B11,,,"2,7-Naphthalenedisulfonic acid, 3-amino-5-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant5281,CC(=O)C(Cl)C(=O)Nc1ccccc1,"InChI=1S/C10H10ClNO2/c1-7(13)9(11)10(14)12-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,14)",pKa1,8.4,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-chloro-3-oxo-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,v/v ethanol +serjeant5282,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",pKa1(SO2NH),6.35,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N-(2-pyrimidinyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Sulfadiazin,serjeant,,A,, +serjeant5285,O=C(O)CN(CC(=O)O)CC(=O)c1cccs1,"InChI=1S/C10H11NO5S/c12-7(8-2-1-3-17-8)4-11(5-9(13)14)6-10(15)16/h1-3H,4-6H2,(H,13,14)(H,15,16)",pKaH1,1.95,25,I=0.1(KNO3),E3bg,Uncertain,A64,,,"3-Azapentanedioic acid, 3-(2-thenoylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thenoylmethyl)",serjeant,,AH,, +serjeant5285,O=C(O)CN(CC(=O)O)CC(=O)c1cccs1,"InChI=1S/C10H11NO5S/c12-7(8-2-1-3-17-8)4-11(5-9(13)14)6-10(15)16/h1-3H,4-6H2,(H,13,14)(H,15,16)",pKa1,7.46,25,I=0.1(KNO3),E3bg,Approximate,A64,,,"3-Azapentanedioic acid, 3-(2-thenoylmethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-thenoylmethyl)",serjeant,,A,25 (assumed), +serjeant5286,Cn1c(Cl)cc2c(c1=O)CCCC2,"InChI=1S/C10H12ClNO/c1-12-9(11)6-7-4-2-3-5-8(7)10(12)13/h6H,2-5H2,1H3",pK(NH),-0.97,20,C=0.00005,O5,Uncertain,S74,,,"isoquinolin-1(2H)-one, 3-chloro-5,6,7,8-tetrahydro-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5287,O=c1[nH]c(=S)[nH]c(O)c1C1=CCCCC1,"InChI=1S/C10H12N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h4H,1-3,5H2,(H3,11,12,13,14,15)",pKa1,7.11,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 5-(1-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5287,O=c1[nH]c(=S)[nH]c(O)c1C1=CCCCC1,"InChI=1S/C10H12N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h4H,1-3,5H2,(H3,11,12,13,14,15)",pKa2,>13,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidin-4(1H)-one, 5-(1-cyclohexenyl)-2,3-dihydro-6-hydroxy-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5289,Cc1cc2sc(C)cc2c(C)[nH+]1.[Cl-],"InChI=1S/C10H11NS.ClH/c1-6-4-10-9(8(3)11-6)5-7(2)12-10;/h4-5H,1-3H3;1H",pKa1,6.77,20,,E3bg,Uncertain,D51,,,"thieno[3,2-c]pyridinium chloride, 2,4,6-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5290,C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)",pKa1,7.72,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5291,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,6.66,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Inosine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5293,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]c1=S,"InChI=1S/C10H14N2O3S2/c1-5-3-12(10(17)11-9(5)16)8-2-6(14)7(4-13)15-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,16,17)/t6-,7+,8+/m0/s1",pKa1,7.7,,Conditions not stated,O5,Uncertain,F1,,,"thymidine, 2,4-dithio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5294,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]c1=O,"InChI=1S/C10H14N2O4S/c1-5-3-12(10(17)11-9(5)15)8-2-6(14)7(4-13)16-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,17)/t6-,7+,8+/m0/s1",pKa1,8.7,,Conditions not stated,O5,Uncertain,F1,,,"thymidine, 2-thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant5295,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=S,"InChI=1S/C10H14N2O4S2/c1-4-2-12(10(18)11-8(4)17)9-7(15)6(14)5(3-13)16-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,17,18)/t5-,6-,7-,9-/m1/s1",pKa1,7.7,,Conditions not stated,O5,Uncertain,F1,,,"uridine, 5-methyl-2,4-dithio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.95,0.4,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.93,0.4,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.8,12,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.88,12,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.65,25,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.83,25,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa1,3.49,40,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5298,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa2,5.78,40,"Extrapolated to C=0, I=0.1(KNO3)",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-3'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5301,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa3,6.66,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Guanosine-5'-(dihydrogen phosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5302,O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,"InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,7.18,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Inosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,4.2,0.4,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.51,0.4,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,4.09,12,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.48,12,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,3.93,25,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.44,25,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,3.73,40,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.41,40,"I=0.1(KNO3), extrapolated to C=0",E3bg,Approximate,K24,Thermodynamic quantities are derived from the results,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,3.99,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,6.35,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa3,4.1,20,I=0.1(NaClO4),E3bg,Approximate,S24,,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,7.2,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5304,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,7.24,37,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ADP,serjeant,,A,, +serjeant5305,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa4,7.19,25,"Metallic cations replaced by tetrapropylammonium ion +Thermodynamic quantitites are given",E3bg,Approximate,P6,,,Guanosine-5'-(trihydrogen diphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5306,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,7.68,25,Metallic cations replaced by tetrapropylammoniur ion,E3bg,Approximate,P61,Thermodynamic quantities are given,,Inosine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,ITP,serjeant,,A,, +serjeant5306,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa6,9.5,25,C=0.0004,O5,Uncertain,S71,,,Inosine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,ITP,serjeant,,A,, +serjeant5306,O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa6,9,25,"I=0.1(NaClO4) +Formation of sodium complexes is said to occur with NaClO4",O5,Uncertain,S71,,,Inosine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,ITP,serjeant,,A,25 (assumed), +serjeant5307,Cc1cc(O)ccc1[N+](C)(C)C.[I-],"InChI=1S/C10H15NO.HI/c1-8-7-9(12)5-6-10(8)11(2,3)4;/h5-7H,1-4H3;1H",pKa1,8.34,25,I=0.01,E3ag,Uncertain,O2,,,"phenol, 3-methyl-4-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25+1, +serjeant5308,Cc1ccc(O)cc1[N+](C)(C)C.[I-],"InChI=1S/C10H15NO.HI/c1-8-5-6-9(12)7-10(8)11(2,3)4;/h5-7H,1-4H3;1H",pKa1,8.26,25,I=0.01,E3ag,Uncertain,O2,,,"phenol, 4-methyl-3-trimethylammonio-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25+1, +serjeant5309,C[N+](C)(C)Cc1ccccc1O.[I-],"InChI=1S/C10H15NO.HI/c1-11(2,3)8-9-6-4-5-7-10(9)12;/h4-7H,8H2,1-3H3;1H",pKa1,8.74,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-(N,N,N-trimethylammonio)methyl-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant5310,C[N+](C)(C)Cc1cccc(O)c1.[I-],"InChI=1S/C10H15NO.HI/c1-11(2,3)8-9-5-4-6-10(12)7-9;/h4-7H,8H2,1-3H3;1H",pKa1,8.89,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-(N,N,N-trimethylammonio)methyl-, iodide-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant5311,C[N+](C)(C)Cc1ccc(O)cc1.[I-],"InChI=1S/C10H15NO.HI/c1-11(2,3)8-9-4-6-10(12)7-5-9;/h4-7H,8H2,1-3H3;1H",pKa1,8.75,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-(N,N,N-trimethylammonio)methyl-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5312,C[N+](C)(C)c1cccc(O)c1O.[I-],"InChI=1S/C9H13NO2.HI/c1-10(2,3)7-5-4-6-8(11)9(7)12;/h4-6H,1-3H3,(H-,11,12);1H",pKa1,8.1,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"1,2-Benzenediol, 3-(N,N,N-trimethylammonio)-, iodide-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5313,CCCCC1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C10H16N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",pKa1,7.37,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-butyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5313,CCCCC1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C10H16N2O2S/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",pKa2,12.07,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-butyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,3.93,30,I=0.1((C2H5)4NBr),E3bg,Approximate,O27,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.97,30,I=0.1((C2H5)4NBr),E3bg,Approximate,O27,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.27,0.4,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.56,0.4,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.14,12,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.54,12,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.06,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.53,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,3.87,40,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.52,40,"I=0.1(KNO3), mixed constants",E3bg,Approximate,K23,Thermodynamic quantities are derived from the results,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa4,4.05,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,6.5,20,I=0.1 (KCl),E3bg,Approximate,S37,,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,7.68,25,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5314,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,7.73,37,Metallic cations replaced by tetrapropylammonium ion,E3bg,Approximate,"P61, P62",Thermodynamic quantities are also given,,Adenosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,ATP,serjeant,,A,, +serjeant5315,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa5,7.65,25,Metallic cations repalced by tetrapropylammonium ion,E3bg,Approximate,P61,Thermodynamic quantities are also given,,Guanosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5315,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa6,10.1,25,C=0.0004,O5,Uncertain,S71,,,Guanosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5315,Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",pKa6,9.5,25,"I=0.1(NaClO4) +Formation, of sodium complexes is said to occur with NaClO4",O5,Uncertain,S71,,,Guanosine-5'-(tetrahydrogen triphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant5316,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,"InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",pKa1,10.7,25,C=0.0004,O5,Uncertain,S71,,,Thymidine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,TTP,serjeant,,A,, +serjeant5316,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,"InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",pKa1,10.1,25,"I=0.1(NaClO4) +Formation, of sodium complexes is said to occur with NaClO4",O5,Uncertain,S71,,,Thymidine-5'-(tetrahydrogen triphosphate),['manual_inconsistent'],1,TTP,serjeant,,A,25 (assumed), +serjeant5317,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa5,4.09,20,I=0.1(KCl),E3bg,Approximate,S37,,,Adenosine-5'-(pentahydrogen tetraphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5317,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,"InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",pKa6,6.79,20,I=0.1(KCl),E3bg,Approximate,S37,,,Adenosine-5'-(pentahydrogen tetraphosphate),"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5319,CC[N+](C)(CC)CCC(=NO)C(C)=O.[I-],"InChI=1S/C10H20N2O2.HI/c1-5-12(4,6-2)8-7-10(11-14)9(3)13;/h5-8H2,1-4H3;1H",pKa1,8.6,30,"C=0.01, I=0.1(KCl), mixed constant",E3bg,Approximate,E18,,,"N,N-Diethyl-N-methyl 3-hydroxyimino-4-oxopentylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"2-Pentanone, 5-N,N,N-diethylmethylammonio-3-hydroxyimino-, iodide",serjeant,,A,, +serjeant5321,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKa1,8,not_stated,C=0.02,E3bg,Uncertain,C38,,,"decylphosphonic acid, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5321,NCCCCCCCCCCP(=O)(O)O,"InChI=1S/C10H24NO3P/c11-9-7-5-3-1-2-4-6-8-10-15(12,13)14/h1-11H2,(H2,12,13,14)",pKa2,11.25,not_stated,C=0.02,E3bg,Uncertain,C38,,,"decylphosphonic acid, 10-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,"InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)",pK(POH),5.16,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,"InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)",pK(POH),6.45,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,"InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)",pK(NH+),10.67,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5322,CC(C)(NCCOCCNC(C)(C)P(=O)(O)O)P(=O)(O)O,"InChI=1S/C10H26N2O7P2/c1-9(2,20(13,14)15)11-5-7-19-8-6-12-10(3,4)21(16,17)18/h11-12H,5-8H2,1-4H3,(H2,13,14,15)(H2,16,17,18)",pK(NH+),11.61,25,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,D70,,,"6-Oxa-3,9-diazaundecane-2,10-diphosphonic acid, 2,10-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5324,CCOP(=O)(NS(=O)(=O)c1ccccc1)OCC,"InChI=1S/C10H16NO5PS/c1-3-15-17(12,16-4-2)11-18(13,14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,11,12)",pKa1,2.08,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"diethylphosphoramidate, N-phenylsulfonyl-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant5327,O=C(O)c1ccc2cccccc1-2,"InChI=1S/C11H8O2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,(H,12,13)",pKa1,5.5,25,C<0.00017,E3c & O5,Uncertain,L64,,,1-Azulenecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5328,O=Cc1ccc(O)c2ccccc12,"InChI=1S/C11H8O2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-7,13H",pKa1,6.53,25,,O5,Approximate,C79,,,"1-Naphthocarbaldehyde, 4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.597,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.64,25,,O5,Uncertain,C79,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.73,25,,O5,Uncertain,W12,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,4.27,25,,O5,Uncertain,W12,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.7,,,O5,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,10-12,,First excited singlet state,FLU/O5,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.8,,Lowest triplet state,Flash photolysis,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,4.6,,Lowest triplet state,Phosphorescence,Uncertain,J2,,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.542,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.55,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.628,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.662,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5329,O=C(O)c1cccc2ccccc12,"InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)",pKa1,3.673,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,1-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.141,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.21,25,,O5,Uncertain,W12,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.68,25,,O5,Uncertain,W12,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.2,,,O5,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,10-12,,First excited singlet state,FLU/O5,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4,,Lowest triplet state,Flash photolysis,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.2,,Lowest triplet state,Phosphorescence,Uncertain,J2,,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.196,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,1.166,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.149,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.098,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5330,O=C(O)c1ccc2ccccc2c1,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",pKa1,4.056,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,2-Naphthoic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5331,CC(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C11H8O3/c1-6(12)9-10(13)7-4-2-3-5-8(7)11(9)14/h2-5,9H,1H3",pKa1,2.9,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-acetyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2,1% ethanol +serjeant5332,O=C(O)c1cc(O)cc2ccccc12,"InChI=1S/C11H8O3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H,(H,13,14)",pKa1,3.69,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5332,O=C(O)c1cc(O)cc2ccccc12,"InChI=1S/C11H8O3/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6,12H,(H,13,14)",pKa2,9.78,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5333,O=C(O)c1cc2ccccc2cc1O,"InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)",pKa1,2.79,25,C=0.0001,O5,Approximate,M31,, Other values in G58,"2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5333,O=C(O)c1cc2ccccc2cc1O,"InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)",pKa2,12.84,25,C=0.0001,O5,Approximate,M31,, Other values in G58,"2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5333,O=C(O)c1cc2ccccc2cc1O,"InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)",pKa1,2.71,25,C=0.0001 to 0.0008,L1,Approximate,"L1, B123",, Other values in G58,"2-Naphthoic acid, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5334,O=C(O)c1cc(O)c2ccccc2c1,"InChI=1S/C11H8O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H,(H,13,14)",pKa1,4.25,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5334,O=C(O)c1cc(O)c2ccccc2c1,"InChI=1S/C11H8O3/c12-10-6-8(11(13)14)5-7-3-1-2-4-9(7)10/h1-6,12H,(H,13,14)",pKa2,9.59,25,C=0.001,E3bg,Approximate,B155,,,"2-Naphthoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5335,CC(=O)c1c(O)c2ccccc2oc1=O,"InChI=1S/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3",pKa1,4.26,25,"I=0.15, mixed constant",,,A1a,,,"2H-Benzopyran-2-one, 3-acetyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5336,COc1ccc(-c2c(O)c(=O)c2=O)cc1,"InChI=1S/C11H8O4/c1-15-7-4-2-6(3-5-7)8-9(12)11(14)10(8)13/h2-5,12H,1H3",pKa1,2.05,20,,E3bg,Uncertain,B126,,,"cyclobutenedione, 3-hydroxy-4-(p-methoxyphenyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5338,Cc1ccc(O)c2ccccc12,"InChI=1S/C11H10O/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7,12H,1H3",pKa1,9.64,25,,O5,Approximate,C79,,,"1-Naphthol, 4-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5339,C#CC#CC=C=CC(O)CCC(=O)O,"InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,5,7,10,12H,8-9H2,(H,13,14)",pKa1,4.8,,Conditions not stated,O5(?),Uncertain,B169a,,,"undeca-5,6-diene-8,10-diynoic acid, 4-hydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Nemotinic acid,serjeant,,A,, +serjeant5340,C#CC#CC#CCC(O)CCC(=O)O,"InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,10,12H,7-9H2,(H,13,14)",pKa1,4.75,,(-) Conditions not stated,O5(?),Uncertain,B169b,,,"undeca-6,8,10-triynoic acid, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Isonemotinic acid,serjeant,,A,, +serjeant5341a,C1(=CC=CC=C1)[C@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11+/m0/s1",pKa1,3.48,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5341a,C1(=CC=CC=C1)[C@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11+/m0/s1",pKa2,6.08,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5341b,C1(=CC=CC=C1)[C@@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11-/m0/s1",pKa1,3.72,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5341b,C1(=CC=CC=C1)[C@@]1([C@@H](C1)C(=O)O)C(=O)O,"InChI=1S/C11H10O4/c12-9(13)8-6-11(8,10(14)15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)/t8-,11-/m0/s1",pKa2,5.14,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5342,CCc1oc2cccc(O)c2c1C,"InChI=1S/C11H12O2/c1-3-9-7(2)11-8(12)5-4-6-10(11)13-9/h4-6,12H,3H2,1-2H3",pKa1,9.89,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 2-ethyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5343,CCc1ccc(O)c2cc(C)oc12,"InChI=1S/C11H12O2/c1-3-8-4-5-10(12)9-6-7(2)13-11(8)9/h4-6,12H,3H2,1-2H3",pKa1,9.61,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 7-ethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5344,Cc1oc2c(O)ccc(C)c2c1C,"InChI=1S/C11H12O2/c1-6-4-5-9(12)11-10(6)7(2)8(3)13-11/h4-5,12H,1-3H3",pKa1,9.37,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-7-ol, 2,3,4-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5345,Cc1cc(O)c2oc(C)c(C)c2c1,"InChI=1S/C11H12O2/c1-6-4-9-7(2)8(3)13-11(9)10(12)5-6/h4-5,12H,1-3H3",pKa1,9.11,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-7-ol, 2,3,5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5346,O=C(O)c1ccc(C2CCC2)cc1,"InChI=1S/C11H12O2/c12-11(13)10-6-4-9(5-7-10)8-2-1-3-8/h4-8H,1-3H2,(H,12,13)",pKa1,4.35,20,Mixed constant,O5,Uncertain,"S62,S61",,,"benzoic acid, 4-cyclobutyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5347,CC(=O)C(C)C(=O)c1ccccc1,"InChI=1S/C11H12O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8H,1-2H3",pKa1,11.13,20,C=0.01,E3bg/O5,Approximate,R52,,,"1,3-Butanedione, 2-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5348,Cc1ccc(C2CC2C(=O)O)cc1,"InChI=1S/C11H12O2/c1-7-2-4-8(5-3-7)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)",pKa1,4.6,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5349,CC(=O)C(C(C)=O)c1ccccc1,"InChI=1S/C11H12O2/c1-8(12)11(9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3",pKa1,9.32,20,C=0.01,E3bg/O5,Approximate,R52,,,"2,4-Pentanedione, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5350,CCCC(=O)c1ccccc1C(=O)O,"InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)",pKa1,4.55,25,"I=0.5 +Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion",E3bg,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5350,CCCC(=O)c1ccccc1C(=O)O,"InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)",pKa1,4.61,25,"I=0.5 +Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion",O5,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5350,CCCC(=O)c1ccccc1C(=O)O,"InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)",pKa1,4.23,25,I=0.5,O5,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5350,CCCC(=O)c1ccccc1C(=O)O,"InChI=1S/C11H12O3/c1-2-5-10(12)8-6-3-4-7-9(8)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)",pKa1,4.41,25,"I=0.5 +Intramolecular enolization occurs; said to be catalyzed by the carboxylate anion",KIN,Uncertain,H18,,,"benzoic acid, 2-butyryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5351,COc1ccc(C2CC2C(=O)O)cc1,"InChI=1S/C11H12O3/c1-14-8-4-2-7(3-5-8)9-6-10(9)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)",pKa1,4.62,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5352,CCOC(=O)CC(=O)c1ccccc1,"InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3",pKa1,10.53,20,,O5,Approximate,E26,,,Ethyl 3-oxo-3-phenylpropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5353,Cc1ccc(C)c(C=CC(=O)O)c1O,"InChI=1S/C11H12O3/c1-7-3-4-8(2)11(14)9(7)5-6-10(12)13/h3-6,14H,1-2H3,(H,12,13)",pKa1,3.84,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H37,,,"propenoic acid, 3-(2-hydroxy-3,6-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5354,Cc1cc(C)c(C=CC(=O)O)c(O)c1,"InChI=1S/C11H12O3/c1-7-5-8(2)9(10(12)6-7)3-4-11(13)14/h3-6,12H,1-2H3,(H,13,14)",pKa1,3.93,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(2-hydroxy-4,6-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5355,CC(CC(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-11(10(14)15,7-9(12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)(H,14,15)",pKa1,3.58,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5355,CC(CC(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-11(10(14)15,7-9(12)13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13)(H,14,15)",pKa2,6.38,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5356,O=C(O)CC(CC(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)",pKa1,4.28,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5356,O=C(O)CC(CC(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)",pKa2,5.34,25,"C=0.00125, mixed constant","E3bg, R3c",Approximate,B146,,,"pentanedioic acid, 3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)",pKa2,7.12,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)",pKa2,7.16,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)",pKa1,1.9,25,"I=0.1, mixed constants",E3bg,Uncertain,M77,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5357,CCC(C(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C11H12O4/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,13)(H,14,15)",pKa2,7.12,25,"I=0.1, mixed constants",E3bg,Approximate,M77,,,"propanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,25 (assumed), +serjeant5358b,COC1=C(C=CC=C1OC)/C=C/C(=O)O,"InChI=1S/C11H12O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-7H,1-2H3,(H,12,13)/b7-6+",pKa1,4.37,25,"C=0.00001-0.0001, extrapolated to zero concentration",O5,Approximate,H54,,,"propenoic acid, 3-(2,3-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, +serjeant5359b,COC1=C(C=CC(=C1)OC)/C=C/C(=O)O,"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+",pKa1,4.8,25,"C=0.00001-0.0001, extrapolated to zero concentration",O5,Approximate,H54,,,"propenoic acid, 3-(2,4-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, +serjeant5360b,COC=1C=C(C=CC1OC)/C=C/C(=O)O,"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+",pKa1,4.53,25,"C=0.00001-0.0001, extrapolated to zero concentration",O5,Approximate,H54,,,"propenoic acid, 3-(3,4-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, +serjeant5361b,COC=1C=C(C=C(C1)OC)/C=C/C(=O)O,"InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b4-3+",pKa1,4.36,25,"C=0.00001-0.0001, extrapolated to zero concentration. Compound of low solubility",O5,Uncertain,H54,,,"propenoic acid, 3-(3,5-dimethoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.2, +serjeant5362,CCOC(=O)c1cc(=O)c(O)c(C(=O)OCC)o1,"InChI=1S/C11H12O7/c1-3-16-10(14)7-5-6(12)8(13)9(18-7)11(15)17-4-2/h5,13H,3-4H2,1-2H3",pKa1,4.85,25,Mixed constant,E3bg,Uncertain,E9,,,"Diethyl 3-hydroxy-4-oxo-4H-pyran-2,6-dicarboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,room temp, +serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.204,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.265,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,6.23,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.165,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.144,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5363,CC(C)(C)c1cccc(C(=O)O)c1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.12,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 3-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.382,25,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.46,15,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.433,20,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.356,30,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.32,35,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5364,CC(C)(C)c1ccc(C(=O)O)cc1,"InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)",pKa1,4.287,40,C=0.0013,O5,Reliable,W37,Thermodynamic quantities are derived from the results,,"benzoic acid, 4-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.416,25,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.312,15,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.365,20,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.452,30,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.488,35,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5365,Cc1cc(C)c(C)c(C(=O)O)c1C,"InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)",pKa1,3.503,40,,O5,Approximate,W38,Thermodynamic quantities are derived from the results,,"benzoic acid, 2,3,5,6-tetramethyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5366,CC(CCC(=O)O)c1ccccc1,"InChI=1S/C11H14O2/c1-9(7-8-11(12)13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)",pKa1,4.7,25,,E3bg,Uncertain,C57,,,"pentanoic acid, 4-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5367,O=C(O)CCCCc1ccccc1,"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",pKa1,4.88,20,"C=0.001, mixed constant",E3bg,Approximate,R55,,,"pentanoic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5368,CC(C)c1ccc(C(O)C(=O)O)cc1,"InChI=1S/C11H14O3/c1-7(2)8-3-5-9(6-4-8)10(12)11(13)14/h3-7,10,12H,1-2H3,(H,13,14)",pKa1,3.64,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-hydroxy-2-(4-isopropylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5369,CN(C)Cc1c[nH]c2ccccc12,"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",pK(NH),16,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"indole, 3-dimethylaminomethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Gramine,serjeant,,other,,KOH +serjeant5370,CCCCc1ccc(O)c(C)c1,"InChI=1S/C11H16O/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8,12H,3-5H2,1-2H3",pKa1,10.69,20,Extrapolated value,,Uncertain,D30,,,"phenol, 4-butyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5371,Cc1ccc(O)c(C(C)(C)C)c1,"InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3",pKa1,11.72,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-tert-butyl-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5372,Cc1cccc(C(C)(C)C)c1O,"InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3",pKa1,10.96,20,,O5,Approximate,D30,,,"phenol, 2-tert-butyl-6-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5373,Cc1cc(C(C)(C)C)ccc1O,"InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3",pKa1,10.59,20,,O5,Approximate,D30,,,"phenol, 4-tert-butyl-2-methyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5374,Cc1cc(C)c(C(C)C)cc1O,"InChI=1S/C11H16O/c1-7(2)10-6-11(12)9(4)5-8(10)3/h5-7,12H,1-4H3",pKa1,10.76,20,2% ethanol,O5,Approximate,D29,,,"phenol, 5-isopropyl-2,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5375,Cc1cc(C)c(O)c(C(C)C)c1,"InChI=1S/C11H16O/c1-7(2)10-6-8(3)5-9(4)11(10)12/h5-7,12H,1-4H3",pKa1,11.18,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-isopropyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5376,Cc1cc(C(C)C)cc(C)c1O,"InChI=1S/C11H16O/c1-7(2)10-5-8(3)11(12)9(4)6-10/h5-7,12H,1-4H3",pKa1,10.9,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-isopropyl-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5377,Cc1cc(O)c(C(C)C)cc1C,"InChI=1S/C11H16O/c1-7(2)10-5-8(3)9(4)6-11(10)12/h5-7,12H,1-4H3",pKa1,10.79,20,,O5,Approximate,D31,,,"phenol, 2-isopropyl-4,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5378,CCc1cc(C(C)C)ccc1O,"InChI=1S/C11H16O/c1-4-9-7-10(8(2)3)5-6-11(9)12/h5-8,12H,4H2,1-3H3",pKa1,10.77,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl 4-isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,2% ethanol +serjeant5379,CCc1ccc(C(C)C)cc1O,"InChI=1S/C11H16O/c1-4-9-5-6-10(8(2)3)7-11(9)12/h5-8,12H,4H2,1-3H3",pKa1,10.61,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl 5-isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,2% ethanol +serjeant5380,CCc1ccc(O)c(C(C)C)c1,"InChI=1S/C11H16O/c1-4-9-5-6-11(12)10(7-9)8(2)3/h5-8,12H,4H2,1-3H3",pKa1,10.82,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-ethyl 2-isopropyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,2% ethanol +serjeant5381,CC(C)(C)Cc1ccccc1O,"InChI=1S/C11H16O/c1-11(2,3)8-9-6-4-5-7-10(9)12/h4-7,12H,8H2,1-3H3",pKa1,10.69,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-neopentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5383,CCC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C11H20O2/c1-6-8(2)9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3",pKa1,11.77,25,"C=0.0001, I=0.01 (CH3)4NBr)",O5,Approximate,G64,,,"3,5-Heptanedione, 1,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5383,CCC(C)C(=O)CC(=O)C(C)(C)C,"InChI=1S/C11H20O2/c1-6-8(2)9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3",pKa1,11.57,20,"C=0.00002, I=0.1(NaClO4)",O5,Approximate,K49,,,"3,5-Heptanedione, 1,2,6,6-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5384,CCC(C)C(=O)CCC(C)CC=O,"InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3",pKaH1,9.48,25,"C=0.00005, 0.5-1% ethanol +Apparent pK for keto-enol mixture",O5,Approximate,C5,,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,,0.5-1% ethanol +serjeant5384,CCC(C)C(=O)CCC(C)CC=O,"InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3",pKaH(enol),8.88,25,Calculated using absorbance data,O5,Uncertain,C5,,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5384,CCC(C)C(=O)CCC(C)CC=O,"InChI=1S/C11H20O2/c1-4-10(3)11(13)6-5-9(2)7-8-12/h8-10H,4-7H2,1-3H3",pKaH(keto),9.36,25,Calculated using absorbance data,O5,Uncertain,C5,,,"1,6-Nonanedione, 3,7-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5385,CC(C)C(CC(=O)O)(CC(=O)O)C(C)C,"InChI=1S/C11H20O4/c1-7(2)11(8(3)4,5-9(12)13)6-10(14)15/h7-8H,5-6H2,1-4H3,(H,12,13)(H,14,15)",pKa1,3.63,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5385,CC(C)C(CC(=O)O)(CC(=O)O)C(C)C,"InChI=1S/C11H20O4/c1-7(2)11(8(3)4,5-9(12)13)6-10(14)15/h7-8H,5-6H2,1-4H3,(H,12,13)(H,14,15)",pKa2,7.68,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diisopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5386,CCCC(CCC)(CC(=O)O)CC(=O)O,"InChI=1S/C11H20O4/c1-3-5-11(6-4-2,7-9(12)13)8-10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,3.65,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5386,CCCC(CCC)(CC(=O)O)CC(=O)O,"InChI=1S/C11H20O4/c1-3-5-11(6-4-2,7-9(12)13)8-10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.48,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,1.89,25,I=0.1(KNO3),E3bg,Uncertain,P78,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.19,25,"I=0.1(KNO3), concentration constants is extrapolated value at C=0",E3bg,Approximate,P78,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,2.01,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.21,25,"C=0.001, I=0.1(NaClO4), mixed constants",E3bg,Approximate,O23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.36,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M77,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,2.16,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,7.7,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa1,2.64,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant5387,CCCCC(CCCC)(C(=O)O)C(=O)O,"InChI=1S/C11H20O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)",pKa2,8.23,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,G23,,,"propanedioic acid, dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant5388,N#Cc1cc(O)cc2ccccc12,"InChI=1S/C11H7NO/c12-7-9-6-10(13)5-8-3-1-2-4-11(8)9/h1-6,13H",pKa1,8.41,25,C=0.001,E3bg,Approximate,B155,,,"1-Naphthalenecarbonitrile, 3-hydroxy-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5389,N#Cc1ccc(O)c2ccccc12,"InChI=1S/C11H7NO/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-6,13H",pKa1,7.08,25,,O5,Approximate,C79,,,"1-Naphthalenecarbonitrile, 4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5390,O=C(O)c1ccc(Cl)c2ccccc12,"InChI=1S/C11H7ClO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)",pKa1,3.36,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5391,O=C(O)c1ccc(Br)c2ccccc12,"InChI=1S/C11H7BrO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)",pKa1,3.37,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5392,O=C(O)c1ccc(F)c2ccccc12,"InChI=1S/C11H7FO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)",pKa1,3.7,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5393,O=C(O)c1cc([N+](=O)[O-])cc2ccccc12,"InChI=1S/C11H7NO4/c13-11(14)10-6-8(12(15)16)5-7-3-1-2-4-9(7)10/h1-6H,(H,13,14)",pKa1,2.83,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5394,O=C(O)c1ccc([N+](=O)[O-])c2ccccc12,"InChI=1S/C11H7NO4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)",pKa1,2.8,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5395,O=c1[nH]c2cc3ccccc3cc2[nH]1,"InChI=1S/C11H8N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)",pKa1,11.62,20,C=0.0000125 in 0.01N buffer,O5,Approximate,B127,,,"1H-Naphtho[2,3-d]imidazol-2(3H)-one","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5396,Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C11H8N6O/c12-11-14-9-7(10(18)15-11)13-8(16-17-9)6-4-2-1-3-5-6/h1-5H,(H3,12,14,15,17,18)",pKaH1,1,20,"I=0.01, mixed constant",O5,Approximate,B139,,,"pyrimidino[5,4-e]1,2,4-triazin-5(1H)-one, 7-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5396,Nc1nc2[nH]nc(-c3ccccc3)nc-2c(=O)n1,"InChI=1S/C11H8N6O/c12-11-14-9-7(10(18)15-11)13-8(16-17-9)6-4-2-1-3-5-6/h1-5H,(H3,12,14,15,17,18)",pKa1,6.77,20,"I=0.01, mixed constant",O5,Approximate,B139,,,"pyrimidino[5,4-e]1,2,4-triazin-5(1H)-one, 7-amino-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5397,O=C(CC(=O)c1ccc[se]1)c1ccco1,"InChI=1S/C11H8O3Se/c12-8(10-3-1-5-14-10)7-9(13)11-4-2-6-15-11/h1-6H,7H2",pKa1,7.88,25,I=0.1(NaClO4),,,E7,,,"1,3-Propanedione, 1-(2-furyl)-3-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room temp, +serjeant5398,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,"InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)",pKaH1,3,,,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5398,O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O,"InChI=1S/C11H8N2O4/c14-10(15)7-8(11(16)17)13-9(12-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)(H,14,15)(H,16,17)",pKa1,7.68,,,O,,S13,,,"4,5-Imidazoledicarboxylic acid, 2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5399,S=c1[nH]c2cc3ccccc3cc2[nH]1,"InChI=1S/C11H8N2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h1-6H,(H2,12,13,14)",pKa1,9.84,20,C=0.0000125 in 0.01M buffer,O5,Approximate,B127,,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5400,Oc1ccccc1N=Nc1ccccn1,"InChI=1S/C11H9N3O/c15-10-6-2-1-5-9(10)13-14-11-7-3-4-8-12-11/h1-8,15H",pK(NH),1.85,20,Mixed constants,O5,Uncertain,A61,,,"phenol, 2-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,o-PAP,serjeant,,other,20+2, +serjeant5400,Oc1ccccc1N=Nc1ccccn1,"InChI=1S/C11H9N3O/c15-10-6-2-1-5-9(10)13-14-11-7-3-4-8-12-11/h1-8,15H",pK(OH),9.42,20,Mixed constants,E3bg,Uncertain,A61,,,"phenol, 2-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,o-PAP,serjeant,,other,20+2 (assumed), +serjeant5401,Oc1ccc(N=Nc2ccccn2)cc1,"InChI=1S/C11H9N3O/c15-10-6-4-9(5-7-10)13-14-11-3-1-2-8-12-11/h1-8,15H",pK(NH),2.47,20,Mixed constants,O5,Uncertain,A61,,,"phenol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAP,serjeant,,other,20+2, +serjeant5401,Oc1ccc(N=Nc2ccccn2)cc1,"InChI=1S/C11H9N3O/c15-10-6-4-9(5-7-10)13-14-11-3-1-2-8-12-11/h1-8,15H",pK(OH),8.29,20,Mixed constants,E3bg,Uncertain,A61,,,"phenol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAP,serjeant,,other,20+2 (assumed), +serjeant5402,O=C(c1ccccc1O)n1cccc1,"InChI=1S/C11H9NO2/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-8,13H",pKa1,8.59,25,Imidazole buffers,O5,Uncertain,M71,,,2-Hydroxyphenyl 1-pyrrolyl ketone,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5403,O=C(NO)c1cccc2ccccc12,"InChI=1S/C11H9NO2/c13-11(12-14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,14H,(H,12,13)",pKa1,7.7,20,C=0.001,E3d,Uncertain,W39,,,1-Naphthohydroxamic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5404,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKaH1,4.56,25,,E,,L11,,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5404,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKa1,8.2,25,,E,,L11,,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5404,CC(=O)c1ccc(O)c2ncccc12,"InChI=1S/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3",pKaH1,4.21,25,,O,,L11,,,"8-Quinolinol, 5-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,25 (assumed), +serjeant5406,Oc1ccc(N=Nc2cccnc2)c(O)c1,"InChI=1S/C11H9N3O2/c15-9-3-4-10(11(16)6-9)14-13-8-2-1-5-12-7-8/h1-7,15-16H",pKa3(ortho-OH),11.4,not_stated,Mixed constant,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(3-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,3-PAR,serjeant,,A,, +serjeant5408,O=C(NO)c1cc2ccccc2cc1O,"InChI=1S/C11H9NO3/c13-10-6-8-4-2-1-3-7(8)5-9(10)11(14)12-15/h1-6,13,15H,(H,12,14)",pKa1,9.5,,,O,,M49,,,"2-Naphthohydroxamic acid, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5409,O=C(O)C1C(=O)NC(=O)C1c1ccccc1,"InChI=1S/C11H9NO4/c13-9-7(6-4-2-1-3-5-6)8(11(15)16)10(14)12-9/h1-5,7-8H,(H,15,16)(H,12,13,14)",pK(COOH),2.9,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F28",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant5409,O=C(O)C1C(=O)NC(=O)C1c1ccccc1,"InChI=1S/C11H9NO4/c13-9-7(6-4-2-1-3-5-6)8(11(15)16)10(14)12-9/h1-5,7-8H,(H,15,16)(H,12,13,14)",pK(NH),8.92,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F28",,,"3-Pyrrolidinecarboxylic acid, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant5410,O=c1nc(Cc2ccccc2)[nH]c(O)c1[N+](=O)[O-],"InChI=1S/C11H9N3O4/c15-10-9(14(17)18)11(16)13-8(12-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13,15,16)",pKa1,3.49,20,Mixed constant,O5,Uncertain,B76,,,"pyrimidin-4(1H)-one, 2-benzyl-6-hydroxy-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5411,O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12,"InChI=1S/C11H9O6P/c12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa1,1,26,I=0.1,E3bg,Uncertain,C33,,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5411,O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12,"InChI=1S/C11H9O6P/c12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa2,3.18,26,I=0.1,E3bg,Approximate,C33,,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant5411,O=C(O)c1c(OP(=O)(O)O)ccc2ccccc12,"InChI=1S/C11H9O6P/c12-11(13)10-8-4-2-1-3-7(8)5-6-9(10)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa3,6.12,26,I=0.1,E3bg,Approximate,C33,,,"1-Naphthoic acid, 2-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant5412,O=C(O)c1cccc2cccc(OP(=O)(O)O)c12,"InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa1,0.97,26,"C=0.1, I=0.1",E3bg,Uncertain,C31,,,"1-Naphthoic-acid, 8-phosphonooxy-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5412,O=C(O)c1cccc2cccc(OP(=O)(O)O)c12,"InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa2,4.08,26,"C=0.01, I=0.1 +pk1 determined in 10% dioxane-water; corrected to 100% water",E3bg,Approximate,C31,,,"1-Naphthoic-acid, 8-phosphonooxy-",['manual_no_smiles'],1,,serjeant,,A,26 (assumed), +serjeant5412,O=C(O)c1cccc2cccc(OP(=O)(O)O)c12,"InChI=1S/C11H9O6P/c12-11(13)8-5-1-3-7-4-2-6-9(10(7)8)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa3,6.57,26,"C=0.01, I=0.1 +pk1 determined in 10% dioxane-water; corrected to 100% water",E3bg,Approximate,C31,,,"1-Naphthoic-acid, 8-phosphonooxy-",['manual_no_smiles'],1,,serjeant,,A,26 (assumed), +serjeant5413,O=C(O)c1ccc2ccccc2c1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-6-5-7-3-1-2-4-8(7)10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa1,1.12,26,I=0.1,E3bg,Uncertain,C33,,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5413,O=C(O)c1ccc2ccccc2c1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-6-5-7-3-1-2-4-8(7)10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa2,3.78,26,I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant5413,O=C(O)c1ccc2ccccc2c1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-6-5-7-3-1-2-4-8(7)10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa3,7.99,26,I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 1-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant5414,O=C(O)c1cc2ccccc2cc1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-5-7-3-1-2-4-8(7)6-10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa1,1.46,26,I=0.1,E3bg,Uncertain,C33,,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5414,O=C(O)c1cc2ccccc2cc1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-5-7-3-1-2-4-8(7)6-10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa2,3.7,26,I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant5414,O=C(O)c1cc2ccccc2cc1OP(=O)(O)O,"InChI=1S/C11H9O6P/c12-11(13)9-5-7-3-1-2-4-8(7)6-10(9)17-18(14,15)16/h1-6H,(H,12,13)(H2,14,15,16)",pKa3,6.34,26,I=0.1,E3bg,Approximate,C33,,,"2-Naphthoic acid, 3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,26 (assumed), +serjeant5416,CC(=O)C(C#N)C(=O)Nc1ccccc1,"InChI=1S/C11H10N2O2/c1-8(14)10(7-12)11(15)13-9-5-3-2-4-6-9/h2-6,10H,1H3,(H,13,15)",pKa1,3.4,22,"5% (v/v) ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-cyano-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,(v/v) ethanol +serjeant5417,O=c1cc(O)[nH]c(Cc2ccccc2)n1,"InChI=1S/C11H10N2O2/c14-10-7-11(15)13-9(12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)",pKa1,5.78,20,Mixed constant,O5,Uncertain,B76,,,"pyrimidin-4(1H)-one, 2-benzyl-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5418,NC(=O)C1C(=O)NC(=O)C1c1ccccc1,"InChI=1S/C11H10N2O3/c12-9(14)8-7(10(15)13-11(8)16)6-4-2-1-3-5-6/h1-5,7-8H,(H2,12,14)(H,13,15,16)",pKa1,7.62,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxamide, 2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5419,CC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O,"InChI=1S/C11H10N2O4/c1-11(6-9(14)12-10(11)15)7-2-4-8(5-3-7)13(16)17/h2-5H,6H2,1H3,(H,12,14,15)",pKa1,8.48,20,4% ethanol,E3bg,Uncertain,F27,,,"2,5-Pyrrolidinedione, 3-methyl-3-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5420,CC(=O)c1c(C)[nH]c2ccccc12,"InChI=1S/C11H11NO/c1-7-11(8(2)13)9-5-3-4-6-10(9)12-7/h3-6,12H,1-2H3",pKa1,13.24,25,C=0.0001,O7,Uncertain,T21,,,"ethanone, 1-(2-methyl-3-indolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5421,CC1(c2ccccc2)CC(=O)NC1=O,"InChI=1S/C11H11NO2/c1-11(7-9(13)12-10(11)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,14)",pKa1,8.8,20,"C=0.0001-0.001 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"2,5-Pyrrolidinedione, 3-methyl-3-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant5422,CCOC(=O)CC(=O)c1ccc(Cl)cc1,"InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3",pKa1,10.17,20,,O5,Approximate,E26,,,Ethyl 3-(4-chlorophenyl)-3-oxopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5423,CCOC(=O)CC(=O)c1ccc(Br)cc1,"InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3",pKa1,10.14,20,,O5,Approximate,E26,,,Ethyl 3-(4-bromophenyl)-3-oxopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5424,O=C(O)C=CC(=O)NOCc1ccccc1,"InChI=1S/C11H11NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)",pKa1,3.8,,Conditions not stated,E3bg,Uncertain,A50,,,"2-Butenoic acid, 4-(benzyloxy)amino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5424,O=C(O)C=CC(=O)NOCc1ccccc1,"InChI=1S/C11H11NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)",pKa2,10,,Conditions not stated,E3bg,Uncertain,A50,,,"2-Butenoic acid, 4-(benzyloxy)amino-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5425a,C(C)(=O)NC=1C=CC(=C(C1)\C=C/C(=O)O)O,"InChI=1S/C11H11NO4/c1-7(13)12-9-3-4-10(14)8(6-9)2-5-11(15)16/h2-6,14H,1H3,(H,12,13)(H,15,16)/b5-2-",pKa1,3.68,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"propenoic acid, 3-(5-acetylamino-2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5426,CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1,"InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)",pKa2,6.79,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(3-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5426,CCC(C(=O)O)(C(=O)O)c1cccc(Cl)c1,"InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)",pKa2,6.83,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(3-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5427,CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1,"InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)",pKa2,6.86,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(4-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5427,CCC(C(=O)O)(C(=O)O)c1ccc(Cl)cc1,"InChI=1S/C11H11ClO4/c1-2-11(9(13)14,10(15)16)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14)(H,15,16)",pKa2,6.9,25,"C=0.005, I=0.133",E3bg,Approximate,F47,,,"propanedioic acid, 2-(4-chlorophenyl)-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5428,CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3",pKa1,9.13,20,,O5,Approximate,E26,,,Ethyl 3-(4-nitrophenyl)-3-oxopropanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5429,O=C1CNC(=O)C(Cc2ccc(O)c([N+](=O)[O-])c2)N1,"InChI=1S/C11H11N3O5/c15-9-2-1-6(4-8(9)14(18)19)3-7-11(17)12-5-10(16)13-7/h1-2,4,7,15H,3,5H2,(H,12,17)(H,13,16)",pK(OH),6.6,not_stated,I=0.13,O5,Uncertain,M42,,,"2,5-Piperazinedione, 3-(4-hydroxy-3-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5429,O=C1CNC(=O)C(Cc2ccc(O)c([N+](=O)[O-])c2)N1,"InChI=1S/C11H11N3O5/c15-9-2-1-6(4-8(9)14(18)19)3-7-11(17)12-5-10(16)13-7/h1-2,4,7,15H,3,5H2,(H,12,17)(H,13,16)",pKa1,7.3,not_stated,8M urea,O5,Uncertain,M42,,,"2,5-Piperazinedione, 3-(4-hydroxy-3-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5431,CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-2-4-8(5-3-7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16)",pKa1,3.28,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5431,CC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO6/c1-11(10(15)16,6-9(13)14)7-2-4-8(5-3-7)12(17)18/h2-5H,6H2,1H3,(H,13,14)(H,15,16)",pKa2,5.91,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5432,COC(=O)CC(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO6/c1-18-10(13)6-9(11(14)15)7-2-4-8(5-3-7)12(16)17/h2-5,9H,6H2,1H3,(H,14,15)",pKa1,3.69,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-(p-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5433,COC(=O)C(CC(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H11NO6/c1-18-11(15)9(6-10(13)14)7-2-4-8(5-3-7)12(16)17/h2-5,9H,6H2,1H3,(H,13,14)",pKa1,4.07,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-3-(p-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5434,O=c1[nH]c2ccc3c(c2[nH]1)CCCC3,"InChI=1S/C11H12N2O/c14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)",pKa1,13,20,,O5,Uncertain,B132,,,"1H-Naphtho[1,2-d]imidazol-2(3H)-one, 6,7,8,9-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5435,O=c1[nH]c2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H12N2O/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)",pKa1,12.21,20,C=0.000025 in 0.01M buffer,O5,Approximate,B131,,,"1H-Naphtho[2,3-d]imidazol-2(3H)-one, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5436,CCC1(c2ccccc2)NC(=O)NC1=O,"InChI=1S/C11H12N2O2/c1-2-11(8-6-4-3-5-7-8)9(14)12-10(15)13-11/h3-7H,2H2,1H3,(H2,12,13,14,15)",pKa1,8.5,,Conditions not stated,O5,Uncertain,B189,,,"imidazolidine-2,4-dione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Nirvanol,serjeant,,A,, +serjeant5437,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa1,9.28,25,"I=0.16(KNO3), mixed constant",E3bg,Approximate,M72,Thermodynamic quantities are also given,,"propanoic acid, 2-amino-3-(3-indolyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Tryptophan,serjeant,,A,, +serjeant5437,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",pKa2(NH),16.82,25,"In aq. KOH, H_ scale",O7,Uncertain,Y2,,,"propanoic acid, 2-amino-3-(3-indolyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,L-Tryptophan,serjeant,,A,,KOH +serjeant5438,CC1(CC(C(=O)O)c2ccccc2)N=N1,"InChI=1S/C11H12N2O2/c1-11(12-13-11)7-9(10(14)15)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,14,15)",pKa1,3.9,25,,E3bg,Uncertain,C57,,,"propanoic acid, 3-(3-methyl-3H-diazirin-3-yl)-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Pentanoic acid, 4-(N,N')azo-2-phenyl",serjeant,,A,, +serjeant5439,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)",pK(NH),17.95,25,"In aq. KOH, H= scale",O7,Very uncertain,Y3,,,"propanoic acid, 2-amino-3-(5-hydroxyindol-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,KOH +serjeant5440,CC(=O)C(C(C)=O)C1NC(=O)Nc2nccnc21,"InChI=1S/C11H12N4O3/c1-5(16)7(6(2)17)8-9-10(13-4-3-12-9)15-11(18)14-8/h3-4,7-8H,1-2H3,(H2,13,14,15,18)",pKa1,8.02,20,C=0.0002 in 0.01M buffer,O5,Approximate,A27,,,"2,4-Pentanedione, 3-(1,2,3,4-tetrahydro-2-oxopteridin-4-yl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,"Pteridin-2(1H)-one, 4-diacetylmethyl-3,4-dihydro-",serjeant,,A,, +serjeant5441,CC(SC(C(=O)O)c1ccccc1)C(=O)O,"InChI=1S/C11H12O4S/c1-7(10(12)13)16-9(11(14)15)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,12,13)(H,14,15)",pKa1,2.94,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant5441,CC(SC(C(=O)O)c1ccccc1)C(=O)O,"InChI=1S/C11H12O4S/c1-7(10(12)13)16-9(11(14)15)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,12,13)(H,14,15)",pKa2,4.75,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.09,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, +serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa2,3.98,25,I=0.1(K2SO4),E3bg,Approximate,J5,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, +serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.28,,I=0.3,,,C11,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, +serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa1,3.31,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, +serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa2,4.13,,I=0.05,,,C11,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, +serjeant5442,O=C(O)CSC(SCC(=O)O)c1ccccc1,"InChI=1S/C11H12O4S2/c12-9(13)6-16-11(17-7-10(14)15)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)",pKa2,4.06,,I=0.1,,,C11,,,"3,5-Dithiaheptanedioic acid, 4-phenyl-",['manual_inconsistent'],1,Benzylidenebis(thioglycolic acid),serjeant,,A,, +serjeant5443,CCOC(=O)c1n[nH]c2c(c1=O)c(=O)n(C)c(=O)n2C,"InChI=1S/C11H12N4O5/c1-4-20-10(18)6-7(16)5-8(13-12-6)14(2)11(19)15(3)9(5)17/h4H2,1-3H3,(H,13,16)",pKa1,7.32,20,C=0.001,E3bg,Approximate,P50,,,"Ethyl 1,4,5,6,7,8-hexahydro-6,8-dimethyl-4,5,7-trioxopyrimidino[4,5-c]pyridazine-3-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5444,O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-],"InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-3-1-2-4-9(8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)",pKaH1,1.99,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-(2-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-nitrobenzyl)",serjeant,,AH,, +serjeant5444,O=C(O)CN(CC(=O)O)Cc1ccccc1[N+](=O)[O-],"InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-3-1-2-4-9(8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)",pKa1,8.29,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-(2-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-nitrobenzyl)",serjeant,,A,25 (assumed), +serjeant5445,O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-1-3-9(4-2-8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)",pKaH1,1.8,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(4-nitrobenzyl)",serjeant,,AH,, +serjeant5445,O=C(O)CN(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C11H12N2O6/c14-10(15)6-12(7-11(16)17)5-8-1-3-9(4-2-8)13(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)",pKa1,7.65,25,"C=0.0008, I=0.1(KNO3), concentration constants",E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(4-nitrobenzyl)",serjeant,,A,25 (assumed), +serjeant5446,CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C11H12N2O6/c1-6(14)12-8(11(16)17)4-7-2-3-10(15)9(5-7)13(18)19/h2-3,5,8,15H,4H2,1H3,(H,12,14)(H,16,17)",pKa2,7,not_stated,I=1.0,O5,Uncertain,M42,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5446,CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,"InChI=1S/C11H12N2O6/c1-6(14)12-8(11(16)17)4-7-2-3-10(15)9(5-7)13(18)19/h2-3,5,8,15H,4H2,1H3,(H,12,14)(H,16,17)",pKa2,7,not_stated,"C=0.00025, I=0.9",O5,Uncertain,R24,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5447,O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)",pKaH1,2.4,20,I=0.1,E3bg,Uncertain,S39,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)",serjeant,,AH,, +serjeant5447,O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)",pKa1,6.18,20,I=0.1,E3bg,Approximate,S39,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)",serjeant,,A,20 (assumed), +serjeant5447,O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,"InChI=1S/C11H12N2O7/c14-9-2-1-8(13(19)20)3-7(9)4-12(5-10(15)16)6-11(17)18/h1-3,14H,4-6H2,(H,15,16)(H,17,18)",pKa2,10.22,20,I=0.1,E3bg,Approximate,S39,,,"3-Azapentanedioic acid, 3-(2-hydroxy-5-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxy-5-nitrobenzyl)",serjeant,,A,20 (assumed), +serjeant5448,S=c1[nH]c2cc3c(cc2[nH]1)CCCC3,"InChI=1S/C11H12N2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)",pKa1,10.43,20,C=0.000006 in 0.01M buffer,O5,Approximate,B131,,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione, 5,6,7,8-tetrahydro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5449,CC(=O)C(C)C(=O)Nc1ccccc1,"InChI=1S/C11H13NO2/c1-8(9(2)13)11(14)12-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,12,14)",pKa1,12.4,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-methyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol +serjeant5450,CC(=O)C(N)C(=O)OCc1ccccc1,"InChI=1S/C11H13NO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3",pKaH1,5.2,22,,E3bg,Uncertain,L7,,,"benzyl, 2-amino-3-oxobutanoate-",['manual_no_smiles'],1,,serjeant,,AH,, +serjeant5450,CC(=O)C(N)C(=O)OCc1ccccc1,"InChI=1S/C11H13NO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3",pKa1,11,22,,E3bg,Uncertain,L7,,,"benzyl, 2-amino-3-oxobutanoate-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5451,CCNc1ncc2nc(C(=O)OCC)c(=O)nc-2[nH]1,"InChI=1S/C11H13N5O3/c1-3-12-11-13-5-6-8(16-11)15-9(17)7(14-6)10(18)19-4-2/h5H,3-4H2,1-2H3,(H2,12,13,15,16,17)",pKa1,7,,Conditions not stated,,Uncertain,P58,,,"Ethyl 2-ethylamino-1,7-dihydro-7-oxopteridine-6-carboxylate","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"6-Pteridinecarboxylic acid ethyl ester, 2-ethylamino-1,7-dihydro-7-oxo",serjeant,,A,, +serjeant5452,CCn1c(=O)c(C(=O)O)nc2cnc(N(C)C)nc21,"InChI=1S/C11H13N5O3/c1-4-16-8-6(5-12-11(14-8)15(2)3)13-7(9(16)17)10(18)19/h5H,4H2,1-3H3,(H,18,19)",pKa1,3.31,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-dimethylamino-8-ethyl-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5453,CCNc1ncc2nc(C(=O)O)c(=O)n(CC)c2n1,"InChI=1S/C11H13N5O3/c1-3-12-11-13-5-6-8(15-11)16(4-2)9(17)7(14-6)10(18)19/h5H,3-4H2,1-2H3,(H,18,19)(H,12,13,15)",pKa1,3.35,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-7,8-dihydro-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKaH1,1.49,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,AH,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.09,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.96,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,25 (assumed), +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.27,10,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,9.07,10,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.32,25,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.88,25,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,1.9,40,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.76,40,I=0.1 (KCl),E3bg,Approximate,E8,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.24,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.9,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,25 (assumed), +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa1,2.3,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5454,O=C(O)CN(CC(=O)O)Cc1ccccc1,"InChI=1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)",pKa2,8.91,25,"C=0.01, I=0.1(KCl), concentration constants",E3bg,Approximate,S97,,,"3-Azapentanedioic acid, 3-benzyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzyl",serjeant,,A,, +serjeant5456,CCOC(=O)CNc1cccc(C(=O)O)c1,"InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)",pKaH1,1.15,25,C=0.005,O5,Approximate,S58,,,"benzoic acid, 3-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5456,CCOC(=O)CNc1cccc(C(=O)O)c1,"InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-4-8(6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)",pKa1,4.3,25,C=0.001,E3bg,Approximate,S58,,,"benzoic acid, 3-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5457,CCOC(=O)CNc1ccc(C(=O)O)cc1,"InChI=1S/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-8(4-6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)",pKa2,4.88,25,C=0.001,E3bg,Approximate,S58,,,"benzoic acid, 4-ethoxycarbonylmethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5458,O=C(O)CC(NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)",pKaH1,2.06,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5458,O=C(O)CC(NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)",pKa1,3.34,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5458,O=C(O)CC(NCc1ccccc1)C(=O)O,"InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)",pKa2,9.07,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"butanedioic acid, benzylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5459,O=C(O)CCC(=O)NOCc1ccccc1,"InChI=1S/C11H13NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)",pKaH1,4.6,,Conditions not stated,E3bg,Uncertain,A50,,,"butanoic acid, 4-benzyloxyamino-4-oxo-",['manual_inconsistent'],1,"Succinamic acid, N-benzyloxy",serjeant,,AH,, +serjeant5459,O=C(O)CCC(=O)NOCc1ccccc1,"InChI=1S/C11H13NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)",pKa1,10.2,,Conditions not stated,E3bg,Uncertain,A50,,,"butanoic acid, 4-benzyloxyamino-4-oxo-",['manual_inconsistent'],1,"Succinamic acid, N-benzyloxy",serjeant,,A,, +serjeant5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",pKaH1,3.81,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,N-Acetyltyrosine,serjeant,,AH,, +serjeant5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",pKa1,10.22,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,N-Acetyltyrosine,serjeant,,A,, +serjeant5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",pKa1,10,25,I=0.16(KCl),E3bg,Approximate,K41,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,N-Acetyltyrosine,serjeant,,A,, +serjeant5460,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1",pKaH1,2.3,25,I=0.16(KCl),O5,Uncertain,S54,,,"propanoic acid, 2-acetylamino-3-(4-hydroxyphenyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,N-Acetyltyrosine,serjeant,,AH,, +serjeant5461,O=C(O)CN(CC(=O)O)Cc1ccccc1O,"InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)",pKaH1,2.2,20,I=0.1(KCl),E3bg,Uncertain,S38,,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxybenzyl)",serjeant,,AH,, +serjeant5461,O=C(O)CN(CC(=O)O)Cc1ccccc1O,"InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)",pKa1,8.17,20,I=0.1(KCl),E3bg,Approximate,S38,,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxybenzyl)",serjeant,,A,20 (assumed), +serjeant5461,O=C(O)CN(CC(=O)O)Cc1ccccc1O,"InChI=1S/C11H13NO5/c13-9-4-2-1-3-8(9)5-12(6-10(14)15)7-11(16)17/h1-4,13H,5-7H2,(H,14,15)(H,16,17)",pKa2,11.79,20,I=0.1(KCl),E3bg,Approximate,S38,,,"3-Azapentanedioic acid, 3-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-hydroxybenzyl)",serjeant,,A,20 (assumed), +serjeant5463,COc1ccccc1N(CC(=O)O)CC(=O)O,"InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)",pKaH1,2.69,20,I=0.1(KCl),E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,,AH,, +serjeant5463,COc1ccccc1N(CC(=O)O)CC(=O)O,"InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)",pKa1,5.58,20,I=0.1(KCl),E3bg,Approximate,I12,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,,A,, +serjeant5463,COc1ccccc1N(CC(=O)O)CC(=O)O,"InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)",pKaH1,2.69,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,,AH,, +serjeant5463,COc1ccccc1N(CC(=O)O)CC(=O)O,"InChI=1S/C11H13NO5/c1-17-9-5-3-2-4-8(9)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)",pKa1,5.58,20,I=0.1,E,,F38,,,"3-Azapentanedioic acid, 3-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-methoxyphenyl)",serjeant,,A,, +serjeant5465,CC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,"InChI=1S/C11H14N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h5H,2-4,6H2,1H3,(H2,12,13,14,15,16)",pKa1,7.9,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,Nor-hexobarbital,serjeant,,A,, +serjeant5466,Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,"InChI=1S/C11H14N2O4/c1-8-3-2-4-9(12-8)5-13(6-10(14)15)7-11(16)17/h2-4H,5-7H2,1H3,(H,14,15)(H,16,17)",pKaH1,3.46,,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T27,,,"3-Azapentanedioic acid, 3-(6-methylpyridin-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(6-methylpyridin-2-yl)methyl",serjeant,,AH,, +serjeant5466,Cc1cccc(CN(CC(=O)O)CC(=O)O)n1,"InChI=1S/C11H14N2O4/c1-8-3-2-4-9(12-8)5-13(6-10(14)15)7-11(16)17/h2-4H,5-7H2,1H3,(H,14,15)(H,16,17)",pKa1,8.3,,"I=0.1(KNO3), concentration constants",E3bg,Approximate,T27,,,"3-Azapentanedioic acid, 3-(6-methylpyridin-2-yl)methyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(6-methylpyridin-2-yl)methyl",serjeant,,A,, +serjeant5467,Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O,"InChI=1S/C11H14N2O4/c1-6-10(15)9(8(5-14)3-12-6)4-13-7(2)11(16)17/h3-4,7,14-15H,5H2,1-2H3,(H,16,17)",pKa1,6.26,50,Solutions not buffered,O5,Uncertain,N1,,,"propanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Pyridoxylidene-DL-alanine,serjeant,,A,, +serjeant5467,Cc1ncc(CO)c(C=NC(C)C(=O)O)c1O,"InChI=1S/C11H14N2O4/c1-6-10(15)9(8(5-14)3-12-6)4-13-7(2)11(16)17/h3-4,7,14-15H,5H2,1-2H3,(H,16,17)",pKa2,9.91,50,Solutions not buffered,O5,Uncertain,N1,,,"propanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Pyridoxylidene-DL-alanine,serjeant,,A,, +serjeant5469,CCCCN=Cc1ccccc1O,"InChI=1S/C11H15NO/c1-2-3-8-12-9-10-6-4-5-7-11(10)13/h4-7,9,13H,2-3,8H2,1H3",pKa1,12,25,,O5,Uncertain,G40,,,"phenol, 2-butyliminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5470,CC(C)(C)N=Cc1ccccc1O,"InChI=1S/C11H15NO/c1-11(2,3)12-8-9-6-4-5-7-10(9)13/h4-8,13H,1-3H3",pK(OH),13,25,,O5,Uncertain,G43,,,"phenol, 2-(tert-butyliminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5471,CCCC(=O)N(O)c1ccc(C)cc1,"InChI=1S/C11H15NO2/c1-3-4-11(13)12(14)10-7-5-9(2)6-8-10/h5-8,14H,3-4H2,1-2H3",pKa1,9.02,25,Extrapolated from results in dioxane-water mixtures,E3bg,Uncertain,S67,,,"butanohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, dioxane-water +serjeant5473,CCN1C(O)=C(C(=O)O)Nc2cnc(N(C)C)nc21,"InChI=1S/C11H15N5O3/c1-4-16-8-6(5-12-11(14-8)15(2)3)13-7(9(16)17)10(18)19/h5,13,17H,4H2,1-3H3,(H,18,19)",pKa1,7.25,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 2-dimethylamino-8-ethyl-5,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5474,CCNc1ncc2c(n1)N(CC)C(O)=C(C(=O)O)N2,"InChI=1S/C11H15N5O3/c1-3-12-11-13-5-6-8(15-11)16(4-2)9(17)7(14-6)10(18)19/h5,14,17H,3-4H2,1-2H3,(H,18,19)(H,12,13,15)",pKa1,7.14,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-5,8-dihydro-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5476,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1",pKa1,4.01,22,,E3bg,Approximate,N53,,,"adenosine, N(6)-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5477,COC(=O)c1cc(O)c(O)c(O)c1CN(C)C,"InChI=1S/C11H15NO5/c1-12(2)5-7-6(11(16)17-3)4-8(13)10(15)9(7)14/h4,13-15H,5H2,1-3H3",pKa1,6.8,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"Methyl 2-dimethylaminomethyl-3,4,5-trihydroxybenzoate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5478,CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nn[nH]c21,"InChI=1S/C11H15N5O5/c1-3-20-9(17)5(10(18)21-4-2)6-7-8(15-16-14-7)13-11(19)12-6/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16,19)",pKaH1,-1.66,20,C=0.00002,O5,Uncertain,A33,,,"Diethyl 2-(5,6,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)propanedioate",['manual_no_smiles'],1,,serjeant,,AH,, +serjeant5478,CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nn[nH]c21,"InChI=1S/C11H15N5O5/c1-3-20-9(17)5(10(18)21-4-2)6-7-8(15-16-14-7)13-11(19)12-6/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16,19)",pKa1,7.73,20,C=0.00002,O5,Approximate,A33,,,"Diethyl 2-(5,6,6,7-tetrahydro-5-oxo-1H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)propanedioate",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), +serjeant5480,CCOP(=O)(OCC)c1cccc(C(=O)O)c1,"InChI=1S/C11H15O5P/c1-3-15-17(14,16-4-2)10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)",pKa1,3.73,25,No details,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 3-diethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5481,CCOP(=O)(OCC)c1ccc(C(=O)O)cc1,"InChI=1S/C11H15O5P/c1-3-15-17(14,16-4-2)10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)",pKa1,3.63,25,No details,E3bg,Uncertain,T61,Value in mixed solvent is also given,,"benzoic acid, 4-diethoxyphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5482,CS(=O)c1cccc(C(C)(C)C)c1O,"InChI=1S/C11H16O2S/c1-11(2,3)8-6-5-7-9(10(8)12)14(4)13/h5-7,12H,1-4H3",pKa1,9.5,25,,E3bg,Approximate,F25,,,"phenol, 2-tert-butyl-6-methylsulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5483,C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)",pKa1,7.68,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-isobutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5484,CCC1(C2CCCC2)C(=O)NC(=O)NC1=O,"InChI=1S/C11H16N2O3/c1-2-11(7-5-3-4-6-7)8(14)12-10(16)13-9(11)15/h7H,2-6H2,1H3,(H2,12,13,14,15,16)",pKa1,8.09,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-cyclopentyl-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5485,CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h4,6-7H,5H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-methyl-2-butenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5486,C=C(C)CC1(CCC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h2,4-6H2,1,3H3,(H2,12,13,14,15,16)",pKa1,7.82,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylallyl)-5-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5487,CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C11H16N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8-,10-/m1/s1",pKa1,9.86,20,,O5,Uncertain,S138,,,"uridine, 5-ethyl-","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5488,CCc1cccc(CN(C)C)c1O,"InChI=1S/C11H17NO/c1-4-9-6-5-7-10(11(9)13)8-12(2)3/h5-7,13H,4,8H2,1-3H3",pKa1,8.02,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2-(dimethylaminomethyl)-6-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5489,CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O,"InChI=1S/C11H17N3O3/c1-2-11(14-6-4-3-5-7-14)8(15)12-10(17)13-9(11)16/h2-7H2,1H3,(H2,12,13,15,16,17)",pKa1,7.71,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-piperidyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5490,CN(C)c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,"InChI=1S/C11H17N3O5/c1-13(2)7-3-4-14(11(18)12-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,5H2,1-2H3/t6-,8-,9-,10-/m1/s1",pKa1,3.7,22,,O5,Uncertain,S141,,,"cytidine, N(4),N(4)-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5492,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,"InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18)",pKaH1,1.63,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclohexyl)",serjeant,,AH,, +serjeant5492,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,"InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18)",pKa1,2.59,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclohexyl)",serjeant,,A,20 (assumed), +serjeant5492,O=C(O)CN(CC(=O)O)C1(C(=O)O)CCCCC1,"InChI=1S/C11H17NO6/c13-8(14)6-12(7-9(15)16)11(10(17)18)4-2-1-3-5-11/h1-7H2,(H,13,14)(H,15,16)(H,17,18)",pKa2,11.24,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-(1-carboxycyclohexyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(1-carboxycyclohexyl)",serjeant,,A,20 (assumed), +serjeant5493,CCC(CC)C1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.01,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.958,25,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.94,25,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.088,15,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.027,20,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.893,30,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.819,35,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.746,40,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.672,45,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.594,50,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.19,15,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.06,20,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.82,30,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.7,35,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5494,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.59,40,,E3ag,Approximate,K53,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopentyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Amylobarbitone,serjeant,,A,, +serjeant5495,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,8.11,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(1-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5496,CCCCCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H18N2O3/c1-3-5-6-7-11(4-2)8(14)12-10(16)13-9(11)15/h3-7H2,1-2H3,(H2,12,13,14,15,16)",pKa1,7.95,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-pentyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKaH2,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKaH1,2.67,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,AH,20 (assumed), +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa1,7.9,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa2,10.27,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa1,8.02,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa2,10.46,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKaH2,2.3,20,"I=1.0((CH3)4NCl), concentration constants",E3bg,Uncertain,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKaH1,2.55,20,"I=1.0((CH3)4NCl), concentration constants",E3bg,Uncertain,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa1,7.8,20,Values in other salt solutions are also given,E3bg,Approximate,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed),salt +serjeant5498,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",pKa2,10.23,20,Values in other salt solutions are also given,E3bg,Approximate,A55,,,"3,7-Diazanonanedioic acid, 3,7-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Trimethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed),salt +serjeant5501,CN(C)C12CCC(C(=O)O)(CC1)CC2,"InChI=1S/C11H19NO2/c1-12(2)11-6-3-10(4-7-11,5-8-11)9(13)14/h3-8H2,1-2H3,(H,13,14)",pKa1,4.083,25,,E3bg,Approximate,W29,Values in mixed solvents are also given,,"bicyclo[2.2.2]octane-1-carboxylic acid, 4-dimethylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5502,CCCCn1c(=O)[nH]c(=O)n(CCCC)c1=O,"InChI=1S/C11H19N3O3/c1-3-5-7-13-9(15)12-10(16)14(11(13)17)8-6-4-2/h3-8H2,1-2H3,(H,12,15,16)",pKa1,7.82,,Conditions not stated,,Uncertain,A73,,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dibutyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5503,S=C(S)N(C1CCCC1)C1CCCC1,"InChI=1S/C11H19NS2/c13-11(14)12(9-5-1-2-6-9)10-7-3-4-8-10/h9-10H,1-8H2,(H,13,14)",pKa1,9.71,,C=0.1,E,,T65,,,"methanedithioic acid, N,N-dicyclopentylamino-","['OPSIN_name1', 'chemaxon_name1']",2,"Dithiocarbamic acid, N,N-dicyclopentyl",serjeant,,A,, +serjeant5505,O=C(O)CCCCCCCCCCS(=O)(=O)O,"InChI=1S/C11H22O5S/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H,14,15,16)",pKa2,5.21,25,"C=0.015-0.02, I=0.06-0.07, mixed constant",E3bg,Approximate,B58,,,"undecanoic acid, 11-sulfo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5506,CCCCP(=O)(CCCC)C(C)(O)C(=O)O,"InChI=1S/C11H23O4P/c1-4-6-8-16(15,9-7-5-2)11(3,14)10(12)13/h14H,4-9H2,1-3H3,(H,12,13)",pKa1,2.94,25,"C=0.01, I=0.1",E3bg,Uncertain,T53,,,"propanoic acid, 2-(dibutylphosphinyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5506,CCCCP(=O)(CCCC)C(C)(O)C(=O)O,"InChI=1S/C11H23O4P/c1-4-6-8-16(15,9-7-5-2)11(3,14)10(12)13/h14H,4-9H2,1-3H3,(H,12,13)",pKa2,11.6,25,"C=0.01, I=0.1",E3bg,Uncertain,T53,,,"propanoic acid, 2-(dibutylphosphinyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5507,O=C(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C11H23O5P/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H2,14,15,16)",pKa1(COOH),5,not_stated,C=0.04,E3bg,Uncertain,C38,,,"undecanoic acid, 11-phosphono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5507,O=C(O)CCCCCCCCCCP(=O)(O)O,"InChI=1S/C11H23O5P/c12-11(13)9-7-5-3-1-2-4-6-8-10-17(14,15)16/h1-10H2,(H,12,13)(H2,14,15,16)",pKa2,8.25,not_stated,C=0.04,E3bg,Uncertain,C38,,,"undecanoic acid, 11-phosphono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5508,Oc1c(Br)cc(N=Nc2ncc(Br)cc2Br)c(O)c1Br,"InChI=1S/C11H5Br4N3O2/c12-4-1-6(14)11(16-3-4)18-17-7-2-5(13)9(19)8(15)10(7)20/h1-3,19-20H",pKa2,12.2,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 2,4-dibromo-6-(3,5-dibromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5509,Oc1c(Br)cc(N=Nc2ccccn2)c(O)c1Br,"InChI=1S/C11H7Br2N3O2/c12-6-5-7(11(18)9(13)10(6)17)15-16-8-3-1-2-4-14-8/h1-5,17-18H",pKa2,12.2,not_stated,I=0.mixed constant,O5,Uncertain,B185,,,"1,3-Benzenediol, 2,4-dibromo-6-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5510,Oc1ccc(N=Nc2ncc(Br)cc2Br)c(O)c1,"InChI=1S/C11H7Br2N3O2/c12-6-3-8(13)11(14-5-6)16-15-9-2-1-7(17)4-10(9)18/h1-5,17-18H",pKa2,12.1,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 4-(3,5-dibromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5511,O=c1cc(-c2ccccc2)cc(Cl)[nH]1,"InChI=1S/C11H8ClNO/c12-10-6-9(7-11(14)13-10)8-4-2-1-3-5-8/h1-7H,(H,13,14)",pKaH1,-0.1,20,C=0.00005,O6,Uncertain,S74,,,"pyridin-2(1H)-one, 6-chloro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5511,O=c1cc(-c2ccccc2)cc(Cl)[nH]1,"InChI=1S/C11H8ClNO/c12-10-6-9(7-11(14)13-10)8-4-2-1-3-5-8/h1-7H,(H,13,14)",pKa1,7.32,20,C=0.00005,O5,Approximate,S74,,,"pyridin-2(1H)-one, 6-chloro-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5512,Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1,"InChI=1S/C11H8BrN3O2/c12-7-1-4-11(13-6-7)15-14-9-3-2-8(16)5-10(9)17/h1-6,16-17H",pKa2,11.5,not_stated,"I=0.1(NaClO4), mixed constant",O5,Uncertain,B185,,,"1,3-Benzenediol, 4-(5-bromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5512,Oc1ccc(N=Nc2ccc(Br)cn2)c(O)c1,"InChI=1S/C11H8BrN3O2/c12-7-1-4-11(13-6-7)15-14-9-3-2-8(16)5-10(9)17/h1-6,16-17H",pKa2,12.01,not_stated,Mixed constant,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(5-bromo-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5513,O=C(c1cccs1)N(O)c1ccccc1,"InChI=1S/C11H9NO2S/c13-11(10-7-4-8-15-10)12(14)9-5-2-1-3-6-9/h1-8,14H",pKa1,7.54,25,"C=0.001, I=0.1 (KCl)",E3bg,Approximate,F31,,,"2-Thiophenecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5513,O=C(c1cccs1)N(O)c1ccccc1,"InChI=1S/C11H9NO2S/c13-11(10-7-4-8-15-10)12(14)9-5-2-1-3-6-9/h1-8,14H",pKa1,7.5,25,I=1.0 (KCl),E3bg,Approximate,F31,,,"2-Thiophenecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5514,COc1ccc(C=C2SC(=S)NC2=O)cc1,"InChI=1S/C11H9NO2S2/c1-14-8-4-2-7(3-5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)",pKa1,7.76,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-(4-methoxybenzylidene)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5515,O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)nc1,"InChI=1S/C11H9N3O5S/c15-14(16)9-3-6-11(12-7-9)13-8-1-4-10(5-2-8)20(17,18)19/h1-7H,(H,12,13)(H,17,18,19)",pKa1,14.21,20,"C=0.001. In aq. NaOH, Ho scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 4-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5516,O=S(=O)(Nc1ccccn1)c1ccccc1,"InChI=1S/C11H10N2O2S/c14-16(15,10-6-2-1-3-7-10)13-11-8-4-5-9-12-11/h1-9H,(H,12,13)",pK(SO2NH),8.2,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, N-(2-pyridyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5517,C[n+]1ccc(C=NO)c2ccccc21.[I-],"InChI=1S/C11H10N2O.HI/c1-13-7-6-9(8-12-14)10-4-2-3-5-11(10)13;/h2-8H,1H3;1H",pKa1,8.3,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylquinolinium iodide, 4-hydroxyiminomethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5518,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",pK(SO2NH),8.48,20,"C=0.0025, I=0.1 (KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N(S)-(2-pyridyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant5519,CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)",pKaH1,4.13,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3,5-diiodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5519,CC(=O)NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,"InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)",pKa1,7.12,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3,5-diiodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5520,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)",pK(SO2NH),6.84,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N(S)-(4-methylpyrimidin-2-yl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant5521,CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O,"InChI=1S/C11H12INO4/c1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7/h2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17)",pKaH1,3.19,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5521,CC(=O)NC(Cc1ccc(O)c(I)c1)C(=O)O,"InChI=1S/C11H12INO4/c1-6(14)13-9(11(16)17)5-7-2-3-10(15)8(12)4-7/h2-4,9,15H,5H2,1H3,(H,13,14)(H,16,17)",pKa1,8.83,25,C=0.0012,E3bg,Approximate,M69,,,"propanoic acid, 2-acetylamino-3-(4-hydroxy-3-iodophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5522,C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O,"InChI=1S/C11H15BrN2O3/c1-4-6(2)11(5-7(3)12)8(15)13-10(17)14-9(11)16/h6H,3-5H2,1-2H3,(H2,13,14,15,16,17)",pKa1,7.71,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-(1-methylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5524,C[N+](C)(C)c1cccc(CC(=O)O)c1.[I-],"InChI=1S/C11H15NO2.HI/c1-12(2,3)10-6-4-5-9(7-10)8-11(13)14;/h4-7H,8H2,1-3H3;1H",pKa1,3.66,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"N,N,N-Trimethyl(3-carboxymethyl)anilinium iodide",['manual_inconsistent'],1,"Acetic acid, 2-(3-trimethylammoniophenyl)-, iodide",serjeant,,A,, +serjeant5525,C[N+](C)(C)c1ccc(CC(=O)O)cc1.[I-],"InChI=1S/C11H15NO2.HI/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14;/h4-7H,8H2,1-3H3;1H",pKa1,3.75,25,,E3ag,Approximate,H49,Values in mixed solvents are also given,,"N,N,N-Trimethyl(4-carboxymethyl)anilinium iodide",['manual_inconsistent'],1,"Acetic acid, 2-(4-trimethylammoniophenyl)-, iodide",serjeant,,A,, +serjeant5526,C=CCC1(CCCC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H16N2O2S/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)",pKa1,7.27,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-butyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5526,C=CCC1(CCCC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H16N2O2S/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)",pKa2,11.94,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-butyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5532,C[N+](C)(C)CCc1ccccc1O.[I-],"InChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-6-4-5-7-11(10)13;/h4-7H,8-9H2,1-3H3;1H",pKa1,9.57,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"N,N,N-Trimethyl 2-(2-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"Phenol, 2-(2-N,N,N-trimethylammonioethyl)-, iodide",serjeant,,A,, +serjeant5533,C[N+](C)(C)CCc1cccc(O)c1.[I-],"InChI=1S/C11H17NO.HI/c1-12(2,3)8-7-10-5-4-6-11(13)9-10;/h4-6,9H,7-8H2,1-3H3;1H",pKa1,9.43,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"N,N,N-Trimethyl 2-(3-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"Phenol, 2-(3-N,N,N-trimethylammonioethyl)-, iodide",serjeant,,A,, +serjeant5534,C[N+](C)(C)CCc1ccc(O)cc1.[I-],"InChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-4-6-11(13)7-5-10;/h4-7H,8-9H2,1-3H3;1H",pKa1,9.8,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"N,N,N-Trimethyl 2-(4-hydroxyphenyl)ethylammonium iodide","['OPSIN_name1', 'chemaxon_name1']",2,"Phenol, 2-(4-N,N,N-trimethylammonioethyl)-, iodide",serjeant,,A,, +serjeant5535,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.45,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5535,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa2,12.31,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-(1-methylbutyl)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5536,CCC(CC)C1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H18N2O2S/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa1,7.46,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-5-(1-ethylpropyl)-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5536,CCC(CC)C1(CC)C(=O)NC(=S)NC1=O,"InChI=1S/C11H18N2O2S/c1-4-7(5-2)11(6-3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",pKa2,12.36,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-5-(1-ethylpropyl)-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5539,CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],"InChI=1S/C11H21NO4.ClH/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4;/h9H,5-8H2,1-4H3;1H",pKa1,3.56,25,C=0.01,E3bg,Approximate,Y5,,,"N,N,N-Trimethyl 2-butyryloxy-3-carboxypropylammonium chloride",['manual_inconsistent'],1,"Butylcarnitine; Butanoic acid, 3-butyryloxy-4-trimethylammonio-, chloride",serjeant,,A,, +serjeant5542,CC(=O)Nc1cc([As]2SCC(CO)S2)ccc1O,"InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)",pKa1,9.5,,Conditions not stated,E3bg,Uncertain,H44,,,"acetamide, N-[2-hydroxy-5-(4-hydroxymethyl-1,3,2-dithiaarsacyclopent-2-yl)]phenyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,"Arsthinol; Phenol, 2-acetylamino-4-(4-hydroxymethyl-1,3,2-dithiaarsacyclopent-2-yl)",serjeant,,A,, +serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,~0.8,25,I=0.06-0.35,"E3bg, R3d, R4",Uncertain,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,, +serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,2.26,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), +serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa3,3.52,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), +serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa4,5.15,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), +serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa5,6.52,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), +serjeant5543,O=C(O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O,"InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa6,7.71,25,I=0.06-0.35,"E3bg, R3d, R4",Approximate,W10,,,Benzenehexacarboxylic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Mellitic acid,serjeant,,A,25 (assumed), +serjeant5544,O=C(O)c1cc(=O)cc(-c2ccccc2)o1,"InChI=1S/C12H8O4/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15)",pKa1,1.51,25,,C1,Approximate,S10,,,"4H-Pyran-2-carboxylic acid, 4-oxo-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,3.4,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,3.93,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,4.72,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5545,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=C(C(=O)O)C=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,5.98,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5546,O=C(O)C1=CC(C(=O)O)=CC(C(=O)O)=CC(C(=O)O)=C1,"InChI=1S/C12H8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,4.5,,Conditions not stated,E3bg,Uncertain,L22,,,"Cyclooctatetraene-1,3,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5547,Oc1ccccc1-c1ccccc1,"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",pKa1,10.01,20,"C=0.0001, mixed constant",O5,Approximate,M128,,,Biphenyl-2-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5547,Oc1ccccc1-c1ccccc1,"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H",pKa1,11.27,,"C=0.0001, mixed constant",E,,D49,,,Biphenyl-2-ol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5548,O=C(O)Cc1cccc2ccccc12,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",pKa1,4.23,25,C=0.002,E3bg,Approximate,B154,,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5548,O=C(O)Cc1cccc2ccccc12,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",pKa1,4.22,20,I=0.0005,E3bg,Approximate,P31,,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5548,O=C(O)Cc1cccc2ccccc12,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",pKa1,4.04,20,I=1.0(KNO3),E3bg,Approximate,P31,,,"acetic acid, 2-(1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5549,O=C(O)Cc1ccc2ccccc2c1,"InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)",pKa1,4.3,25,C=0.002,E3bg,Approximate,B154,,,"acetic acid, 2-(2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5550,Oc1ccccc1-c1ccccc1O,"InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H",pKa1,7.56,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5550,Oc1ccccc1-c1ccccc1O,"InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H",pKa2,11.8,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant5550,Oc1ccccc1-c1ccccc1O,"InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H",pKa1,7.56,25,C=0.0001,O5,Approximate,G31,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5550,Oc1ccccc1-c1ccccc1O,"InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H",pKa1,8.36,25,C=0.0001,O5,Approximate,G31,,,"Biphenyl-2,2'-diol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed),D2O +serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.034,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,2.776,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,2.854,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.227,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.334,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5551,Cc1ccc2ccccc2c1C(=O)O,"InChI=1S/C12H10O2/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.409,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5552,Cc1cc(C(=O)O)c2ccccc2c1,"InChI=1S/C12H10O2/c1-8-6-9-4-2-3-5-10(9)11(7-8)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.72,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5553,COC(=O)c1cc(O)cc2ccccc12,"InChI=1S/C12H10O3/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7,13H,1H3",pKa1,8.88,25,C=0.001,O5,Approximate,B155,,,Methyl 3-hydroxy-1-naphthocarboxylate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5554,COC(=O)c1cc(O)c2ccccc2c1,"InChI=1S/C12H10O3/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h2-7,13H,1H3",pKa1,8.75,25,C=0.001,O5,Approximate,B155,,,Methyl 4-hydroxy-2-naphthocarboxylate,"['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5555,COc1ccc(C(=O)O)c2ccccc12,"InChI=1S/C12H10O3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3,(H,13,14)",pKa1,4.31,25,,O5,Uncertain,C79,,,"1-Naphthoic acid, 4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5556,COc1cc2ccccc2cc1C(=O)O,"InChI=1S/C12H10O3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H,13,14)",pKa1,3.8,25,C=0.00004 to 0.00007,C1,Uncertain,B123,,,"2-Naphthoic acid, 3-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5557,Oc1ccc(-c2ccc(O)cc2O)c(O)c1,"InChI=1S/C12H10O4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6,13-16H",pKa1,7.44,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"2,2',4,4'-Biphenyltetrol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5557,Oc1ccc(-c2ccc(O)cc2O)c(O)c1,"InChI=1S/C12H10O4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6,13-16H",pKa2,10.1,20,"C=0.02, mixed constants",E3bg,Approximate,M128,,,"2,2',4,4'-Biphenyltetrol","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5558,CC(=O)c1c(O)ccc2c(C)cc(=O)oc12,"InChI=1S/C12H10O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,14H,1-2H3",pKa1,7.17,25,C=0.0001,O5,Approximate,M63,,,"2H-Chromen-2-one, 8-acetyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5559,Cc1cc(=O)oc2cc(O)c(CC(=O)O)cc12,"InChI=1S/C12H10O5/c1-6-2-12(16)17-10-5-9(13)7(3-8(6)10)4-11(14)15/h2-3,5,13H,4H2,1H3,(H,14,15)",pKa2,8.09,25,C=0.0001,O5,Approximate,M63,,,"acetic acid, 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5560,CCc1cc2c(C)cc(=O)oc2cc1O,"InChI=1S/C12H12O3/c1-3-8-5-9-7(2)4-12(14)15-11(9)6-10(8)13/h4-6,13H,3H2,1-2H3",pKa1,8.01,25,C=0.0001,O5,Approximate,M63,,,"2H-Chromen-2-one, 6-ethyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5561,CC#CC#CC=C=CC(O)CCC(=O)O,"InChI=1S/C12H12O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h6,8,11,13H,9-10H2,1H3,(H,14,15)",pKa1,4.9,,Conditions not stated,O5(?),Uncertain,B169c,,,"dodeca-5,6-diene-8,10-diynoic acid, 4-hydroxy-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Odyssic acid,serjeant,,A,, +serjeant5562a,C[C@@]1([C@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O,"InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12-/m0/s1",pKa1,3.84,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5562a,C[C@@]1([C@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O,"InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12-/m0/s1",pKa2,6.28,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5562b,C[C@@]1([C@@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O,"InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12+/m0/s1",pKa1,3.61,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5562b,C[C@@]1([C@@](C1)(C(=O)O)C1=CC=CC=C1)C(=O)O,"InChI=1S/C12H12O4/c1-11(9(13)14)7-12(11,10(15)16)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/t11-,12+/m0/s1",pKa2,5.33,20,,E3bg,Approximate,M12,,,"1,2-Cyclopropanedicarboxylic acid, 1-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5563,O=C(O)c1ccc(C2CCCC2)cc1,"InChI=1S/C12H14O2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9H,1-4H2,(H,13,14)",pKa1,4.21,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-cyclopentyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5564a,CC(=CC(=O)O)c1cc(C)cc(C)c1O,"InChI=1S/C12H14O3/c1-7-4-9(3)12(15)10(5-7)8(2)6-11(13)14/h4-6,15H,1-3H3,(H,13,14)",pKa1,4.54,30,Estimated value of mixed constant,,Uncertain,H37,,,"2-Butenoic acid, 3-(2-hydroxy-3,5-dimethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5565,CCOC(=O)C(C(C)=O)c1ccccc1,"InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3",pKa1,10.43,25.7,,O5,Uncertain,R53,,,Ethyl 3-oxo-2-phenylbutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5565,CCOC(=O)C(C(C)=O)c1ccccc1,"InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3",pKa1,10.55,20.4,,E3bg,Uncertain,R53,,,Ethyl 3-oxo-2-phenylbutanoate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5566,CCOC(=O)CC(=O)c1ccc(C)cc1,"InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3",pKa1,10.73,20,,O5,Approximate,E26,,,Ethyl 3-oxo-3-(p-tolyl)propanoate,"['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5567,CC(CC(=O)O)(Cc1ccccc1)C(=O)O,"InChI=1S/C12H14O4/c1-12(11(15)16,8-10(13)14)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)",pKa1,4.14,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-benzyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5567,CC(CC(=O)O)(Cc1ccccc1)C(=O)O,"InChI=1S/C12H14O4/c1-12(11(15)16,8-10(13)14)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)",pKa2,6.49,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-benzyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5568,CCC(CC(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-2-12(11(15)16,8-10(13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16)",pKa1,3.47,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5568,CCC(CC(=O)O)(C(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-2-12(11(15)16,8-10(13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14)(H,15,16)",pKa2,6.52,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5569,COC(=O)C(C)(CC(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-12(8-10(13)14,11(15)16-2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)",pKa1,4.46,20,,E3bg,Approximate,F28,,,"butanoic acid, 3-methoxycarbonyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5570,COC(=O)CC(C)(C(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-12(11(14)15,8-10(13)16-2)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,14,15)",pKa1,4.15,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-methyl-4-oxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5571,CCOC(=O)CC(=O)c1ccc(OC)cc1,"InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3",pKa1,11.12,20,,O5,Approximate,E26,,,Ethyl 3-(p-methoxyphenyl)-3-oxopropanoate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5572,CC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)",pKa1,4.12,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5572,CC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16)",pKa2,6.17,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-methyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5573,CCC(C(=O)O)(C(=O)O)c1cccc(C)c1,"InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.21,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(3-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5573,CCC(C(=O)O)(C(=O)O)c1cccc(C)c1,"InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.24,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(3-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5574,CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1,"InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.26,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5574,CCC(C(=O)O)(C(=O)O)c1ccc(C)cc1,"InChI=1S/C12H14O4/c1-3-12(10(13)14,11(15)16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.29,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5575,CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1,"InChI=1S/C12H14O5/c1-3-12(10(13)14,11(15)16)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.24,25,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5575,CCC(C(=O)O)(C(=O)O)c1ccc(OC)cc1,"InChI=1S/C12H14O5/c1-3-12(10(13)14,11(15)16)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,14)(H,15,16)",pKa2,7.27,33,"C=0.005, I=0.1",E3bg,Approximate,F47,,,"propanedioic acid, 2-ethyl-2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,3.4,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,4.3,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,5.3,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5576,O=C(O)C1C=CC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H14O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h1-2,5-8H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,6.8,,Conditions not stated,E3bg,Very uncertain,L22,,,"3-Cyclooctene-1,2,5,7-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5577,CC(CCCC(=O)O)c1ccccc1,"InChI=1S/C12H16O2/c1-10(6-5-9-12(13)14)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,13,14)",pKa1,4.8,25,,E3bg,Uncertain,C57,,,"hexanoic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5578,CCCCc1ccc(C(O)C(=O)O)cc1,"InChI=1S/C12H16O3/c1-2-3-4-9-5-7-10(8-6-9)11(13)12(14)15/h5-8,11,13H,2-4H2,1H3,(H,14,15)",pKa1,3.58,25,"C=0.01, mixed constant",E3bg,Uncertain,K36,,,"acetic acid, 2-(4-butylphenyl)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5579,CCCC(=O)c1c(O)oc(CCC)cc1=O,"InChI=1S/C12H16O4/c1-3-5-8-7-10(14)11(12(15)16-8)9(13)6-4-2/h7,15H,3-6H2,1-2H3",pKa1,5.47,20,C=0.001-0.0025,E3bg,Approximate,A37,,,"4H-Pyran-4-one, 3-butyryl-2-hydroxy-6-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa1,3.5,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa2,4.45,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa3,5.2,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5580,O=C(O)C1CCC(C(=O)O)C(C(=O)O)CC(C(=O)O)C1,"InChI=1S/C12H16O8/c13-9(14)5-1-2-7(11(17)18)8(12(19)20)4-6(3-5)10(15)16/h5-8H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",pKa4,6.35,,Conditions not stated,E3bg,Very uncertain,L22,,,"Cyclooctane-1,2,4,6-tetracarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5581,CCCCc1cc(C)c(O)cc1C,"InChI=1S/C12H18O/c1-4-5-6-11-7-10(3)12(13)8-9(11)2/h7-8,13H,4-6H2,1-3H3",pKa1,10.74,20,,O5,Approximate,D30,,,"phenol, 4-butyl-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5582,Cc1cc(C)c(O)c(C(C)(C)C)c1,"InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3",pKa1,12.04,20,,O5,Approximate,D30,,,"phenol, 2-tert-butyl-4,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5583,CC(C)c1cccc(C(C)C)c1O,"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",pKa1,11.1,20,,O5,Approximate,D30,,,"phenol, 2,6-diisopropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5584,CCCc1ccc(O)c(CCC)c1,"InChI=1S/C12H18O/c1-3-5-10-7-8-12(13)11(9-10)6-4-2/h7-9,13H,3-6H2,1-2H3",pKa1,10.91,20,,O5,Approximate,D30,,,"phenol, 2,4-dipropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5585,CCCc1cccc(CCC)c1O,"InChI=1S/C12H18O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h5,8-9,13H,3-4,6-7H2,1-2H3",pKa1,11.25,20,,O5,Approximate,D30,,,"phenol, 2,6-dipropyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5586,CCc1c(O)ccc(C(C)C)c1C,"InChI=1S/C12H18O/c1-5-10-9(4)11(8(2)3)6-7-12(10)13/h6-8,13H,5H2,1-4H3",pKa1,10.85,20,2% ethanol,O5,Approximate,D29,,,"phenol, 2-ethyl-4-isopropyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5587,CCc1cc(C(C)C)c(O)cc1C,"InChI=1S/C12H18O/c1-5-10-7-11(8(2)3)12(13)6-9(10)4/h6-8,13H,5H2,1-4H3",pKa1,10.01,20,2% ethanol,O5,Approximate,D29,,,"phenol, 4-ethyl-2-isopropyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5588,CCCCCCc1ccccc1O,"InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3",pKa1,10.66,20,Extrapolated value,,Uncertain,D30,,,"phenol, 2-hexyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5589,O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1,"InChI=1S/C12H18O5/c13-9(14)11(5-1-2-6-11)17-12(10(15)16)7-3-4-8-12/h1-8H2,(H,13,14)(H,15,16)",pKa1,3.3,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,Oxybis(1-cyclopentanecarboxylic acid),"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5589,O=C(O)C1(OC2(C(=O)O)CCCC2)CCCC1,"InChI=1S/C12H18O5/c13-9(14)11(5-1-2-6-11)17-12(10(15)16)7-3-4-8-12/h1-8H2,(H,13,14)(H,15,16)",pKa2,6,20,C=0.005-0.01,"E3bg, R3c",Approximate,K47,,,Oxybis(1-cyclopentanecarboxylic acid),"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5590b,CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1,"InChI=1S/C12H20O4/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)",pKa1,4.29,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5590b,CC(C)(C)C1CCC(C(=O)O)C(C(=O)O)C1,"InChI=1S/C12H20O4/c1-12(2,3)7-4-5-8(10(13)14)9(6-7)11(15)16/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)",pKa2,6.08,25,"C=0.0005, mixed constants","E3bg, R3d",Approximate,S68,,,"1,2-Cyclohexanedicarboxylic acid, 4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,"InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)",pKa1,2.2,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,"InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)",pKa2,10.25,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,"InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)",pKa1,2.77,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant5591,CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C,"InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)",pKa2,10.92,25,racemic,E3bg,Approximate,G22,,,"butanedioic acid, 2,3-di-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,"InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",pKa1,3.39,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,"InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",pKa2,8.06,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,"InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",pKa1,4.29,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant5592,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)O,"InChI=1S/C12H22O4/c1-5-11(6-2,9(13)14)12(7-3,8-4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)",pKa2,8.5,25,,E3bg,Approximate,G22,,,"butanedioic acid, tetraethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant5593,CCCCCCCCCCCC(=O)O,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",pKa1,5.3,20,Titration of Na-salt-below c.m.c,E3bg,Uncertain,N42,,,Dodecanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Lauric acid,serjeant,,A,, +serjeant5594,CC1(C)CCC(C2CCC(C)(C)N2)N1,"InChI=1S/C12H24N2/c1-11(2)7-5-9(13-11)10-6-8-12(3,4)14-10/h9-10,13-14H,5-8H2,1-4H3",pKaH2,6.95,,Conditions not stated,E3bg,Uncertain,B144,,,"2,2'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5594,CC1(C)CCC(C2CCC(C)(C)N2)N1,"InChI=1S/C12H24N2/c1-11(2)7-5-9(13-11)10-6-8-12(3,4)14-10/h9-10,13-14H,5-8H2,1-4H3",pKaH1,10.3,,Conditions not stated,E3bg,Uncertain,B144,,,"2,2'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5595,CC1(C)CC(C2CCC(C)(C)N2)CN1,"InChI=1S/C12H24N2/c1-11(2)6-5-10(14-11)9-7-12(3,4)13-8-9/h9-10,13-14H,5-8H2,1-4H3",pKa1,9.2,5,Conditions not stated,E3bg,Uncertain,B144,,,"2,3'-Bipyrrolidine, 5,5,5',5'-tetramethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5596,O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1,"InChI=1S/C12H8N4O3/c17-8-6-13-9-10(14-8)16(12(19)15-11(9)18)7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,15,18,19)",pKa1,2.95,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5596,O=c1cnc2c(=O)[nH]c(=O)n(-c3ccccc3)c2[nH]1,"InChI=1S/C12H8N4O3/c17-8-6-13-9-10(14-8)16(12(19)15-11(9)18)7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,15,18,19)",pKa2,9.46,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5597,O=C(O)c1cc(=O)cc(-c2ccccc2)s1,"InChI=1S/C12H8O3S/c13-9-6-10(8-4-2-1-3-5-8)16-11(7-9)12(14)15/h1-7H,(H,14,15)",pKa1,2.59,25,,C1,Uncertain,S11,,,"4H-1-Thiapyran-2-carboxylic acid, 4-oxo-6-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5598,O=C(O)C(=O)C=S1SCC=C1c1ccccc1,"InChI=1S/C12H10O3S2/c13-10(12(14)15)8-17-11(6-7-16-17)9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)",pKa1,2.75,25,,C1,Uncertain,S11,,,"propanoic acid, 2-oxo-3-(5-phenyl-1,2-dithiacyclopent-4-en-1-ylidene)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5599,O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1,"InChI=1S/C12H8N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h1-7,15H",pKa1,3.848,25,C=0.00002,O5a,Approximate,R30,,,"biphenyl-2-ol, 3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5600,Oc1cc(-c2ccccc2)ccc1Cl,"InChI=1S/C12H9ClO/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,14H",pKa1,8.07,25,"C=0.0001-0.0002, I=0.1, 0.5% ethanol, mixed constant",O5,Approximate,S76,,,"biphenyl-3-ol, 4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,0.5% ethanol +serjeant5601,Oc1ccccc1-c1ccc(Br)cc1,"InChI=1S/C12H9BrO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8,14H",pKa1,10.96,,,E,,D49,,,"biphenyl-2-ol, 4'-bromo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5602,Oc1ccccc1-c1ccc(I)cc1,"InChI=1S/C12H9IO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8,14H",pKa1,10.92,,,E,,D49,,,"biphenyl-2-ol, 4'-iodo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5603,O=C1C=CC(=Nc2ccc(O)cc2)C=C1,"InChI=1S/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H",pKa1,8.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5604,O=[N+]([O-])c1ccc(-c2ccccc2O)cc1,"InChI=1S/C12H9NO3/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8,14H",pKa1,10.42,,,E,,D49,,,"biphenyl-2-ol, 4'-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5605,O=[N+]([O-])c1ccc(-c2ccccc2)cc1O,"InChI=1S/C12H9NO3/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H",pKa1,6.74,25,"C=0.00001-0.0001 I=0.1, mixed constant",O5,Approximate,H11,,,"biphenyl-3-ol, 4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5606,O=[N+]([O-])c1cc(-c2ccccc2)ccc1O,"InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H",pKa1,6.73,25,"C=0.0002, I=0.5, mixed constant",O5,Approximate,R15,,,"biphenyl-4-ol, 3-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5607,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cn1,"InChI=1S/C12H9N3O4/c16-12(17)9-3-1-2-4-10(9)14-11-6-5-8(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)",pKa1(NH),15.46,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 2-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5608,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,"InChI=1S/C12H9N3O4/c16-12(17)8-2-1-3-9(6-8)14-11-5-4-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)",pKa2(NH),14.59,20,"C=0.001 In aq. NaOH, H_ scale",O7,,H6,,,"benzoic acid, 3-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5609,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,"InChI=1S/C12H9N3O4/c16-12(17)8-1-3-9(4-2-8)14-11-6-5-10(7-13-11)15(18)19/h1-7H,(H,13,14)(H,16,17)",pKa2(NH),14.42,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(5-nitro-2-pyridyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5612,Oc1ccccc1/N=N/c1ccccc1O,"InChI=1S/C12H10N2O2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-8,15-16H/b14-13+",pKa1,7.8,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"phenol, 2-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Azobenzene-2,2'-diol",serjeant,,A,, +serjeant5612,Oc1ccccc1/N=N/c1ccccc1O,"InChI=1S/C12H10N2O2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16/h1-8,15-16H/b14-13+",pKa2,11.5,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"phenol, 2-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Azobenzene-2,2'-diol",serjeant,,A,, +serjeant5613,O=C(c1cccnc1)N(O)c1ccccc1,"InChI=1S/C12H10N2O2/c15-12(10-5-4-8-13-9-10)14(16)11-6-2-1-3-7-11/h1-9,16H",pKa1,8,not_stated,I=0.2(NaCl),E3bg,Uncertain,C72,,,"3-Pyridinecarbohydroxamic acid, N-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5614,CC1(c2ccccc2)C(=O)NC(=O)C1C#N,"InChI=1S/C12H10N2O2/c1-12(8-5-3-2-4-6-8)9(7-13)10(15)14-11(12)16/h2-6,9H,1H3,(H,14,15,16)",pKa1,6.2,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F9, F27",,,"2,5-Pyrrolidinedione, 3-cyano-4-methyl-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5615,O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1,"InChI=1S/C12H10N4O2/c17-11-9-10(14-12(18)15-11)16(7-13-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,17,18)",pKa1,5.81,20,C=0.001,E3bg,Approximate,P53,,,"purine-2,6(1H,3H)-dione, 9-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5616,Oc1ccc(N=Nc2ccccc2O)c(O)c1,"InChI=1S/C12H10N2O3/c15-8-5-6-10(12(17)7-8)14-13-9-3-1-2-4-11(9)16/h1-7,15-17H",pKa1,6.6,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5616,Oc1ccc(N=Nc2ccccc2O)c(O)c1,"InChI=1S/C12H10N2O3/c15-8-5-6-10(12(17)7-8)14-13-9-3-1-2-4-11(9)16/h1-7,15-17H",pKa2,8.7,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5616,Oc1ccc(N=Nc2ccccc2O)c(O)c1,"InChI=1S/C12H10N2O3/c15-8-5-6-10(12(17)7-8)14-13-9-3-1-2-4-11(9)16/h1-7,15-17H",pKa3,12.2,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5617,Nc1ccc(-c2ccccc2O)cc1,"InChI=1S/C12H11NO/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8,14H,13H2",pKa1(OH),11.48,,,E,,D49,,,"biphenyl-2-ol, 4'-amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5618,ON(N=Nc1ccccc1)c1ccccc1,"InChI=1S/C12H11N3O/c16-15(12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,16H",pKa1,11.41,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P91, P89",,,"triazen-3-ol, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5618,ON(N=Nc1ccccc1)c1ccccc1,"InChI=1S/C12H11N3O/c16-15(12-9-5-2-6-10-12)14-13-11-7-3-1-4-8-11/h1-10,16H",pKa1,11.55,25,C=0.001 (Solutions unstable),O5,Uncertain,R13,,,"triazen-3-ol, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5619,CC(=O)Nc1cc(O)cc2ccccc12,"InChI=1S/C12H11NO2/c1-8(14)13-12-7-10(15)6-9-4-2-3-5-11(9)12/h2-7,15H,1H3,(H,13,14)",pKa1,9.31,25,C=0.001,E3bg,Approximate,B155,,,"acetamide, N-(3-hydroxy-1-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5620,CC(=O)Nc1cc(O)c2ccccc2c1,"InChI=1S/C12H11NO2/c1-8(14)13-10-6-9-4-2-3-5-11(9)12(15)7-10/h2-7,15H,1H3,(H,13,14)",pKa1,8.87,25,C=0.001,E3bg,Approximate,B155,,,"acetamide, N-(4-hydroxy-2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5621,Cc1ccnc(N=Nc2ccc(O)cc2O)c1,"InChI=1S/C12H11N3O2/c1-8-4-5-13-12(6-8)15-14-10-3-2-9(16)7-11(10)17/h2-7,16-17H,1H3",pKa1,11.38,not_stated,Mixed constant for ortho-OH,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(4-methyl-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5622,Cc1ccc(N=Nc2ccc(O)cc2O)nc1,"InChI=1S/C12H11N3O2/c1-8-2-5-12(13-7-8)15-14-10-4-3-9(16)6-11(10)17/h2-7,16-17H,1H3",pKa1,11.38,not_stated,Mixed constant for ortho-OH,O5,Uncertain,B182,,,"1,3-Benzenediol, 4-(5-methyl-2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5623,O=P(O)(c1ccccc1)c1ccccc1,"InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)",pKa1,1.72,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K55,,,Diphenylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20+2, +serjeant5623,O=P(O)(c1ccccc1)c1ccccc1,"InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)",pKa1,2.32,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Diphenylphosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,7% ethanol +serjeant5625,O=P(O)(Oc1ccccc1)c1ccccc1,"InChI=1S/C12H11O3P/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H,(H,13,14)",pKa1,0.68,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K55,,,Phenyl hydrogen phenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+2, +serjeant5626,CCOC(=O)c1c(-c2ccccc2)[nH]oc1=O,"InChI=1S/C12H11NO4/c1-2-16-11(14)9-10(13-17-12(9)15)8-6-4-3-5-7-8/h3-7,13H,2H2,1H3",pKa1,1.86,25,"I=1(NaClO4), mixed constant",E3bg,Uncertain,D7,,,"Ethyl 2,5-dihydro-5-oxo-3-phenylisoxazole-4-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5627,O=C(O)C1CCNC1,"InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)",pKa1(COOH),3.02,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,3-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant5627,O=C(O)C1CCNC1,"InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)",pKa1(NH),8.96,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,3-Pyrrolidinecarboxylic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed),4% ethanol +serjeant5628,Cc1[nH]c(=O)n(Cc2ccccc2)c(=O)c1[N+](=O)[O-],"InChI=1S/C12H11N3O4/c1-8-10(15(18)19)11(16)14(12(17)13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,17)",pKa1,6.47,23.5,,O5,Uncertain,B83,,,"pyrimidine-2,4(1H,3H)-dione, 3-benzyl-6-methyl-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5629,O=P(O)(Oc1ccccc1)Oc1ccccc1,"InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14)",pKa1,0.26,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Diphenyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20+2, +serjeant5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,"InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,1.61,25,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,,AH,, +serjeant5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,"InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,2.2,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,,A,25 (assumed), +serjeant5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,"InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,3.18,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,,A,25 (assumed), +serjeant5630,O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(O)cc1C(=O)O,"InChI=1S/C12H11NO9/c14-8-2-5(11(19)20)7(1-6(8)12(21)22)13(3-9(15)16)4-10(17)18/h1-2,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa3,8.61,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,U8,,,"3-Azapentanedioic acid, 3-(2,5-dicarboxy-4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2,5-dicarboxy-4-hydroxyphenyl)",serjeant,,A,25 (assumed), +serjeant5631,S=P(S)(c1ccccc1)c1ccccc1,"InChI=1S/C12H11PS2/c14-13(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,14,15)",pKa1,1.75,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Bis(phenyl)phosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.441,25,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.41,25,Conditions not stated,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.29,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.3,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.594,15,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.516,20,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.375,30,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.314,35,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.254,40,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.184,45,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5632,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,7.129,50,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-phenyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phenobarbitone,serjeant,,A,, +serjeant5633,CC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C12H12N2O3/c1-12(7-5-3-2-4-6-7)8(9(13)15)10(16)14-11(12)17/h2-6,8H,1H3,(H2,13,15)(H,14,16,17)",pKa1,7.69,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-methyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5634,CCC1(c2ccc([N+](=O)[O-])cc2)CC(=O)NC1=O,"InChI=1S/C12H12N2O4/c1-2-12(7-10(15)13-11(12)16)8-3-5-9(6-4-8)14(17)18/h3-6H,2,7H2,1H3,(H,13,15,16)",pKa1,8.49,not_stated,4% ethanol,E3bg,Uncertain,F27,,,"2,5-Pyrrolidinedione, 3-ethyl-3-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5636,CC1(Cc2ccccc2)CC(=O)NC1=O,"InChI=1S/C12H13NO2/c1-12(8-10(14)13-11(12)15)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14,15)",pKa1,9.3,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3-benzyl-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5637,CCC1(c2ccccc2)CC(=O)NC1=O,"InChI=1S/C12H13NO2/c1-2-12(8-10(14)13-11(12)15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,15)",pKa1,8.76,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3-ethyl-3-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,4% ethanol +serjeant5638,CC(=O)C(C(C)=O)C(=O)Nc1ccccc1,"InChI=1S/C12H13NO3/c1-8(14)11(9(2)15)12(16)13-10-6-4-3-5-7-10/h3-7,11H,1-2H3,(H,13,16)",pKa1,6.81,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-acetyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol +serjeant5639b,C(C)(=O)NC1=CC=C(C=C1)[C@H]1[C@@H](C1)C(=O)O,"InChI=1S/C12H13NO3/c1-7(14)13-9-4-2-8(3-5-9)10-6-11(10)12(15)16/h2-5,10-11H,6H2,1H3,(H,13,14)(H,15,16)/t10-,11+/m0/s1",pKa1,4.57,25,C=0.0008,E3bg,Approximate,T55,,,"cyclopropanecarboxylic acid, 2-(4-acetylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa1,1.9,25,I=0.1(KNO3),E3bg,Uncertain,A62,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,A,, +serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa2,7.89,25,I=0.1(KNO3),E3bg,Approximate,A62,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,A,25 (assumed), +serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKaH1,1.25,25,"C=0.005, I=0.1 (KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,AH,, +serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa1,1.85,25,"C=0.005, I=0.1 (KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,A,, +serjeant5640,O=C(O)CN(CC(=O)O)CC(=O)c1ccccc1,"InChI=1S/C12H13NO5/c14-10(9-4-2-1-3-5-9)6-13(7-11(15)16)8-12(17)18/h1-5H,6-8H2,(H,15,16)(H,17,18)",pKa2,8.02,25,"C=0.005, I=0.1 (KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-benzoylmethyl-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-benzoylmethyl",serjeant,,A,, +serjeant5641,O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)",pKaH1,3.49,20,C=0.01,E3bg,Uncertain,A16,,,"pentanedioic acid, 2-benzoylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5641,O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)",pKa1,4.99,20,C=0.01,E3bg,Uncertain,A16,,,"pentanedioic acid, 2-benzoylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5642,COc1ccccc1C1CN(O)C(=O)C1C(=O)O,"InChI=1S/C12H13NO5/c1-18-9-5-3-2-4-7(9)8-6-13(17)11(14)10(8)12(15)16/h2-5,8,10,17H,6H2,1H3,(H,15,16)",pKa1,2.5,,Conditions not stated,E3bg,Uncertain,B102,,,"3-Pyrrolidinecarboxylic acid, 1-hydroxy-4-(2-methoxyphenyl)-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5642,COc1ccccc1C1CN(O)C(=O)C1C(=O)O,"InChI=1S/C12H13NO5/c1-18-9-5-3-2-4-7(9)8-6-13(17)11(14)10(8)12(15)16/h2-5,8,10,17H,6H2,1H3,(H,15,16)",pKa2,7.2,,Conditions not stated,E3bg,Uncertain,B102,,,"3-Pyrrolidinecarboxylic acid, 1-hydroxy-4-(2-methoxyphenyl)-2-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5643,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1,"InChI=1S/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)",pKaH1,1.45,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5643,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1,"InChI=1S/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)",pKa1,2.39,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5643,O=C(O)CN(CC(=O)O)C(C(=O)O)c1ccccc1,"InChI=1S/C12H13NO6/c14-9(15)6-13(7-10(16)17)11(12(18)19)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,14,15)(H,16,17)(H,18,19)",pKa2,9.26,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5644,CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H13NO6/c1-2-12(11(16)17,7-10(14)15)8-3-5-9(6-4-8)13(18)19/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)",pKa1,3.3,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5644,CCC(CC(=O)O)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H13NO6/c1-2-12(11(16)17,7-10(14)15)8-3-5-9(6-4-8)13(18)19/h3-6H,2,7H2,1H3,(H,14,15)(H,16,17)",pKa2,5.92,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-ethyl-2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5645,COC(=O)C(C)(CC(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H13NO6/c1-12(7-10(14)15,11(16)19-2)8-3-5-9(6-4-8)13(17)18/h3-6H,7H2,1-2H3,(H,14,15)",pKa1,4.27,20,,E3bg,Approximate,F28,,,"butanoic acid, 3-methoxycarbonyl-3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5646,COC(=O)CC(C)(C(=O)O)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C12H13NO6/c1-12(11(15)16,7-10(14)19-2)8-3-5-9(6-4-8)13(17)18/h3-6H,7H2,1-2H3,(H,15,16)",pKa1,3.7,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-methyl-2-(4-nitrophenyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5647,CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,"InChI=1S/C12H13NO6/c1-12(11(16)17,7-10(14)15)6-8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)",pKa1,4.01,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5647,CC(CC(=O)O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,"InChI=1S/C12H13NO6/c1-12(11(16)17,7-10(14)15)6-8-2-4-9(5-3-8)13(18)19/h2-5H,6-7H2,1H3,(H,14,15)(H,16,17)",pKa2,6.13,20,,E3bg,Approximate,F28,,,"butanedioic acid, 2-methyl-2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5648,CCc1cc2c(O)ccc(CC)c2s1,"InChI=1S/C12H14OS/c1-3-8-5-6-11(13)10-7-9(4-2)14-12(8)10/h5-7,13H,3-4H2,1-2H3",pKa1,9.56,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-4-ol, 2,7-diethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5649,CCc1ccc(O)c2sc(C)c(C)c12,"InChI=1S/C12H14OS/c1-4-9-5-6-10(13)12-11(9)7(2)8(3)14-12/h5-6,13H,4H2,1-3H3",pKa1,8.99,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]thiophene-7-ol, 4-ethyl-2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5650,Cc1cccc2[nH]cc(CC(N)C(=O)O)c12,"InChI=1S/C12H14N2O2/c1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)",pKa1(NH),16.9,25,"In aq. KOH, H_ scale",O7,Uncertain,Y3,,,"propanoic acid, 2-amino-3-(4-methylindol-3-yl) -","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,KOH +serjeant5651,COc1ccc2c(CC(N)C(=O)O)c[nH]c2c1,"InChI=1S/C12H14N2O3/c1-17-8-2-3-9-7(4-10(13)12(15)16)6-14-11(9)5-8/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)",pKa1(NH),16.7,25,"In aq. KOH, H_ scale",O7,Very uncertain,Y3,,,"propanoic acid, 2-amino-3-(6-methoxyindol-3-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,KOH +serjeant5652,Cn1c(=S)[nH]c2cc3c(cc21)CCCC3,"InChI=1S/C12H14N2S/c1-14-11-7-9-5-3-2-4-8(9)6-10(11)13-12(14)15/h6-7H,2-5H2,1H3,(H,13,15)",pKa1,10.78,20,C=0.000006 in 0.01M buffer,O5,Uncertain,B131,,,"1H-Naphtho[2,3-d]imidazole-2(3H)-thione, 5,6,7,8-tetrahydro-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5653,Oc1ccc(C2CCCCC2)cc1Cl,"InChI=1S/C12H15ClO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h6-9,14H,1-5H2",pKa1,8.66,25,"C=0.0001-0.0002, I=0.1, mixed +constant",O5,Approximate,S76,,,"phenol, 2-chloro-4-cyclohexyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5654,CCC(C(C)=O)C(=O)Nc1ccccc1,"InChI=1S/C12H15NO2/c1-3-11(9(2)14)12(15)13-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H,13,15)",pKa1,12.93,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-ethyl-3-oxo-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,v/v ethanol +serjeant5655,CCNc1nc(C)c2nc(C(=O)O)c(=O)n(CC)c2n1,"InChI=1S/C12H15N5O3/c1-4-13-12-14-6(3)7-9(16-12)17(5-2)10(18)8(15-7)11(19)20/h4-5H2,1-3H3,(H,19,20)(H,13,14,16)",pKa1,3.82,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-7,8-dihydro-4-methyl-7-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5656,CCOC(=O)[C-](C(=O)OCC)[n+]1ccccc1,"InChI=1S/C12H15NO4/c1-3-16-11(14)10(12(15)17-4-2)13-8-6-5-7-9-13/h5-9H,3-4H2,1-2H3",pKa1,5.56,not_stated,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(ethoxycarbonyl)pyridiniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5657,O=C(O)CCCC(=O)NOCc1ccccc1,"InChI=1S/C12H15NO4/c14-11(7-4-8-12(15)16)13-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)",pKaH1,4.7,,Conditions not stated,E3bg,Uncertain,A50,,,"pentanoic acid, 5-benzyloxyamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5657,O=C(O)CCCC(=O)NOCc1ccccc1,"InChI=1S/C12H15NO4/c14-11(7-4-8-12(15)16)13-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)(H,15,16)",pKa1,10.2,,Conditions not stated,E3bg,Uncertain,A50,,,"pentanoic acid, 5-benzyloxyamino-5-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5659,O=C(O)CN(CCOc1ccccc1)CC(=O)O,"InChI=1S/C12H15NO5/c14-11(15)8-13(9-12(16)17)6-7-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)",pKa3,8.49,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"3-Azapentanedioic acid, 3-(2-phenoxyethyl)-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Iminodiacetic acid, N-(2-phenoxyethyl)",serjeant,,A,, +serjeant5660,COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CN,"InChI=1S/C12H15N3O6/c1-21-12(18)8(14-11(17)6-13)4-7-2-3-10(16)9(5-7)15(19)20/h2-3,5,8,16H,4,6,13H2,1H3,(H,14,17)/t8-/m0/s1",pKa1(OH),7.5,not_stated,8M urea,O5,Uncertain,M42,,,Methyl 5-amino-2-(4-hydroxy-3-nitrobenzyl)-4-oxo-3-azapentanoate,"['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Glycyltyrosine methyl ester, 3-nitro",serjeant,,A,, +serjeant5661,CC(C)(C)c1ccc(SCC(=O)O)cc1,"InChI=1S/C12H16O2S/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)",pKa1,3.758,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-tert-butylphenyl)thio-",['manual_inconsistent'],1,,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.37,25,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.34,25,Conditions not stated,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.3,,Conditions not stated,O5,Uncertain,B189,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.494,15,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.435,20,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.301,30,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.229,35,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.147,40,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,8.066,45,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5662,CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",pKa1,7.972,50,Conditions not stated,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-1,5-dimethyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Hexobarbital,serjeant,,A,, +serjeant5663,CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,"InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)",pKa1,7.5,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(1-cyclohexen-1-yl)-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5665,CC(C)(C)c1ccc(S(=O)CC(=O)O)cc1,"InChI=1S/C12H16O3S/c1-12(2,3)9-4-6-10(7-5-9)16(15)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)",pKa1,2.773,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-tert-butylphenyl)sulfinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5666,CC(C)(C)c1ccc(S(=O)(=O)CC(=O)O)cc1,"InChI=1S/C12H16O4S/c1-12(2,3)9-4-6-10(7-5-9)17(15,16)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)",pKa1,2.598,25,C=0.01,E3bg,Approximate,P13,Value in mixed solvent is also given,,"acetic acid, 2-(4-tert-butylphenyl)sulfonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5667,Cc1ncc(CO)c(C=N[C@H](C(=O)O)[C@@H](C)O)c1O,"InChI=1S/C12H16N2O5/c1-6-11(17)9(8(5-15)3-13-6)4-14-10(7(2)16)12(18)19/h3-4,7,10,15-17H,5H2,1-2H3,(H,18,19)/t7-,10+/m1/s1",pKa1,9.89,25,"C=0.0001, I=1.0(KCl)",O5,Approximate,M111,,,"butanoic acid, 3-hydroxy-2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Pyridoxylidene-threonine,serjeant,,A,, +serjeant5671,CCNc1nc(C)c2c(n1)N(CC)C(O)=C(C(=O)O)N2,"InChI=1S/C12H17N5O3/c1-4-13-12-14-6(3)7-9(16-12)17(5-2)10(18)8(15-7)11(19)20/h15,18H,4-5H2,1-3H3,(H,19,20)(H,13,14,16)",pKa1,6.96,,Conditions not stated,,Uncertain,P58,,,"6-Pteridinecarboxylic acid, 8-ethyl-2-ethylamino-5,8-dihydro-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5672,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1",pKa1,4.5,22,,E3bg,Approximate,M53,,,"adenosine, N(6),N(6)-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5673,CC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)",pKaH1,3.08,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,N-Acetylglycylglycyl-L-histidine,serjeant,,AH,, +serjeant5673,CC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)",pKa1,7.18,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,N-Acetylglycylglycyl-L-histidine,serjeant,,A,, +serjeant5674,CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)17-9(2-8-3-13-6-16-8)12(22)15-5-11(20)21/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,22)(H,17,19)(H,20,21)",pKaH1,3.25,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Acetylglycyl-L-histidylglycine,serjeant,,AH,, +serjeant5674,CC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O,"InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)17-9(2-8-3-13-6-16-8)12(22)15-5-11(20)21/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,22)(H,17,19)(H,20,21)",pKa1,6.86,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Acetylglycyl-L-histidylglycine,serjeant,,A,, +serjeant5675,C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,"InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",pKa1,8.08,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-(1-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5676,C=C(C)CC1(CC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C12H18N2O3/c1-7(2)5-12(6-8(3)4)9(15)13-11(17)14-10(12)16/h8H,1,5-6H2,2-4H3,(H2,13,14,15,16,17)",pKa1,7.79,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-isobutyl-5-(2-methylallyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5677,NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)",pKaH2,3.02,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 11-amino-2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Glycylglycylglycyl-L-histidine,serjeant,,AH,, +serjeant5677,NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)",pKaH1,6.85,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 11-amino-2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Glycylglycylglycyl-L-histidine,serjeant,,AH,, +serjeant5677,NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C12H18N6O5/c13-2-9(19)15-4-10(20)16-5-11(21)18-8(12(22)23)1-7-3-14-6-17-7/h3,6,8H,1-2,4-5,13H2,(H,14,17)(H,15,19)(H,16,20)(H,18,21)(H,22,23)",pKa1,8.11,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 11-amino-2-(4-imidazolylmethyl)-4,7,10-trioxo-",['manual_inconsistent'],1,Glycylglycylglycyl-L-histidine,serjeant,,A,, +serjeant5679,CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C,"InChI=1S/C12H19N3O4/c1-3-13-11-7(2)5-15(12(18)14-11)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,14,18)/t8-,9+,10+/m0/s1",pKaH1,4.05,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4)-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5679,CCNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C,"InChI=1S/C12H19N3O4/c1-3-13-11-7(2)5-15(12(18)14-11)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,14,18)/t8-,9+,10+/m0/s1",pKa1,13,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4)-ethyl-5-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5680,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C,"InChI=1S/C12H19N3O4/c1-7-5-15(12(18)13-11(7)14(2)3)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,4,6H2,1-3H3/t8-,9+,10+/m0/s1",pKaH1,3.92,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4),N(4),5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5680,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C,"InChI=1S/C12H19N3O4/c1-7-5-15(12(18)13-11(7)14(2)3)10-4-8(17)9(6-16)19-10/h5,8-10,16-17H,4,6H2,1-3H3/t8-,9+,10+/m0/s1",pKa1,13,20,,O5,Uncertain,K65,,,"cytidine, 2'-deoxy-N(4),N(4),5-trimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5684,CCC(C)c1cnc(CC(C)C)c(=O)n1O,"InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3",pKa1,5.5,,Conditions not stated,E3bg,Uncertain,D59,,,"pyrazin-2(1H)-one, 6-sec-butyl-1-hydroxy-3-isobutyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Aspergillic acid,serjeant,,A,, +serjeant5685,CCC(C)(O)c1cnc(CC(C)C)c(=O)n1O,"InChI=1S/C12H20N2O3/c1-5-12(4,16)10-7-13-9(6-8(2)3)11(15)14(10)17/h7-8,16-17H,5-6H2,1-4H3",pKa1,4.9,,Conditions not stated,E3bg,Uncertain,D59,,,"pyrazin-2(1H)-one, 1-hydroxy-6-(1-hydroxy-1-methylpropyl)-3-isobutyl-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,"Aspergillic acid, hydroxy",serjeant,,A,, +serjeant5686,CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O,"InChI=1S/C12H20N2O3/c1-5-12(8(4)6-7(2)3)9(15)13-11(17)14-10(12)16/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16,17)",pKa1,8.14,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)trione, 5-(1,3-dimethylbutyl)-5-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5687,CCCCCCC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)",pKa1,7.79,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,1.9,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.45,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,9.05,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,10.66,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.96,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,10.35,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,Values in other inert salt solutions are also given,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,1.9,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.66,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,AH,20 (assumed), +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,9.07,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5690,O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,10.45,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'pubchem_nickname1', 'chemaxon_name1']",4,Tetramethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,1.8,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,AH,, +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.76,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,AH,20 (assumed), +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.84,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.47,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.84,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.47,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,AH,, +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.5,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,AH,, +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.67,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), +serjeant5691,O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.16,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"6-Oxa-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)","['chemaxon_name1', 'manual_only_one']",2,"(2,2'-Oxydiethylene)dinitrilotetraacetic acid",serjeant,,A,20 (assumed), +serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.2,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,AH,ca. 20, +serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,3.18,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,AH,ca. 20, +serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,7.52,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,A,ca. 20, +serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,9.26,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,A,ca. 20, +serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa3,11.24,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,A,ca. 20, +serjeant5692,O=C(O)CN(CC(=O)O)CC(O)C(O)CN(CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O10/c15-7(1-13(3-9(17)18)4-10(19)20)8(16)2-14(5-11(21)22)6-12(23)24/h7-8,15-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa4,11.79,20,I=0.1(KNO3),"E3bg, R3g",Uncertain,D74,,,"3,8-Diazadecanedioic acid, 3,8-bis(carboxymethyl)-5,6-dihydroxy-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,"2,3-Dihydroxytetramethylenedinitrilotetraacetic acid",serjeant,,A,ca. 20, +serjeant5693,CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H22N2O6/c1-2-3-4-13(7-10(15)16)5-6-14(8-11(17)18)9-12(19)20/h2-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKaH1,1.8,24.2,C=0.002,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Butyl(ethylenedinitrilo)triacetic acid),serjeant,,AH,, +serjeant5693,CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H22N2O6/c1-2-3-4-13(7-10(15)16)5-6-14(8-11(17)18)9-12(19)20/h2-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,6.64,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Butyl(ethylenedinitrilo)triacetic acid),serjeant,,A,24.2 (assumed), +serjeant5693,CCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H22N2O6/c1-2-3-4-13(7-10(15)16)5-6-14(8-11(17)18)9-12(19)20/h2-9H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,10.04,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-butyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Butyl(ethylenedinitrilo)triacetic acid),serjeant,,A,24.2 (assumed), +serjeant5694,O=C1C(Br)=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C1Br,"InChI=1S/C12H5Br4NO2/c13-7-1-5(2-8(14)11(7)18)17-6-3-9(15)12(19)10(16)4-6/h1-4,18H",pKa1,6.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(3,5-dibromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5695,O=C1C(Cl)=CC(=Nc2ccc(O)c(Cl)c2)C=C1Cl,"InChI=1S/C12H6Cl3NO2/c13-8-3-6(1-2-11(8)17)16-7-4-9(14)12(18)10(15)5-7/h1-5,17H",pKa1,5.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(3-chloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5696,O=C1C(Br)=CC(=Nc2ccc(O)c(Br)c2)C=C1Br,"InChI=1S/C12H6Br3NO2/c13-8-3-6(1-2-11(8)17)16-7-4-9(14)12(18)10(15)5-7/h1-5,17H",pKa1,5.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(3-bromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5697,O=C1C=CC(=Nc2c(Cl)cc(O)cc2Cl)C=C1,"InChI=1S/C12H7Cl2NO2/c13-10-5-9(17)6-11(14)12(10)15-7-1-3-8(16)4-2-7/h1-6,17H",pKa1,5.9,26,"I=0.1, mixed constant",O5,Approximate,A76,,,"2,5-Cyclohexadien-1-one, 4-(2,6-dichloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5698,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1,"InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H",pKa1,5.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5699,O=C1C=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C1,"InChI=1S/C12H7Br2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H",pKa1,5.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5700,Clc1ccc(Nc2c(Cl)cccc2Cl)c(Cl)c1,"InChI=1S/C12H7Cl4N/c13-7-4-5-11(10(16)6-7)17-12-8(14)2-1-3-9(12)15/h1-6,17H",pK(NH),12.53,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"diphenylamine, 2,4-dichloro-2',6'-dinitro-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant5701,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2S(=O)(=O)O)c([N+](=O)[O-])c1,"InChI=1S/C12H8N4O9S/c17-14(18)7-5-9(15(19)20)12(10(6-7)16(21)22)13-8-3-1-2-4-11(8)26(23,24)25/h1-6,13H,(H,23,24,25)",pKa2(NH),11.97,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5702,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,"InChI=1S/C12H8N4O9S/c17-14(18)8-5-10(15(19)20)12(11(6-8)16(21)22)13-7-2-1-3-9(4-7)26(23,24)25/h1-6,13H,(H,23,24,25)",pKa2(NH),10.28,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 3-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5703,O=C1NC(=S)SC1=C/C=C/c1ccccc1,"InChI=1S/C12H9NOS2/c14-11-10(16-12(15)13-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14,15)/b7-4+,10-8?",pKa1,7.68,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-cinnamylidene-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5704,O=C(CC(=O)c1ccc[se]1)c1ccccn1,"InChI=1S/C12H9NO2Se/c14-10(9-4-1-2-6-13-9)8-11(15)12-5-3-7-16-12/h1-7H,8H2",pKa1,8.55,25,I=0.1(NaClO4),,,E7,,,"1,3-Propanedione, 1-(2-pyridyl)-3-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room temp, +serjeant5705,O=P(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C12H9Cl2O2P/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,(H,15,16)",pKa1,1.68,not_stated,"C=0.005, I=0.025, mixed constant +7% ethanol",E3bg,Uncertain,M57,,,Bis(4-chlorophenyl)phosphinic acid,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,"constant +7% ethanol" +serjeant5706,O=P(O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,"InChI=1S/C12H9Cl2O4P/c13-9-1-5-11(6-2-9)17-19(15,16)18-12-7-3-10(14)4-8-12/h1-8H,(H,15,16)",pKa1,0.2,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4) +concentration constant",DIS,Uncertain,K56,,,Bis(4-chlorophenyl) hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20+2, +serjeant5707,O=[N+]([O-])c1ccc(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,"InChI=1S/C12H9N3O7S/c16-14(17)9-4-5-11(12(7-9)15(18)19)13-8-2-1-3-10(6-8)23(20,21)22/h1-7,13H,(H,20,21,22)",pKa1(NH),14.05,20,C=0.001. In aq. H_ scale,O7,Uncertain,H6,,,"benzenesulfonic acid, 3-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5708,O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)c([N+](=O)[O-])c1,"InChI=1S/C12H9N3O7S/c16-14(17)9-3-6-11(12(7-9)15(18)19)13-8-1-4-10(5-2-8)23(20,21)22/h1-7,13H,(H,20,21,22)",pKa2(NH),13.92,20,"C=0.001. In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 4-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5709,S=P(S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C12H9Cl2PS2/c13-9-1-5-11(6-2-9)15(16,17)12-7-3-10(14)4-8-12/h1-8H,(H,16,17)",pKa1,1.79,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K5, K6",,,Bis(4-chlorophenyl)phosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant5710,ON(N=Nc1ccccc1Cl)c1ccccc1,"InChI=1S/C12H10ClN3O/c13-11-8-4-5-9-12(11)14-15-16(17)10-6-2-1-3-7-10/h1-9,17H",pKa1,10.52,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(2-chlorophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5711,ON(N=Nc1ccc(Cl)cc1)c1ccccc1,"InChI=1S/C12H10ClN3O/c13-10-6-8-11(9-7-10)14-15-16(17)12-4-2-1-3-5-12/h1-9,17H",pKa1,10.72,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(4-chlorophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5712,ON(N=Nc1ccccc1)c1ccc(Cl)cc1,"InChI=1S/C12H10ClN3O/c13-10-6-8-12(9-7-10)16(17)15-14-11-4-2-1-3-5-11/h1-9,17H",pKa1,10.65,25,"C=0.00004, I=0.1(KCl), mixed constant",O1,Approximate,"P89, P91",,,"triazen-3-ol, 3-(4-chlorophenyl)-phenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5713,ON(N=Nc1ccc(Br)cc1)c1ccccc1,"InChI=1S/C12H10BrN3O/c13-10-6-8-11(9-7-10)14-15-16(17)12-4-2-1-3-5-12/h1-9,17H",pKa1,10.86,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(4-bromophenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5714,O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2)c1,"InChI=1S/C12H10N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h1-9,13H",pKa1,7.5,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 3-nitro-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5715,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C12H10N2O4S/c15-14(16)11-6-8-12(9-7-11)19(17,18)13-10-4-2-1-3-5-10/h1-9,13H",pKa1,7.42,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5716,O=[N+]([O-])c1cccc(NS(=O)(=O)c2ccccc2)c1,"InChI=1S/C12H10N2O4S/c15-14(16)11-6-4-5-10(9-11)13-19(17,18)12-7-2-1-3-8-12/h1-9,13H",pKa1,6.94,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(3-nitrophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5717,O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C12H10N2O4S/c15-14(16)11-8-6-10(7-9-11)13-19(17,18)12-4-2-1-3-5-12/h1-9,13H",pKa1,6.2,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(4-nitrophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5718,O=S(=O)(O)c1ccc(O)c(N=Nc2ccccc2)c1,"InChI=1S/C12H10N2O4S/c15-12-7-6-10(19(16,17)18)8-11(12)14-13-9-4-2-1-3-5-9/h1-8,15H,(H,16,17,18)",pKa1,7.53,not_stated,"C=0.00005, mixed constant",O5,Uncertain,M20,,,"benzenesulfonic acid, 4-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5719,O=[N+]([O-])c1ccc(P(=O)(O)Oc2ccccc2)cc1,"InChI=1S/C12H10NO5P/c14-13(15)10-6-8-12(9-7-10)19(16,17)18-11-4-2-1-3-5-11/h1-9H,(H,16,17)",pKa1,2.5,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Phenyl hydrogen p-nitrophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5720,O=[N+]([O-])c1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1,"InChI=1S/C12H10N2O5S/c15-14(16)10-6-7-11(12(8-10)20(17,18)19)13-9-4-2-1-3-5-9/h1-8,13H,(H,17,18,19)",pKa1(NH),15.74,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-anilino-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5721,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1,"InChI=1S/C12H10N2O5S/c15-11-6-3-9(7-12(11)16)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)",pKa2,7.62,20,"C=0.00002, I=0.1",O5,Uncertain,N27,,,"benzenesulfonic acid, 4-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, +serjeant5721,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1,"InChI=1S/C12H10N2O5S/c15-11-6-3-9(7-12(11)16)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)",pKa3,12.62,20,"C=0.00002, I=0.1",O5,Uncertain,N27,,,"benzenesulfonic acid, 4-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, +serjeant5722,O=[N+]([O-])c1ccc(Nc2ccccc2S(=O)(=O)O)cc1,"InChI=1S/C12H10N2O5S/c15-14(16)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)20(17,18)19/h1-8,13H,(H,17,18,19)",pKa1(NH),15.59,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzenesulfonic acid, 2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5723,O=[N+]([O-])c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1,"InChI=1S/C12H10N2O5S/c15-14(16)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)20(17,18)19/h1-8,13H,(H,17,18,19)",pKa1(NH),15.43,20,"C=0.001. In aq. NaOH, H_ scale",O7,,H6,,,"benzenesulfonic acid, 4-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5724,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,"InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,15-17H,(H,18,19,20)",pKa1,0.1,not_stated,"C=0.00001, I=1(KCl), mixed constant",O5,Uncertain,F24,,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5724,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,"InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,15-17H,(H,18,19,20)",pKa2,6.14,not_stated,"C=0.00001, mixed constants",O5,Uncertain,F24,,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5724,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)cc2O)c1,"InChI=1S/C12H10N2O6S/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16/h1-6,15-17H,(H,18,19,20)",pKa3,7.72,not_stated,"C=0.00001, mixed constants",O5,Uncertain,F24,,,"benzenesulfonic acid, 4-hydroxy-3-(2,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5725,Nc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,"InChI=1S/C12H10N4O6S/c13-8-1-3-12(4-2-8)23(21,22)14-9-5-10(15(17)18)7-11(6-9)16(19)20/h1-7,14H,13H2",pKa1(NH),6.19,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N-(3,5-dinitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,27+2, +serjeant5726,O=C(CS)Nc1ccc2ccccc2c1,"InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)",pKa1,8.52,,,SOL,,U13,,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Thionalide,serjeant,,A,, +serjeant5726,O=C(CS)Nc1ccc2ccccc2c1,"InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)",pKa1,8.39,,,SOL,,Y4,,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Thionalide,serjeant,,A,, +serjeant5726,O=C(CS)Nc1ccc2ccccc2c1,"InChI=1S/C12H11NOS/c14-12(8-15)13-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,15H,8H2,(H,13,14)",pKa1,8.21,,,,,P64,,,"acetamide, 2-mercapto-N-(2-naphthyl)-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Thionalide,serjeant,,A,, +serjeant5727,OP(=S)(c1ccccc1)c1ccccc1,"InChI=1S/C12H11OPS/c13-14(15,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,15)",pKa1,1.88,20,"C=0.005, 7% ethanol 82% thione tautomer",E3bg,Very uncertain,K6,,,Diphenylphosphinothioic O-acid,['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant5728,O=S(=O)(Nc1ccccc1)c1ccccc1,"InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H",pKa1,8.31,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5729,S=P(S)(Oc1ccccc1)Oc1ccccc1,"InChI=1S/C12H11O2PS2/c16-15(17,13-11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,16,17)",pKa1,1.81,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,"K6, K5",,,"O,O-Diphenyl hydrogen phosphorodithioate","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,7% ethanol +serjeant5730,O=P(S)(Oc1ccccc1)Oc1ccccc1,"InChI=1S/C12H11O3PS/c13-16(17,14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H,13,17)",pKa1,1.5,20,"C=0.005, 7% ethanol +80% thiol tautomer",E3bg,Very uncertain,K6,,,"O,O-Diphenyl S-hydrogen phosphorothioate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"7% ethanol +80%" +serjeant5731,O=P(O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1,"InChI=1S/C12H11N2O4P/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H2,16,17,18)",pKa1,6.4,,Conditions not stated,O5,Uncertain,K60,,,"phenylphosphonic acid, 4-(4-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5732,O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1,"InChI=1S/C12H11AsN2O4/c16-12-7-5-11(6-8-12)15-14-10-3-1-9(2-4-10)13(17,18)19/h1-8,16H,(H2,17,18,19)",pKa1,7.9,,Conditions not stated,O5,Uncertain,K60,,,"benzenearsonic acid, 4-(4-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5734,Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C12H11N3O4S/c13-9-1-7-12(8-2-9)20(18,19)14-10-3-5-11(6-4-10)15(16)17/h1-8,14H,13H2",pKa1(NH),6.97,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,27+2, +serjeant5735,O=S(=O)(O)c1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C12H11N3O4S/c16-15(11-4-2-1-3-5-11)14-13-10-6-8-12(9-7-10)20(17,18)19/h1-9,16H,(H,17,18,19)",pKa1(OH),9.99,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P91, P89",,,"triazen-3-ol, 3-phenyl-1-(4-sulfophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5736,CN(C)c1ccc(C=C2SC(=S)NC2=O)cc1,"InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)",pKa1,8.2,20,I=0.1(NaClO4),DIS,Uncertain,N17,,,"thiazolidin-4-one, 5-(4-dimethylaminobenzylidene)-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5737,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2",pKa1(NH),8.89,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-amino-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5737,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2",pKa1,8.07,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5738,Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C12H12N2O2S/c13-10-6-8-11(9-7-10)14-17(15,16)12-4-2-1-3-5-12/h1-9,14H,13H2",pKa1,9.05,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5739,CCC1(c2ccccc2)C(=O)NC(=S)NC1=O,"InChI=1S/C12H12N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,6.3,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidin-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-phenyl-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5740,CCC1(c2ccccc2)C(=O)NC(=[Se])NC1=O,"InChI=1S/C12H12N2O2Se/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",pKa1,6.02,,Conditions not stated,E3bg,Uncertain,M68,,,"pyrimidine-4,6(1H,5H)-dione, 5-ethyl-2,3-dihydro-5-phenyl-2-selenoxo-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5741,Nc1ccc(P(=O)(O)Oc2ccccc2)cc1,"InChI=1S/C12H12NO3P/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h1-9H,13H2,(H,14,15)",pKa1,4,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Phenyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5743,Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,"InChI=1S/C12H13N3O4S2/c13-9-4-6-11(7-5-9)21(18,19)15-10-2-1-3-12(8-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKa1(NH),7.81,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-aminosulfonylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, +serjeant5744,Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,"InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)",pKa1(NH),7.45,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-aminosulfonylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, +serjeant5745,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKaH1,1.6,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5745,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKa1,2.2,25,"C=0.005, I=0.1(KCl)",E3bg,Uncertain,S66,,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5745,O=C(O)CN(CC(=O)O)CC(=O)Nc1ccc(Br)cc1,"InChI=1S/C12H13BrN2O5/c13-8-1-3-9(4-2-8)14-10(16)5-15(6-11(17)18)7-12(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)(H,19,20)",pKa2,5.9,25,"C=0.005, I=0.1(KCl)",E3bg,Approximate,S66,,,"3-Azapentanedioic acid, 3-(4-bromophenylcarbamoyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5746,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,"InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",pK(SO2NH),7.49,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N(S)-(2,6-dimethylpyrimidin-4-yl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant5747,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",pK(SO2NH),7.51,20,"C=0.0025, I=0.1(KCl), mixed constant",E3bg,Approximate,W34,,,"benzenesulfonamide, 4-amino-N(S)-(4,6-dimethylpyrimidin-2-yl)-",['manual_inconsistent'],1,Diazil,serjeant,,other,, +serjeant5748,O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1,"InChI=1S/C12H14AsClO4/c14-10-3-1-9(2-4-10)13(7-5-11(15)16)8-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)",pKa1,4.17,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3,3'-Arsinodipropanoic acid, As-(4-chlorophenyl)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5748,O=C(O)CC[As](CCC(=O)O)c1ccc(Cl)cc1,"InChI=1S/C12H14AsClO4/c14-10-3-1-9(2-4-10)13(7-5-11(15)16)8-6-12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)",pKa2,5.08,20,I=0.1(KNO3),E3bg,Approximate,P38,,,"3,3'-Arsinodipropanoic acid, As-(4-chlorophenyl)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5750,CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,"InChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)",pKa1,7.12,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-cyclohex-1-enyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5750,CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,"InChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)",pKa2,11.8,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-cyclohex-1-enyl-5-ethyl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5751,O=[N+]([O-])c1ccc(P(=O)(O)OC2CCCCC2)cc1,"InChI=1S/C12H16NO5P/c14-13(15)10-6-8-12(9-7-10)19(16,17)18-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,16,17)",pKa1,2.6,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Cyclohexyl hydrogen 4-nitrophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5752a,Cl(=O)(=O)(=O)[O-].C[N+](C1=CC(=C(C=C1)O)\C=C/C(=O)O)(C)C,"InChI=1S/C12H15NO3.ClHO4/c1-13(2,3)10-5-6-11(14)9(8-10)4-7-12(15)16;2-1(3,4)5/h4-8H,1-3H3,(H-,14,15,16);(H,2,3,4,5)/b7-4-;",pKa1,3.43,30,"I=1.0(LiCl), mixed constant",O5,Approximate,H36,,,"N,N,N-Trimethyl-3-(2-carboxyvinyl)-4-hydroxyanilinium perchlorate","['OPSIN_name1', 'chemaxon_name1']",2,"Propenoic acid, 3-(2-hydroxy-5-trimethylammonio)phenyl-, perchlorate",serjeant,,A,, +serjeant5753,C=C(Br)CC1(C(CC)CC)C(=O)NC(=O)NC1=O,"InChI=1S/C12H17BrN2O3/c1-4-8(5-2)12(6-7(3)13)9(16)14-11(18)15-10(12)17/h8H,3-6H2,1-2H3,(H2,14,15,16,17,18)",pKa1,7.7,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-bromoallyl)-5-(1-ethylpropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5754,Cc1ncc(CO)c(C=NC(C(=O)O)C(C)OP(=O)(O)O)c1O,"InChI=1S/C12H17N2O8P/c1-6-11(16)9(8(5-15)3-13-6)4-14-10(12(17)18)7(2)22-23(19,20)21/h3-4,7,10,15-16H,5H2,1-2H3,(H,17,18)(H2,19,20,21)",pKa1,10.48,25,"C=0.0001, I=1.0(KCl), pK of aldimine",O5,Approximate,M111,,,"butanoic acid, 2-(3-hydroxy-5-hydroxymethyl-2-methylpyridin-4-yl)methyleneamino-3-phosphonooxy-","['OPSIN_name1', 'chemaxon_name1']",2,Pyridoxylidene-O-phosphotreonine,serjeant,,A,, +serjeant5755,CN1CC[NH+](C(=O)c2ccc(N)cc2)CC1.[Cl-],"InChI=1S/C12H17N3O.ClH/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10;/h2-5H,6-9,13H2,1H3;1H",pKa1,8.9,25,,E3bg,Uncertain,F35a,,,"1-Piperazinium chloride, 1-(p-aminobenzoyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5756,C[N+](C)(C)c1cccc(CCC(=O)O)c1.[I-],"InChI=1S/C12H17NO2.HI/c1-13(2,3)11-6-4-5-10(9-11)7-8-12(14)15;/h4-6,9H,7-8H2,1-3H3;1H",pKa1,4.17,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"N,N,N-Trimethyl 3-(2-carboxyethyl)anilinium iodide",['manual_inconsistent'],1,"Propanoic acid, 3-(3-trimethylammoniophenyl)-, iodide",serjeant,,A,, +serjeant5757,C[N+](C)(C)c1ccc(CCC(=O)O)cc1.[I-],"InChI=1S/C12H17NO2.HI/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15;/h4-5,7-8H,6,9H2,1-3H3;1H",pKa1,4.22,25,,E3ag,Approximate,H48,Values in mixed solvents are also given,,"N,N,N-Trimethyl 4-(2-carboxyethyl)anilinium iodide",['manual_inconsistent'],1,"Propanoic acid, 3-(4-trimethylammoniophenyl)-, iodide",serjeant,,A,, +serjeant5759,Nc1ccc(P(=O)(O)OC2CCCCC2)cc1,"InChI=1S/C12H18NO3P/c13-10-6-8-12(9-7-10)17(14,15)16-11-4-2-1-3-5-11/h6-9,11H,1-5,13H2,(H,14,15)",pKa1,3.9,not_stated,Mixed constant,E3d,Very uncertain,B175,,,Cyclohexyl hydrogen 4-aminophenylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5760,CN(C)Cc1cc(Cl)cc(CN(C)C)c1O,"InChI=1S/C12H19ClN2O/c1-14(2)7-9-5-11(13)6-10(12(9)16)8-15(3)4/h5-6,16H,7-8H2,1-4H3",pKa1,5.2,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5761,CN(C)Cc1cc(F)cc(CN(C)C)c1O,"InChI=1S/C12H19FN2O/c1-14(2)7-9-5-11(13)6-10(12(9)16)8-15(3)4/h5-6,16H,7-8H2,1-4H3",pKa1,5.77,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-fluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5762,C[N+](C)(CCC(=O)NO)Cc1ccccc1.[Br-],"InChI=1S/C12H18N2O2.BrH/c1-14(2,9-8-12(15)13-16)10-11-6-4-3-5-7-11;/h3-7H,8-10H2,1-2H3,(H-,13,15,16);1H",pKa1,8.4,25,"C=0.02, I=0.1(KCl), mixed constant",E3bg,Uncertain,M66,,,"N-Benzyl N,N-dimethyl 2-(hydroxycarbamoyl)ethylammonium bromide",['manual_inconsistent'],1,"Propanohydroxamic acid, 3-(N-benzyl-N,N-dimethylammonio)-, bromide",serjeant,,A,25(?), +serjeant5763,C[N+](C)(C)CCCc1ccccc1O.I,"InChI=1S/C12H19NO.HI/c1-13(2,3)10-6-8-11-7-4-5-9-12(11)14;/h4-5,7,9H,6,8,10H2,1-3H3;1H/p+1",pKa1,9.78,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 2-(3-N,N,N-trimethylammoniopropyl)-, iodide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5764,C[N+](C)(C)CCCc1cccc(O)c1.I,"InChI=1S/C12H19NO.HI/c1-13(2,3)9-5-7-11-6-4-8-12(14)10-11;/h4,6,8,10H,5,7,9H2,1-3H3;1H/p+1",pKa1,9.64,25,"I=0.1(KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 3-(3-N,N,N-trimethylammoniopropyl)-, iodide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5765,C[N+](C)(C)CCCc1ccc(O)cc1.I,"InChI=1S/C12H19NO.HI/c1-13(2,3)10-4-5-11-6-8-12(14)9-7-11;/h6-9H,4-5,10H2,1-3H3;1H/p+1",pKa1,9.8,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,E20,,,"phenol, 4-(3-N,N,N-trimethylammoniopropyl)-, iodide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,1.8,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.52,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.47,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.42,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.1,20,"I=1.0((Me)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.5,20,"I=1.0((Me)4NCl), concentration constants",E3bh,Uncertain,A55,Values in other inert salt solutions are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.29,20,"I=1.0((Me)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.29,20,"I=1.0((Me)4NCl), concentration constants",E3bh,Approximate,A55,Values in other inert salt solutions are also given,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,1.8,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,, +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2.52,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,AH,20 (assumed), +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.38,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), +serjeant5766,O=C(O)CN(CCSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.42,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"6-Thia-3,9-diazaundecanedioic acid, 3,9-bis(carboxymethyl)- ((2,2'-Thiodiethylene)dinitrilotetraacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,20 (assumed), +serjeant5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH2,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Dithiodiethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.53,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Dithiodiethylenedinitrilotetraacetic acid,serjeant,,AH,20 (assumed), +serjeant5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa1,8.24,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Dithiodiethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5767,O=C(O)CN(CCSSCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C12H20N2O8S2/c15-9(16)5-13(6-10(17)18)1-3-23-24-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",pKa2,9.23,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"6,7-Dithia-3,10-diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Dithiodiethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant5769,CCCCOP(=O)(NP(=O)(OCC)OCC)OCCCC,"InChI=1S/C12H29NO6P2/c1-5-9-11-18-21(15,19-12-10-6-2)13-20(14,16-7-3)17-8-4/h5-12H2,1-4H3,(H,13,14,15)",pKa1,4.73,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O,O-Diethyl phosphoramidate, N-dibutoxyphosphinyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,7% ethanol +serjeant5770,CC(C)OP(=O)(NP(=O)(OC(C)C)OC(C)C)OC(C)C,"InChI=1S/C12H29NO6P2/c1-9(2)16-20(14,17-10(3)4)13-21(15,18-11(5)6)19-12(7)8/h9-12H,1-8H3,(H,13,14,15)",pKa1,6.32,20,"C=0.005, 7% ethanol, mixed constant",E3bg,Uncertain,G19,,,"O,O-Diisopropyl phosphoramidate N-diisopropoxyphosphinyl-",['manual_no_smiles'],1,,serjeant,,A,,7% ethanol +serjeant5771,OP(=S)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,"InChI=1S/C12H9Cl2OPS/c13-9-1-5-11(6-2-9)16(15,17)12-7-3-10(14)4-8-12/h1-8H,(H,15,17)",pKa1,1.6,20,"C=0.005, 7% ethanol 54% thiol tautomer",E3bg,Very uncertain,K6,,,Bis(4-chlorophenyl)phosphinothioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant5772,O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c(S(=O)(=O)O)c1,"InChI=1S/C12H9ClN2O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,(H,18,19,20)",pKa1(NH),15.55,20,"C=0.001 +In aq. NaOH, H_ scale",O7,,H6,,,"benzenesulfonic acid, 2-(4-chloroanilino)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5773,O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1,"InChI=1S/C12H9BrN2O5S/c13-9-5-11(16)12(17)6-10(9)15-14-7-1-3-8(4-2-7)21(18,19)20/h1-6,16-17H,(H,18,19,20)",pKa2,6.72,20,I=0.1,O5,Uncertain,B32,,,"benzenesulfonic acid, 4-(2-bromo-4,5-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5773,O=S(=O)(O)c1ccc(N=Nc2cc(O)c(O)cc2Br)cc1,"InChI=1S/C12H9BrN2O5S/c13-9-5-11(16)12(17)6-10(9)15-14-7-1-3-8(4-2-7)21(18,19)20/h1-6,16-17H,(H,18,19,20)",pKa3,11.9,20,I=0.1,O5,Uncertain,B32,,,"benzenesulfonic acid, 4-(2-bromo-4,5-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5774,O=S(=O)(Nc1ccccc1)c1ccc(Cl)cc1,"InChI=1S/C12H10ClNO2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H",pKa1,7.98,20,"C=0.0001, I=0.1 (KCl)., mixed constant",O5,Approximate,V33,,,"benzenesulfonamide, 4-chloro-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5775,O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1,"InChI=1S/C12H10ClNO2S/c13-10-6-8-11(9-7-10)14-17(15,16)12-4-2-1-3-5-12/h1-9,14H",pKa1,7.93,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(4-chlorophenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5776,Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1,"InChI=1S/C12H10Cl2N2O2S/c13-8-5-9(14)7-11(6-8)16-19(17,18)12-3-1-10(15)2-4-12/h1-7,16H,15H2",pKa1(NH),7.54,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3,5-dichlorophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, +serjeant5777,Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2)cc1,"InChI=1S/C12H10ClN3O4S/c13-8-5-10(7-11(6-8)16(17)18)15-21(19,20)12-3-1-9(14)2-4-12/h1-7,15H,14H2",pKa1(NH),6.92,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-chloro-5-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, +serjeant5778,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1,"InChI=1S/C12H10ClN3O4S/c13-11-6-3-9(7-12(11)16(17)18)15-21(19,20)10-4-1-8(14)2-5-10/h1-7,15H,14H2",pKa1(NH),7.16,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-chloro-3-nitrophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, +serjeant5779,Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1,"InChI=1S/C12H11ClN2O2S/c13-9-2-1-3-11(8-9)15-18(16,17)12-6-4-10(14)5-7-12/h1-8,15H,14H2",pKa1(NH),8.28,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-chlorophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, +serjeant5780,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,"InChI=1S/C12H11ClN2O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,14H2",pKa1(NH),8.56,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-chlorophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,27+2, +serjeant5781,N#CC(=CC=CC(C#N)=C(C#N)C#N)C(C#N)C#N,"InChI=1S/C13H4N6/c14-4-10(12(6-16)7-17)2-1-3-11(5-15)13(8-18)9-19/h1-3,12H",pKa1,-3.55,25,"In aq. HClO4 solutions, Ho scale",O6,Uncertain,B116,,,"1,3,5-Heptatriene-1,1,2,6,7,7-hexacarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant5781,N#CC(=CC=CC(C#N)=C(C#N)C#N)C(C#N)C#N,"InChI=1S/C13H4N6/c14-4-10(12(6-16)7-17)2-1-3-11(5-15)13(8-18)9-19/h1-3,12H",pKa1,-3.9,25,"In aq. H2SO4 solutions, Ho scale",O6,Uncertain,B116,,,"1,3,5-Heptatriene-1,1,2,6,7,7-hexacarbonitrile","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),H2SO4 +serjeant5782,O=C1C=C(O)c2cccc3cccc1c23,"InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,14H",pKa1,-2.1,,,O,,K13,,,"1-Phenalenone, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5782,O=C1C=C(O)c2cccc3cccc1c23,"InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-7,14H",pKa2(OH),4.8,,,O,,K13,,,"1-Phenalenone, 3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5783,O=C(c1ccccc1)c1ccc(O)cc1,"InChI=1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H",pKa1,7.95,25,,O5,Approximate,C79,,,"benzophenone, 4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5784,O=C(c1cccc(O)c1)c1ccc(O)cc1O,"InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H",pKa1,7.02,25,I=0.083,O5,Approximate,M14,,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5784,O=C(c1cccc(O)c1)c1ccc(O)cc1O,"InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H",pKa2,9.24,25,I=0.083,O5,Approximate,M14,,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5784,O=C(c1cccc(O)c1)c1ccc(O)cc1O,"InChI=1S/C13H10O4/c14-9-3-1-2-8(6-9)13(17)11-5-4-10(15)7-12(11)16/h1-7,14-16H",pKa3,12.2,25,I=0.083,O5,Approximate,M14,,,"benzophenone, 2,3',4-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5785,c1ccc(-c2nc3ccccc3[nH]2)cc1,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",pKa1,11.91,25,C=0.000098,O5,Approximate,W1,,,"benzimidazole, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,2.831,25,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,2.483,15,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,2.629,20,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,3.021,30,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,3.196,35,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5786,Cc1cc2ccccc2c(C(=O)O)c1C,"InChI=1S/C13H12O2/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)13(14)15/h3-7H,1-2H3,(H,14,15)",pKa1,3.351,40,,O5,Approximate,B125,Thermodynamic quantities are derived from the results,,"1-Naphthoic acid, 2,3-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5787,COc1ccccc1-c1ccccc1O,"InChI=1S/C13H12O2/c1-15-13-9-5-3-7-11(13)10-6-2-4-8-12(10)14/h2-9,14H,1H3",pKa1,10.4,20,"C=0.0001, mixed constant",O5,Approximate,M128,,,"biphenyl-2-ol, 2'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5788,COc1ccc(-c2ccccc2O)cc1,"InChI=1S/C13H12O2/c1-15-11-8-6-10(7-9-11)12-4-2-3-5-13(12)14/h2-9,14H,1H3",pKa1,11.38,,,E,,D49,,,"biphenyl-2-ol, 4'-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5789,Oc1ccccc1Cc1ccccc1O,"InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2",pKa1,7.5,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5789,Oc1ccccc1Cc1ccccc1O,"InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2",pKa2,11.6,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(2-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5790,Oc1ccc(Cc2ccccc2O)cc1,"InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2",pKa1,8,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5790,Oc1ccc(Cc2ccccc2O)cc1,"InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2",pKa2,10.9,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 2-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5791,Oc1ccc(Cc2ccc(O)cc2)cc1,"InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2",pKa1,7.55,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 4-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5791,Oc1ccc(Cc2ccc(O)cc2)cc1,"InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2",pKa2,10.8,25,"C=0.0001, mixed constants",O5,Uncertain,F36,,,"phenol, 4-(4-hydroxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5792,CCOC(=O)c1cc(O)cc2ccccc12,"InChI=1S/C13H12O3/c1-2-16-13(15)12-8-10(14)7-9-5-3-4-6-11(9)12/h3-8,14H,2H2,1H3",pKa1,8.89,25,C=0.001,O5,Approximate,B155,,,Ethyl 3-hydroxy-1-naphthalenecarboxylate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5793,CC(C)C(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C13H12O3/c1-7(2)11(14)10-12(15)8-5-3-4-6-9(8)13(10)16/h3-7,10H,1-2H3",pKa1,3.2,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-isobutyryl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,18+2,1% ethanol +serjeant5794,O=C(O)c1ccc(C23CCCC2C3)cc1,"InChI=1S/C13H14O2/c14-12(15)9-3-5-10(6-4-9)13-7-1-2-11(13)8-13/h3-6,11H,1-2,7-8H2,(H,14,15)",pKa1,4.02,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-(bicyclo[3.1.0]hex-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5795,CCc1ccc(O)c2c(CC)c(C)oc12,"InChI=1S/C13H16O2/c1-4-9-6-7-11(14)12-10(5-2)8(3)15-13(9)12/h6-7,14H,4-5H2,1-3H3",pKa1,9.94,20,2% ethanol,O5,Approximate,D32,,,"benzo[b]furan-4-ol, 3,7-diethyl-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5796,O=C(O)c1ccc(C2CCCCC2)cc1,"InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)",pKa1,4.39,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-cyclohexyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5797,COC(=O)CC(C)(Cc1ccccc1)C(=O)O,"InChI=1S/C13H16O4/c1-13(12(15)16,9-11(14)17-2)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,15,16)",pKa1,4.65,20,,E3bg,Approximate,F28,,,"butanoic acid, 2-benzyl-4-methoxy-2-methyl-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5798,CCC(CC(=O)OC)(C(=O)O)c1ccccc1,"InChI=1S/C13H16O4/c1-3-13(12(15)16,9-11(14)17-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,15,16)",pKa1,4.18,20,,E3bg,Approximate,F28,,,"butanoic acid, 2-methoxycarbonylmethyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5799,CCC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)",pKa1,3.89,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-ethyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5799,CCC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)",pKa2,6.95,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-ethyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5800,CCC(CC(=O)O)(C(=O)OC)c1ccccc1,"InChI=1S/C13H16O4/c1-3-13(9-11(14)15,12(16)17-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)",pKa1,4.46,20,,E3bg,Approximate,F28,,,"pentanoic acid, 3-methoxycarbonyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5801,O=C(O)CCCCCCc1ccccc1,"InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)",pKa1,5.07,20,C=0.001. Value obtained by extrapolation from data in ethanol and dioxane solutions,E3bg,Uncertain,R55,,,"heptanoic acid, 7-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5802,COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C,"InChI=1S/C13H24O4/c1-12(2,3)8(10(14)15)9(11(16)17-7)13(4,5)6/h8-9H,1-7H3,(H,14,15)",pKa1,5.57,25,racemic,E3bg,Approximate,G22,,,"pentanoic acid, 2-tert-butyl-3-methoxycarbonyl-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5802,COC(=O)C(C(C(=O)O)C(C)(C)C)C(C)(C)C,"InChI=1S/C13H24O4/c1-12(2,3)8(10(14)15)9(11(16)17-7)13(4,5)6/h8-9H,1-7H3,(H,14,15)",pKa2,6.08,25,racemic,E3bg,Approximate,G22,,,"pentanoic acid, 2-tert-butyl-3-methoxycarbonyl-4,4-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant5803,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC,"InChI=1S/C13H24O4/c1-6-12(7-2,10(14)15)13(8-3,9-4)11(16)17-5/h6-9H2,1-5H3,(H,14,15)",pKa1,5.34,25,,E3bg,Approximate,G22,,,"pentanoic acid, 2,2,3-triethyl-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5803,CCC(CC)(C(=O)O)C(CC)(CC)C(=O)OC,"InChI=1S/C13H24O4/c1-6-12(7-2,10(14)15)13(8-3,9-4)11(16)17-5/h6-9H2,1-5H3,(H,14,15)",pKa2,5.83,25,,E3bg,Approximate,G22,,,"pentanoic acid, 2,2,3-triethyl-3-methoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant5804,O=C(O)c1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F,"InChI=1S/C13HF9O2/c14-4-1(5(15)9(19)3(8(4)18)13(23)24)2-6(16)10(20)12(22)11(21)7(2)17/h(H,23,24)",pKa1,1.42,25,Low solubility. Estimated from stretching frequencies,,Uncertain,R56,,,"4-Biphenylcarboxylic acid, perfluoro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5806,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H8N4O8/c18-13(19)10-5-9(16(22)23)6-11(17(24)25)12(10)14-7-1-3-8(4-2-7)15(20)21/h1-6,14H,(H,18,19)",pKa2,12.98,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 3,5-dinitro-2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5807,O=C(O)c1ccccc1Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],"InChI=1S/C13H8N4O8/c18-13(19)8-3-1-2-4-9(8)14-12-10(16(22)23)5-7(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)",pKa2(NH),12.59,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 2-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5808,O=C(O)c1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C13H8N4O8/c18-13(19)7-2-1-3-8(4-7)14-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,14H,(H,18,19)",pKa2(NH),10.78,20,"C=0.001 In aq. NaCH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 3-(2,4,6-trinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5809,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKaH1,5.31,not_stated,Mixed constants,O5,Uncertain,I21,,,4-Acridinol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5809,Oc1cccc2cc3ccccc3nc12,"InChI=1S/C13H9NO/c15-12-7-3-5-10-8-9-4-1-2-6-11(9)14-13(10)12/h1-8,15H",pKa1,9.84,not_stated,Mixed constants,O5,Uncertain,I21,,,4-Acridinol,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5810,O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])ccc1O,"InChI=1S/C13H9N3O5/c17-12-6-5-8(7-9(12)13(18)19)14-15-10-3-1-2-4-11(10)16(20)21/h1-7,17H,(H,18,19)",pKa2,11.06,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5811,O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)ccc1O,"InChI=1S/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19)",pKa2,11.23,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5812,O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,"InChI=1S/C13H9N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,17H,(H,18,19)",pKa2,10.91,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5813,O=C(O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,"InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)",pKa1(NH),14.57,20,"C=0.001 In aq. HaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 3-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5814,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,"InChI=1S/C13H9N3O6/c17-13(18)8-1-3-9(4-2-8)14-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)",pKa1(NH),14.28,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(2,4-dinitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5816,O=C(CC(=O)c1ccc[se]1)c1ccccc1,"InChI=1S/C13H10O2Se/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-8H,9H2",pKa1,9.05,25,I=0.1(NaClO4),,,E7,,,"1,3-Propanedione, 1-phenyl-3-(2-selenofuryl)-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,room temp, +serjeant5817,O=C(O)c1cc(N=Nc2ccccc2)ccc1O,"InChI=1S/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)",pKa1,2.3,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5817,O=C(O)c1cc(N=Nc2ccccc2)ccc1O,"InChI=1S/C13H10N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)",pKa2,11.64,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5818,Cn1c(=O)c2ncc(=O)[nH]c2n(-c2ccccc2)c1=O,"InChI=1S/C13H10N4O3/c1-16-12(19)10-11(15-9(18)7-14-10)17(13(16)20)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,18)",pKa1,3.49,20,C=0.001,E3bg,Approximate,P47,,,"pteridine-2,4,7(1H,3H,8H)-trione, 3-methyl-1-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5819,O=C(Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H10N2O4/c16-12-7-3-10(4-8-12)14-13(17)9-1-5-11(6-2-9)15(18)19/h1-8,16H,(H,14,17)",pKa1,9.5,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyohenyl)-4-nitro-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5820,O=C(c1cccc([N+](=O)[O-])c1)N(O)c1ccccc1,"InChI=1S/C13H10N2O4/c16-13(14(17)11-6-2-1-3-7-11)10-5-4-8-12(9-10)15(18)19/h1-9,17H",pKa1,7.67,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 3-nitro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5821,O=C(O)c1ccccc1N=Nc1ccc(O)c(O)c1,"InChI=1S/C13H10N2O4/c16-11-6-5-8(7-12(11)17)14-15-10-4-2-1-3-9(10)13(18)19/h1-7,16-17H,(H,18,19)",pKa1,3.12,18,I=1,,Uncertain,K45,,,"benzoic acid, 2-(3,4-dihydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18-20, +serjeant5822,O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H10N2O4/c16-13(17)11-3-1-2-4-12(11)14-9-5-7-10(8-6-9)15(18)19/h1-8,14H,(H,16,17)",pKa1(NH),16.23,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 2-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5823,O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C13H10N2O4/c16-13(17)9-1-3-10(4-2-9)14-11-5-7-12(8-6-11)15(18)19/h1-8,14H,(H,16,17)",pKa1(NH),15.56,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(4-nitroanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5824,O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccccc1,"InChI=1S/C13H10N2O4/c16-13(19-12-4-2-1-3-5-12)14-10-6-8-11(9-7-10)15(17)18/h1-9H,(H,14,16)",pKa1,12.5,25,I=1.0(KCl),O5,Uncertain,H26,,,Phenyl 4-nitroanilinomethanoate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5825,ON=C(c1ccccc1)c1ccccc1,"InChI=1S/C13H11NO/c15-14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,15H",pKa1,11.18,,,O5,,C26,,,Benzophenone oxime,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5826,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,"InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3",pKa1,9.97,20,,DIS,Uncertain,N19,,,"phenol, 2-(benzotriazol-2-yl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+1, +serjeant5827,O=C(Nc1ccccc1O)c1ccccc1,"InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)14-13(16)10-6-2-1-3-7-10/h1-9,15H,(H,14,16)",pKa1,7.5,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, N-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol +serjeant5828,O=C(Nc1ccc(O)cc1)c1ccccc1,"InChI=1S/C13H11NO2/c15-12-8-6-11(7-9-12)14-13(16)10-4-2-1-3-5-10/h1-9,15H,(H,14,16)",pKa1,9.54,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKaH1,2.1,30,I=0.1(NaClO4),E3bg,Approximate,D63,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKa1,8.14,30,I=0.1(NaClO4),E3bg,Approximate,D63,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKa1,8.38,25,"C=0.01, I=0.01",E3bg,Approximate,S67,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKa1,8.3,25,"C=0.01, I=0.01",E3bg,Approximate,D76,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5829,O=C(c1ccccc1)N(O)c1ccccc1,"InChI=1S/C13H11NO2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,16H",pKa1,8.15,25,"I=0.1(NaClO4), concentration constant",E3bg,Approximate,D76,, Other values in C72 D62 and F31,"benzohydroxamic acid, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant5830,O=C(O)c1ccccc1Nc1ccccc1,"InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)",pKaH1,-1.28,25,Estimated from solubility in 6-18M H2SO4,,Very uncertain,F46,,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Anthranilic acid, N-phenyl",serjeant,,AH,,H2SO4 +serjeant5830,O=C(O)c1ccccc1Nc1ccccc1,"InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)",pKa1,3.86,25,Estimated from solubility in various buffers,,Very uncertain,F46,,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Anthranilic acid, N-phenyl",serjeant,,A,25 (assumed), +serjeant5830,O=C(O)c1ccccc1Nc1ccccc1,"InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)",pKa1,3.99,25,Estimated from solubility in various buffers,O5,Uncertain,F46,,,"benzoic acid, 2-anilino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Anthranilic acid, N-phenyl",serjeant,,A,25 (assumed), +serjeant5832,O=C(Nc1ccccc1)c1ccc(O)cc1O,"InChI=1S/C13H11NO3/c15-10-6-7-11(12(16)8-10)13(17)14-9-4-2-1-3-5-9/h1-8,15-16H,(H,14,17)",pKa1,6.8,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,4-dihydroxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol +serjeant5833,O=C(Nc1ccccc1)c1c(O)cccc1O,"InChI=1S/C13H11NO3/c15-10-7-4-8-11(16)12(10)13(17)14-9-5-2-1-3-6-9/h1-8,15-16H,(H,14,17)",pKa1,6.3,20,"1-4% ethanol, mixed constant",O5,Uncertain,W24,,,"benzenecarboxamide, 2,6-dihydroxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1-4% ethanol +serjeant5834,Oc1ccccc1N=Cc1cccc(O)c1O,"InChI=1S/C13H11NO3/c15-11-6-2-1-5-10(11)14-8-9-4-3-7-12(16)13(9)17/h1-8,15-17H",pKa1,7.06,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"1,2-Benzenediol, 3-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol +serjeant5834,Oc1ccccc1N=Cc1cccc(O)c1O,"InChI=1S/C13H11NO3/c15-11-6-2-1-5-10(11)14-8-9-4-3-7-12(16)13(9)17/h1-8,15-17H",pKa2,9.59,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"1,2-Benzenediol, 3-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol +serjeant5835,Oc1ccc(C=Nc2ccccc2O)c(O)c1,"InChI=1S/C13H11NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-8,15-17H",pKa1,8.36,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"1,3-Benzenediol, 4-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol +serjeant5835,Oc1ccc(C=Nc2ccccc2O)c(O)c1,"InChI=1S/C13H11NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-8,15-17H",pKa2,10.49,20,"I=0.15(NaClO4), 4% ethanol",E3bg,Uncertain,K8,,,"1,3-Benzenediol, 4-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol +serjeant5836,Oc1ccc(O)c(C=Nc2ccccc2O)c1,"InChI=1S/C13H11NO3/c15-10-5-6-12(16)9(7-10)8-14-11-3-1-2-4-13(11)17/h1-8,15-17H",pKa1,8.41,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"1,4-Benzenediol, 2-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol +serjeant5836,Oc1ccc(O)c(C=Nc2ccccc2O)c1,"InChI=1S/C13H11NO3/c15-10-5-6-12(16)9(7-10)8-14-11-3-1-2-4-13(11)17/h1-8,15-17H",pKa2,10.42,20,I=0.15(NaClO4) 4% ethanol,E3bg,Uncertain,K8,,,"1,4-Benzenediol, 2-(2-hydroxyphenyl) iminomethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol +serjeant5837,Nc1ccc(Oc2ccccc2)cc1C(=O)O,"InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)",pKaH1,2.34,25,"C=0.0005, I=0.1(KCl), mixed constants",O5,Uncertain,L15,,,"benzoic acid, 2-amino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5837,Nc1ccc(Oc2ccccc2)cc1C(=O)O,"InChI=1S/C13H11NO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)",pKa1,4.88,25,"C=0.0005, I=0.1(KCl), mixed constants",O5,Approximate,L15,,,"benzoic acid, 2-amino-5-phenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5838,Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,"InChI=1S/C13H11N3O3/c14-10-3-5-11(6-4-10)15-13(17)9-1-7-12(8-2-9)16(18)19/h1-8H,14H2,(H,15,17)",pKa1,4.48,25,,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5839,O=C(O)c1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C13H11N3O3/c17-13(18)10-6-8-11(9-7-10)14-15-16(19)12-4-2-1-3-5-12/h1-9,19H,(H,17,18)",pKa1(OH),10.97,25,"C=0.00004, I=0.1 (KCl), mixed constant",O5,Approximate,"P91, P89",,,"benzoic acid, 4-(3-hydroxy-3-phenyltriazen-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5840,S=C(Nc1ccccc1)c1ccccc1,"InChI=1S/C13H11NS/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)",pKa1,10.6,not_stated,C=0.00001,O5,Uncertain,W4,,,"benzenecarbothioamide, N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5841,Nc1ccc(NC(=O)c2ccccc2)cc1,"InChI=1S/C13H12N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)",pKa1,4.55,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5842,O=C(N=Nc1ccccc1)NNc1ccccc1,"InChI=1S/C13H12N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)",pKa1,8.54,21,"I=0.1(NaClO4), mixed constant",DIS,Uncertain,B9,,,"carbazone, 1,5-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,21-23, +serjeant5843,CC1(Cc2ccccc2)C(=O)NC(=O)C1C#N,"InChI=1S/C13H12N2O2/c1-13(7-9-5-3-2-4-6-9)10(8-14)11(16)15-12(13)17/h2-6,10H,7H2,1H3,(H,15,16,17)",pKa1,6.69,20,4% ethanol,E3bg,Uncertain,"F27, F29",,,"3-Pyrrolidinecarbonitrile, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5844,CCC1(c2ccccc2)C(=O)NC(=O)C1C#N,"InChI=1S/C13H12N2O2/c1-2-13(9-6-4-3-5-7-9)10(8-14)11(16)15-12(13)17/h3-7,10H,2H2,1H3,(H,15,16,17)",pKa1,5.97,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarbonitrile, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5845,CSCCCO,"InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3",pKa1,7.66,not_stated,"C=0.00003, mixed constant",O5,Uncertain,W5,,,"O,O-Diphenyl, methanedisulIfonate-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Methionol,serjeant,,A,, +serjeant5846,Cc1ccc(N(O)N=Nc2ccccc2)cc1,"InChI=1S/C13H13N3O/c1-11-7-9-13(10-8-11)16(17)15-14-12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,11.86,25,"C=0.00004, I=0.1 (Kcl), mixed constant",O5,Approximate,"P91, P89",,,"triazen-3-ol, 1-phenyl-3-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5847,Cc1ccccc1N=NN(O)c1ccccc1,"InChI=1S/C13H13N3O/c1-11-7-5-6-10-13(11)14-15-16(17)12-8-3-2-4-9-12/h2-10,17H,1H3",pKa1,11.55,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 3-phenyl-1-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5848,Cc1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C13H13N3O/c1-11-7-9-12(10-8-11)14-15-16(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKa1,11.78,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 3-phenyl-1-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5850,COc1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C13H13N3O2/c1-18-13-9-7-11(8-10-13)14-15-16(17)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,11.95,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1-(4-methoxyphenyl)-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5851,O=[As](O)(Cc1ccccc1)c1ccccc1,"InChI=1S/C13H13AsO2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)",pKa1,5.65,25,I=0.001,E3bg,Approximate,F30,,,Benzylphenylarsinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5851,O=[As](O)(Cc1ccccc1)c1ccccc1,"InChI=1S/C13H13AsO2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)",pKa1,5.53,25,I=0.1,E3bg,Approximate,F30,,,Benzylphenylarsinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5851,O=[As](O)(Cc1ccccc1)c1ccccc1,"InChI=1S/C13H13AsO2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)",pKa1,5.64,25,I=1.0,E3bg,Approximate,F30,,,Benzylphenylarsinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed), +serjeant5852,O=P(O)(O)C(c1ccccc1)c1ccccc1,"InChI=1S/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)",pKa1,2.19,not_stated,Probably mixed constants,E3(?),,M51,,,"benzylphosphonic acid, α-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5852,O=P(O)(O)C(c1ccccc1)c1ccccc1,"InChI=1S/C13H13O3P/c14-17(15,16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,14,15,16)",pKa2,7.09,not_stated,Probably mixed constants,E3(?),,M51,,,"benzylphosphonic acid, α-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5853,CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C13H13NO4/c1-13(7-8-5-3-2-4-6-8)9(11(16)17)10(15)14-12(13)18/h2-6,9H,7H2,1H3,(H,16,17)(H,14,15,18)",pKa1(COOH),2.71,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5853,CC1(Cc2ccccc2)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C13H13NO4/c1-13(7-8-5-3-2-4-6-8)9(11(16)17)10(15)14-12(13)18/h2-6,9H,7H2,1H3,(H,16,17)(H,14,15,18)",pKa1(NH),9.34,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5854,CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C13H13NO4/c1-2-13(8-6-4-3-5-7-8)9(11(16)17)10(15)14-12(13)18/h3-7,9H,2H2,1H3,(H,16,17)(H,14,15,18)",pKa1(COOH),2.9,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5854,CCC1(c2ccccc2)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C13H13NO4/c1-2-13(8-6-4-3-5-7-8)9(11(16)17)10(15)14-12(13)18/h3-7,9H,2H2,1H3,(H,16,17)(H,14,15,18)",pKa1(NH),8.95,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,8.008,25,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, +serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,8.103,15,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, +serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,8.059,20,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, +serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.965,30,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, +serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.925,35,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, +serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.877,40,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, +serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.84,45,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, +serjeant5855,CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,"InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)",pKa1,7.796,50,,O5,Approximate,B124,Thermodynamic quantities are derived from the results,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-1-methyl-5-phenyl-",['manual_inconsistent'],1,Methylphenobarbitone,serjeant,,A,, +serjeant5856,CC1(Cc2ccccc2)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C13H14N2O3/c1-13(7-8-5-3-2-4-6-8)9(10(14)16)11(17)15-12(13)18/h2-6,9H,7H2,1H3,(H2,14,16)(H,15,17,18)",pK(NH),8.11,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-benzyl-4-methyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant5857,CCC1(c2ccccc2)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C13H14N2O3/c1-2-13(8-6-4-3-5-7-8)9(10(14)16)11(17)15-12(13)18/h3-7,9H,2H2,1H3,(H2,14,16)(H,15,17,18)",pK(NH),7.71,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-ethyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant5858,NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C13H15NO5/c14-12(10(15)6-7-11(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,12H,6-8,14H2,(H,16,17)",pKaH1,4.15,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5858,NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C13H15NO5/c14-12(10(15)6-7-11(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,12H,6-8,14H2,(H,16,17)",pKa1,6.2,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5858,NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C13H15NO5/c14-12(10(15)6-7-11(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,12H,6-8,14H2,(H,16,17)",pKa2,10.6,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-amino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5859,CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O,"InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKaH1,1.46,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,I14,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl",serjeant,,AH,, +serjeant5859,CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O,"InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa1,2.66,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl",serjeant,,A,20 (assumed), +serjeant5859,CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O,"InChI=1S/C13H15NO6/c1-13(12(19)20,9-5-3-2-4-6-9)14(7-10(15)16)8-11(17)18/h2-6H,7-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)",pKa2,11.07,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,I14,,,"3-Azapentanedioic acid, 3-carboxymethyl-2-methyl-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Iminodiacetic acid, N-(1-carboxy-1-phenyl)ethyl",serjeant,,A,20 (assumed), +serjeant5860,CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1,"InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)",pKaH1,1.45,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Uncertain,I13,,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5860,CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1,"InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)",pKa1,2.4,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5860,CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1,"InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)",pKa2,9.45,20,"C=0.001, I=0.1(KCl), concentration constants",E3bg,Approximate,I13,,,"3-Azapentanoic acid, 3-carboxymethyl-2-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant5861,CCC(CC(=O)OC)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,"InChI=1S/C14H17NO6/c1-3-14(13(17)18,9-12(16)21-2)8-10-4-6-11(7-5-10)15(19)20/h4-7H,3,8-9H2,1-2H3,(H,17,18)",pKa1,3.7,20,,E3bg,Approximate,F28,,,"butanoic acid, 2-ethyl-4-methoxy-2-(4-nitrobenzyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5862,COC(=O)CC(C)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,"InChI=1S/C13H15NO6/c1-13(12(16)17,8-11(15)20-2)7-9-3-5-10(6-4-9)14(18)19/h3-6H,7-8H2,1-2H3,(H,16,17)",pKa1,4.4,20,,E3bg,Approximate,F28,,,"butanoic acid, 4-methoxy-2-methyl-2-(4-nitrobenzyl)-4-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5863,COC(=O)C(C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H15NO6/c1-13(8-11(15)16,12(17)20-2)7-9-3-5-10(6-4-9)14(18)19/h3-6H,7-8H2,1-2H3,(H,15,16)",pKa1,4.45,20,,E3bg,Approximate,F28,,,"butanoic acid, 3-methoxycarbonyl- 3-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5864,CCC(CC(=O)O)(C(=O)OC)c1ccc([N+](=O)[O-])cc1,"InChI=1S/C13H15NO6/c1-3-13(8-11(15)16,12(17)20-2)9-4-6-10(7-5-9)14(18)19/h4-7H,3,8H2,1-2H3,(H,15,16)",pKa1,4.29,20,,E3bg,Approximate,F28,,,"pentanoic acid, 3-methoxycarbonyl-3-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,"InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)",pKa1,3.95,,I=0.3,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,"InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)",pKa1,3.98,,I=0.05,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,"InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)",pKa2,4.76,,I=0.05,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5866,O=C(O)CCSC(SCCC(=O)O)c1ccccc1,"InChI=1S/C13H16O4S2/c14-11(15)6-8-18-13(19-9-7-12(16)17)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)(H,16,17)",pKa2,4.73,,I=0.1,,,C11,,,"4,6-Dithianonanedioic acid, 5-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5867,CCOC(=O)C(C(=O)OCC)C1NC(=O)Nc2nccnc21,"InChI=1S/C13H16N4O5/c1-3-21-11(18)7(12(19)22-4-2)8-9-10(15-6-5-14-9)17-13(20)16-8/h5-8H,3-4H2,1-2H3,(H2,15,16,17,20)",pKa1,11.43,20,"C=0.0001 in 0.01M buffer +(Anion hydrolyses readily)",O5,Uncertain,A27,,,"Diethyl 2-(1,2,3,4-tetrahydro-2-oxopteridin-4-yl)propanedioate",['manual_inconsistent'],1,"Pteridine, 4-bis(ethoxycarbonyl)methyl-3,4-dihydro-2-hydroxy",serjeant,,A,, +serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.49,25,I=0.3,O5,Approximate,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,, +serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.57,25,I=0.03,O5,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,25 (assumed), +serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.57,25,I=0.3,E3bg,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,25 (assumed), +serjeant5868,NC(=O)NCCCC(NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H17N3O4/c14-13(20)15-8-4-7-10(12(18)19)16-11(17)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,16,17)(H,18,19)(H3,14,15,20)",pKa1,3.6,25,I=0.03,E3bg,Uncertain,W35,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-oxo-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,"Pentanoic acid, 2-benzoylamino-5-ureido",serjeant,,A,25 (assumed), +serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKa1,3.24,25,I=0.3,O5,Approximate,W23,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, +serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKa1,3.38,40,I=0.3(KCl),E3bg,Approximate,S84,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, +serjeant5869,N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",pKa1,3.4,25,I=0.3(KCl),O5,Uncertain,S54,,,"6-Azaheptanoic acid, 7-amino-2-benzoylamino-7-imino-","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,α-N-benzoyl-L-arginine,serjeant,,A,, +serjeant5870,CCN(CC)CCOc1ccccc1C(=O)NO,"InChI=1S/C13H20N2O3/c1-3-15(4-2)9-10-18-12-8-6-5-7-11(12)13(16)14-17/h5-8,17H,3-4,9-10H2,1-2H3,(H,14,16)",pKa1,8.42,30,"C=0.01, I=0.1 (KCl), mixed constant",E3bg,Approximate,E18,,,"benzohydroxamic acid, 2-(2-diethylamino)ethoxy-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5871,C=C(C)CC1(CC(C)CC)C(=O)NC(=O)NC1=O,"InChI=1S/C13H20N2O3/c1-5-9(4)7-13(6-8(2)3)10(16)14-12(18)15-11(13)17/h9H,2,5-7H2,1,3-4H3,(H2,14,15,16,17,18)",pKa1,7.98,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-(2-methylallyl)-5-(2-methylbutyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5872,CN(C)Cc1c(O)c(O)c(O)c(CN(C)C)c1C(=O)O,"InChI=1S/C13H20N2O5/c1-14(2)5-7-9(13(19)20)8(6-15(3)4)11(17)12(18)10(7)16/h16-18H,5-6H2,1-4H3,(H,19,20)",pKa2,6.95,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"benzoic acid, 2,6-bis(dimethylaminomethyl)-3,4,5-trihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5874,CN(C)Cc1cc(C(C)(C)C)ccc1O,"InChI=1S/C13H21NO/c1-13(2,3)11-6-7-12(15)10(8-11)9-14(4)5/h6-8,15H,9H2,1-5H3",pKa1,8.59,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 4-tert-butyl-2-(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5875,Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,"InChI=1S/C13H22N2O/c1-10-6-11(8-14(2)3)13(16)12(7-10)9-15(4)5/h6-7,16H,8-9H2,1-5H3",pKa1,6.45,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5876,COc1cc(CN(C)C)c(O)c(CN(C)C)c1,"InChI=1S/C13H22N2O2/c1-14(2)8-10-6-12(17-5)7-11(13(10)16)9-15(3)4/h6-7,16H,8-9H2,1-5H3",pKa1,6.33,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5879,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C(Cl)C1=O,"InChI=1S/C13H8Cl3NO2/c1-6-2-7(3-9(14)12(6)18)17-8-4-10(15)13(19)11(16)5-8/h2-5,19H,1H3",pKa1,5.5,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2-chloro-4-(3,5-dichloro-4-hydroxyphenyl)imino-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5880,O=C(O)c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1,"InChI=1S/C13H8ClN3O6/c14-8-1-3-9(4-2-8)15-12-10(16(20)21)5-7(13(18)19)6-11(12)17(22)23/h1-6,15H,(H,18,19)",pK(NH),13.42,20,"C=0.001 In aq. NaOH, H_ scale",O7,Uncertain,H6,,,"benzoic acid, 4-(4-chloroanilino)-3,5-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5881,Oc1c(N=Nc2nccs2)ccc2ccccc12,"InChI=1S/C13H9N3OS/c17-12-10-4-2-1-3-9(10)5-6-11(12)15-16-13-14-7-8-18-13/h1-8,17H",pKaH1,0.88,20,I=0.05(NaClO4),O5,Approximate,N16,,,"1-Naphthol, 2-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5881,Oc1c(N=Nc2nccs2)ccc2ccccc12,"InChI=1S/C13H9N3OS/c17-12-10-4-2-1-3-9(10)5-6-11(12)15-16-13-14-7-8-18-13/h1-8,17H",pKa1,9.1,20,I=0.05(NaClO4),O5,Approximate,N16,,,"1-Naphthol, 2-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5882,Oc1ccc2ccccc2c1N=Nc1nccs1,"InChI=1S/C13H9N3OS/c17-11-6-5-9-3-1-2-4-10(9)12(11)15-16-13-14-7-8-18-13/h1-8,17H",pKa1,8.94,,C=0.001,O,Uncertain,B183,,,"2-Naphthol, 1-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5883,Cc1cc(O)ccc1N=C1C=C(Cl)C(=O)C(Cl)=C1,"InChI=1S/C13H9Cl2NO2/c1-7-4-9(17)2-3-12(7)16-8-5-10(14)13(18)11(15)6-8/h2-6,17H,1H3",pKa1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxy-2-methylphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5884,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=CC1=O,"InChI=1S/C13H9Cl2NO2/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9/h2-6,18H,1H3",pKa1,5.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5885,CC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O,"InChI=1S/C13H9Br2NO2/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9/h2-6,18H,1H3",pKa1,5.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5886,CC1=CC(=O)C=CC1=Nc1cc(Br)c(O)c(Br)c1,"InChI=1S/C13H9Br2NO2/c1-7-4-9(17)2-3-12(7)16-8-5-10(14)13(18)11(15)6-8/h2-6,18H,1H3",pKa1,5.6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-3-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5887,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,"InChI=1S/C13H9N3O2S/c17-8-5-6-9(11(18)7-8)15-16-13-14-10-3-1-2-4-12(10)19-13/h1-7,17-18H",pKaH1(NH),3.4,,,O,,B186,,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5887,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,"InChI=1S/C13H9N3O2S/c17-8-5-6-9(11(18)7-8)15-16-13-14-10-3-1-2-4-12(10)19-13/h1-7,17-18H",pKa1,5.79,,,O,,B186,,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5887,Oc1ccc(N=Nc2nc3ccccc3s2)c(O)c1,"InChI=1S/C13H9N3O2S/c17-8-5-6-9(11(18)7-8)15-16-13-14-10-3-1-2-4-12(10)19-13/h1-7,17-18H",pKa2,10.27,,,O,,B186,,,"1,3-Benzenediol, 4-(2-benzothiazolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5888,COc1cc(O)ccc1N=C1C=C(Cl)C(=O)C(Cl)=C1,"InChI=1S/C13H9Cl2NO3/c1-19-12-6-8(17)2-3-11(12)16-7-4-9(14)13(18)10(15)5-7/h2-6,17H,1H3",pKa1,6.2,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxy-2-methoxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5889,COC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=CC1=O,"InChI=1S/C13H9Cl2NO3/c1-19-12-6-7(2-3-11(12)17)16-8-4-9(14)13(18)10(15)5-8/h2-6,18H,1H3",pKa1,5.6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5890,COC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O,"InChI=1S/C13H9Br2NO3/c1-19-12-6-7(2-3-11(12)17)16-8-4-9(14)13(18)10(15)5-8/h2-6,18H,1H3",pKa1,6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5891,O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O,"InChI=1S/C13H9ClN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)",pKa1,2.5,,,O5,,M108,,,"benzoic acid, 5-(4-chlorophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5891,O=C(O)c1cc(N=Nc2ccc(Cl)cc2)ccc1O,"InChI=1S/C13H9ClN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)",pKa2,11.56,,,O5,,M108,,,"benzoic acid, 5-(4-chlorophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5892,O=C(O)c1cc(N=Nc2ccc(Br)cc2)ccc1O,"InChI=1S/C13H9BrN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)",pKa2,11.45,,,O5,,M108,,,"benzoic acid, 5-(4-bromophenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5893,O=C(O)c1cc(N=Nc2ccc(I)cc2)ccc1O,"InChI=1S/C13H9IN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,(H,18,19)",pKa2,11.36,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-iodophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5894,O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccc(Cl)cc1,"InChI=1S/C13H9ClN2O4/c14-9-1-7-12(8-2-9)20-13(17)15-10-3-5-11(6-4-10)16(18)19/h1-8H,(H,15,17)",pKa1,12.3,25,I=1.0(KCl),O5,Uncertain,H26,,,"4-Chlorophenyl, 4-nitroanilinomethanoate-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5896,O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c(O)ccc2c1,"InChI=1S/C13H9N3O4S2/c17-11-4-1-8-7-9(22(18,19)20)2-3-10(8)12(11)15-16-13-14-5-6-21-13/h1-7,17H,(H,18,19,20)",pKa1,8.38,25,Mixed constant,E3bg,Uncertain,N30,,,"2-Naphthalenesulphonic acid, 6-hydroxy-5-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant5897,O=S(=O)(O)c1ccc2c(N=Nc3nccs3)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C13H9N3O7S3/c17-12-10(26(21,22)23)6-7-5-8(25(18,19)20)1-2-9(7)11(12)15-16-13-14-3-4-24-13/h1-6,17H,(H,18,19,20)(H,21,22,23)",pKa3,7.65,,Conditions not stated,O5,Uncertain,B184,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5898,O=C(Nc1ccc(O)cc1)c1ccc(Cl)cc1,"InChI=1S/C13H10ClNO2/c14-10-3-1-9(2-4-10)13(17)15-11-5-7-12(16)8-6-11/h1-8,16H,(H,15,17)",pKa1,9.5,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, 4-chloro-N-(4-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5899,O=C(c1ccccc1Cl)N(O)c1ccccc1,"InChI=1S/C13H10ClNO2/c14-12-9-5-4-8-11(12)13(16)15(17)10-6-2-1-3-7-10/h1-9,17H",pKa1,7.6,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 2-chloro-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5900,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O,"InChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)",pKa1,2.38,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,N119,,,"benzoic acid, 2-hydroxy-5-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5900,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O,"InChI=1S/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)",pKa2,11.04,25,"I=0.1(KNO3), mixed constants",E3bg,Approximate,N119,,,"benzoic acid, 2-hydroxy-5-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5901,Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1,"InChI=1S/C13H11ClN2O/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12/h1-8H,15H2,(H,16,17)",pKa1,4.54,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-chloro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5902,O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C13H11NO4S/c15-13(16)10-6-8-11(9-7-10)14-19(17,18)12-4-2-1-3-5-12/h1-9,14H,(H,15,16)",pK(SO2NH),7.75,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzoic acid, 4-phenylsulfonylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5903,O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1O,"InChI=1S/C13H11NO5S/c15-12-8-9(6-7-11(12)13(16)17)14-20(18,19)10-4-2-1-3-5-10/h1-8,14-15H,(H,16,17)",pK(SO2NH),7.61,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzoic acid, 2-hydroxy-4-phenylsulfonylamino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5904,O=S(=O)(O)C(N=Nc1ccccc1)=NNc1ccccc1,"InChI=1S/C13H12N4O3S/c18-21(19,20)13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,18,19,20)",pKa1(SO3H),-0.92,25,"C=0.00002 in aq. HClO4 solutions, Ho scale",O6,Uncertain,I17,,,"formazan-3-sulfonic acid, 1,5-diphenyl-",['manual_no_smiles'],1,,serjeant,,A,,HClO4 +serjeant5904,O=S(=O)(O)C(N=Nc1ccccc1)=NNc1ccccc1,"InChI=1S/C13H12N4O3S/c18-21(19,20)13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,18,19,20)",pKa2(NH),12.9,25,C=0.00002,O7,Uncertain,I17,,,"formazan-3-sulfonic acid, 1,5-diphenyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5905,O=C(NP(=O)(O)Oc1ccccc1)c1ccccc1,"InChI=1S/C13H12NO4P/c15-13(11-7-3-1-4-8-11)14-19(16,17)18-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16,17)",pKaH1,1.9,30,"I=0.1 (KCl), 10% acetone, mixed constants",E3bg,Uncertain,Z9,, Solutions of monocyclohexyl ammonium salt used,Phenyl hydrogen N-benzoylphosphoramidate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5905,O=C(NP(=O)(O)Oc1ccccc1)c1ccccc1,"InChI=1S/C13H12NO4P/c15-13(11-7-3-1-4-8-11)14-19(16,17)18-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16,17)",pKa1,13.4,30,"I=0.1 (KCl), 10% acetone, mixed constants",O5,Uncertain,Z9,, Solutions of monocyclohexyl ammonium salt used,Phenyl hydrogen N-benzoylphosphoramidate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,30 (assumed), +serjeant5906,Cc1ccc(N=Nc2cc(S(=O)(=O)O)ccc2O)cc1,"InChI=1S/C13H12N2O4S/c1-9-2-4-10(5-3-9)14-15-12-8-11(20(17,18)19)6-7-13(12)16/h2-8,16H,1H3,(H,17,18,19)",pKa1,7.72,not_stated,"C=0.00005, mixed constant",O5,Uncertain,M20,,,"benzenesulfonic acid, 4-hydroxy-3-(p-tolylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5907,Cc1ccc(O)c(N=Nc2ccc(S(=O)(=O)O)cc2)c1,"InChI=1S/C13H12N2O4S/c1-9-2-7-13(16)12(8-9)15-14-10-3-5-11(6-4-10)20(17,18)19/h2-8,16H,1H3,(H,17,18,19)",pKa1,8.75,not_stated,"C=0.00005, mixed constant",O5,Uncertain,M20,,,"benzenesulfonic acid, 4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5908,C[n+]1ccccc1C(=NO)c1ccccc1.[I-],"InChI=1S/C13H12N2O.HI/c1-15-10-6-5-9-12(15)13(14-16)11-7-3-2-4-8-11;/h2-10H,1H3;1H",pKa1,8.7,not_stated,C=0.04,E3bg,Uncertain,W36,,,"1-Methylpyridinium iodide, 2-(α-hydroxyiminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5909,Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3",pKa1,8.46,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-methyl-N-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5910,Cc1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C13H13NO2S/c1-11-7-9-12(10-8-11)14-17(15,16)13-5-3-2-4-6-13/h2-10,14H,1H3",pKa1,8.64,20,"C=0.0001, I=0.1 (KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5912,COc1ccc(S(=O)(=O)Nc2ccccc2)cc1,"InChI=1S/C13H13NO3S/c1-17-12-7-9-13(10-8-12)18(15,16)14-11-5-3-2-4-6-11/h2-10,14H,1H3",pKa1,8.66,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, 4-methoxy-N-phenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant5913,COc1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C13H13NO3S/c1-17-12-9-7-11(8-10-12)14-18(15,16)13-5-3-2-4-6-13/h2-10,14H,1H3",pKa1,8.7,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,V33,,,"benzenesulfonamide, N-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5915,Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1,"InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-18(16,17)13-7-5-11(14)6-8-13/h2-9,15H,14H2,1H3",pK(NH),9.05,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(m-tolyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, +serjeant5916,Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,"InChI=1S/C13H14N2O2S/c1-10-2-6-12(7-3-10)15-18(16,17)13-8-4-11(14)5-9-13/h2-9,15H,14H2,1H3",pK(NH),9.25,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(p-tolyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, +serjeant5917,COc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1,"InChI=1S/C13H14N2O3S/c1-18-12-4-2-3-11(9-12)15-19(16,17)13-7-5-10(14)6-8-13/h2-9,15H,14H2,1H3",pK(NH),8.72,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-methoxyphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, +serjeant5918,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,"InChI=1S/C13H14N2O3S/c1-18-12-6-4-11(5-7-12)15-19(16,17)13-8-2-10(14)3-9-13/h2-9,15H,14H2,1H3",pK(NH),9.34,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-methoxyphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, +serjeant5919,O=C(NCC(=O)N1CSCC1C(=O)O)c1ccccc1,"InChI=1S/C13H14N2O4S/c16-11(15-8-20-7-10(15)13(18)19)6-14-12(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,18,19)",pK(COOH),3.9,not_stated,I=0.1(KCl),E3bg,Uncertain,W13,,,"thiazolidine-4-carboxylic acid, 3-benzoylaminoacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant5920,C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,"InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,6H,1,3-5,7-8H2,(H2,14,15,16,17,18)",pKa1,7.09,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-1-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5920,C=CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O,"InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,6H,1,3-5,7-8H2,(H2,14,15,16,17,18)",pKa2,11.71,28,2% ethanol,O5,Uncertain,S14,,,"pyrimidine-4,6(1H,5H)-dione, 5-allyl-5-cyclohexen-1-yl-2,3-dihydro-2-thioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% ethanol +serjeant5923,O=S(=O)(O)c1ccc2c(N=Nc3ncc(Br)s3)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C13H8BrN3O7S3/c14-10-5-15-13(25-10)17-16-11-8-2-1-7(26(19,20)21)3-6(8)4-9(12(11)18)27(22,23)24/h1-5,18H,(H,19,20,21)(H,22,23,24)",pKa3,7.23,,Conditions not stated,O5,Uncertain,B184,,,"2,7-Naphthalenedisulfonic acid, 4-(5-bromo-1,3-thiazol-2-ylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,"InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H",pKa1,0.71,1,,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Williams Blue,serjeant,,A,, +serjeant5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,"InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H",pKa1,0.75,10,,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Williams Blue,serjeant,,A,, +serjeant5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,"InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H",pKa1,0.75,25,Thermodynamic quantities are derived from these results,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Williams Blue,serjeant,,A,, +serjeant5924,N#CC(C#N)=C(C#N)c1ccc(C(C#N)C#N)cc1,"InChI=1S/C14H5N5/c15-5-12(6-16)10-1-3-11(4-2-10)14(9-19)13(7-17)8-18/h1-4,12H",pKa1,0.77,40,Thermodynamic quantities are derived from these results,O6,Approximate,B118,,,"1,1,2-Ethenetricarbonitrile, 2-(4-dicyanomethylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,Williams Blue,serjeant,,A,, +serjeant5925,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,"InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H",pKa1,7.45,25,"C=0.00001, I=0.15",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,2-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5925,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,"InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H",pKa2,11.8,25,"C=0.00001, I=0.15",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,2-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5926,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,"InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H",pKa1,9.9,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5926,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,"InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H",pKa2,11.18,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Anthraquinone, 1,4-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5927,O=C1c2cccc(O)c2C(=O)c2cccc(O)c21,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H",pKa1,9.49,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"1,10-Anthraquinone, 1,5-dihydroxy-",['manual_no_smiles'],1,,serjeant,,A,25+1, +serjeant5927,O=C1c2cccc(O)c2C(=O)c2cccc(O)c21,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H",pKa2,11.05,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"1,10-Anthraquinone, 1,5-dihydroxy-",['manual_no_smiles'],1,,serjeant,,A,25+1, +serjeant5928,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",pKa1,8.3,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Antiraquinone, 1,8-dihydroxy-",['manual_no_smiles'],1,,serjeant,,A,25+1, +serjeant5928,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",pKa2,12.46,25,"C=0.00001, I=0.065",O5,Uncertain,G18,,,"9,10-Antiraquinone, 1,8-dihydroxy-",['manual_no_smiles'],1,,serjeant,,A,25+1, +serjeant5929,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,"InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H",pKa1,6.22,25,"C=0.00001, I=0.2",O5,Uncertain,G18,,,"9,10-Anthraquinone, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5929,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,"InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H",pKa2,8.28,25,"C=0.00001, I=0.2",O5,Uncertain,G18,,,"9,10-Anthraquinone, 2,6-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant5930,O=C(O)c1ccccc1C(=O)c1ccccc1,"InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)",pKa1,3.536,25,,"C2, R1c",Reliable,B122,,,"benzoic acid, 2-benzoyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5931,O=C1c2ccccc2C(=O)C1Cc1ccco1,"InChI=1S/C14H10O3/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h1-7,12H,8H2",pKa1,5.71,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-furfuryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant5932,CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O,"InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3",pKa1,3.02,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"2,2'-Bi-p-benzoquinone, 3,3'-dihydroxy-5,5'-dimethyl-",['manual_inconsistent'],1,Phenicin,serjeant,,A,, +serjeant5932,CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O,"InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3",pKa2,5.95,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"2,2'-Bi-p-benzoquinone, 3,3'-dihydroxy-5,5'-dimethyl-",['manual_inconsistent'],1,Phenicin,serjeant,,A,, +serjeant5933,CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O,"InChI=1S/C14H12O6/c1-5-11(7(15)3-9(17)13(5)19)12-6(2)14(20)10(18)4-8(12)16/h3-5,11,17-18H,1-2H3",pKa1,3.93,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"2,2'-Bi-p-benzoquinone, 5,5'-dihydroxy-3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5933,CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O,"InChI=1S/C14H12O6/c1-5-11(7(15)3-9(17)13(5)19)12-6(2)14(20)10(18)4-8(12)16/h3-5,11,17-18H,1-2H3",pKa2,4.79,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"2,2'-Bi-p-benzoquinone, 5,5'-dihydroxy-3,3-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5934,CC(=O)c1cccc(-c2ccccc2O)c1,"InChI=1S/C14H12O2/c1-10(15)11-5-4-6-12(9-11)13-7-2-3-8-14(13)16/h2-9,16H,1H3",pKa1,10.91,,,E,,D49,,,"biphenyl-2-ol, 3'-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5935,CC(=O)c1ccc(-c2ccccc2O)cc1,"InChI=1S/C14H12O2/c1-10(15)11-6-8-12(9-7-11)13-4-2-3-5-14(13)16/h2-9,16H,1H3",pKa1,10.78,,,E,,D49,,,"biphenyl-2-ol, 4'-acetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5936,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O,"InChI=1S/C14H12O5/c1-6-3-8(15)4-9(16)12(6)13-7(2)14(19)11(18)5-10(13)17/h3-5,15-16,18H,1-2H3",pKa1,4.37,20,"C=0.0001, mixed constants",O5,Approximate,N128,,,"2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-(2,4-dihydroxy-6-methylphenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5936,CC1=C(c2c(C)cc(O)cc2O)C(=O)C=C(O)C1=O,"InChI=1S/C14H12O5/c1-6-3-8(15)4-9(16)12(6)13-7(2)14(19)11(18)5-10(13)17/h3-5,15-16,18H,1-2H3",pKa2,9.49,20,"C=0.0001, mixed constants",O5,Approximate,N128,,,"2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-(2,4-dihydroxy-6-methylphenyl)-6-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5937,CCOc1ccc(-c2ccccc2O)cc1,"InChI=1S/C14H14O2/c1-2-16-12-9-7-11(8-10-12)13-5-3-4-6-14(13)15/h3-10,15H,2H2,1H3",pKa1,11.39,,,E,,D49,,,"biphenyl-2-ol, 4'-ethoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5938,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C14H14O3/c1-8(2)7-11(15)12-13(16)9-5-3-4-6-10(9)14(12)17/h3-6,8,12H,7H2,1-2H3",pKa1,3.3,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-isovaleryl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2,1% ethanol +serjeant5939,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3",pKa1,4.19,,,O,,T68,,,"1,3-Indandione, 2-pivaloyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5940,CCc1cc2c(C)cc(=O)oc2c(C(C)=O)c1O,"InChI=1S/C14H14O4/c1-4-9-6-10-7(2)5-11(16)18-14(10)12(8(3)15)13(9)17/h5-6,17H,4H2,1-3H3",pKa1,7.65,25,C=0.0001,O5,Approximate,M63,,,"2H-Benzopyran-2-one, 8-acetyl-6-ethyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5942,Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O,"InChI=1S/C14H14O4/c1-7-3-9(15)5-11(17)13(7)14-8(2)4-10(16)6-12(14)18/h3-6,15-18H,1-2H3",pKa1,9.34,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"2,2',4,4'-Biphenyltetrol, 6,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5942,Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O,"InChI=1S/C14H14O4/c1-7-3-9(15)5-11(17)13(7)14-8(2)4-10(16)6-12(14)18/h3-6,15-18H,1-2H3",pKa2,10.45,20,"C=0.02, mixed constants",E3bg,Uncertain,M128,,,"2,2',4,4'-Biphenyltetrol, 6,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5942,Cc1cc(O)cc(O)c1-c1c(C)cc(O)cc1O,"InChI=1S/C14H14O4/c1-7-3-9(15)5-11(17)13(7)14-8(2)4-10(16)6-12(14)18/h3-6,15-18H,1-2H3",pKa3,11.45,20,"C=0.02, mixed constants",E3bg,Very uncertain,M128,,,"2,2',4,4'-Biphenyltetrol, 6,6-dimethyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), +serjeant5943,O=C(O)c1ccc(C23CCCCC2C3)cc1,"InChI=1S/C14H16O2/c15-13(16)10-4-6-11(7-5-10)14-8-2-1-3-12(14)9-14/h4-7,12H,1-3,8-9H2,(H,15,16)",pKa1,4.16,,Conditions not stated,O5,Uncertain,S62,,,"benzoic acid, 4-(bicyclo[4.1.0]hept-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5944,CCCC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)",pKa1,3.88,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5944,CCCC(CC(=O)O)(CC(=O)O)c1ccccc1,"InChI=1S/C14H18O4/c1-2-8-14(9-12(15)16,10-13(17)18)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,15,16)(H,17,18)",pKa2,6.94,25,"C=0.00125, mixed constants",E3bg,Approximate,B146,,,"pentanedioic acid, 3-phenyl-3-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5945,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",pKa1,11.72,20,I=0.05,O5,Approximate,D30,,,"phenol, 2,4-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5945,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",pKa1,11.56,25,I=0.05,O5,Approximate,R39,,,"phenol, 2,4-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5946,CC(C)(C)c1cccc(C(C)(C)C)c1O,"InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3",pKa1,11.7,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,6-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.293,25,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.513,10,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.431,15,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.359,20,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.233,30,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.176,35,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.122,40,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.073,45,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5947,CC(C)(C)c1cc(O)cc(C(C)(C)C)c1,"InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3",pKa1,10.023,50,m=0.00042,O5a,Reliable,B93,Thermodynamic quantities are derived from the results,,"phenol, 3,5-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5948,CC1N=C(C=C2CC(C)(C)CN2)CC1(C)C,"InChI=1S/C14H24N2/c1-10-14(4,5)8-12(16-10)6-11-7-13(2,3)9-15-11/h6,10,15H,7-9H2,1-5H3",pKa1,12.1,,Conditions not stated,,Uncertain,B145,,,"pyrrolidine, 4,4-dimethyl-2-(4,4,5-trimethyl-1-pyrrolin-2-yl)methylene-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5949,CCCCCCCCCCCCCC(=O)O,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",pKa1,6.3,20,Titration of Na-salt below c.m.c,E3bg,Uncertain,N42,,,Tetradecanoic acid,"['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",8,Myristic acid,serjeant,,A,, +serjeant5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,"InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)",pKa1,7.73,25,C=0.0001,O5,Uncertain,I23,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,"InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)",pKa2,9.68,25,C=0.0001,O5,Uncertain,I23,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,"InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)",pKa2,8.7,23,"I=0.1(KNO3), mixed constant",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5950,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21,"InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)",pKa3,~12,23,"I=0.1(KNO3), mixed constant",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa2,6.07,20,"(Na-salt=Alizarin S) I=0.1(KNO3), mixed constants",E3bg,Approximate,"B31, B27",, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa3,11.1,20,"(Na-salt=Alizarin S) I=0.1(KNO3), mixed constants",E3bg,Uncertain,"B31, B27",, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,20 (assumed), +serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa2,5.6,25,(Na-salt=Alizarin S) I=0.1-1.00,"O,R4",,B80,, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa3,11.03,25,(Na-salt=Alizarin S) I=0.1-1.00,"O,R4",,B80,, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa2,5.49,25,"(Na-salt=Alizarin S) C=0.00002, I=0.5, mixed constants",O5,Approximate,Z10,, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5951,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",pKa3,10.85,25,"(Na-salt=Alizarin S) C=0.00002, I=0.5, mixed constants",O5,Approximate,Z10,, Other values in B28 and O29,"2-Anthracenesulfonic acid, 9,10-dihydro-3,4-dihydroxy-9,10-dioxo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5952,Oc1c(N=Nc2ccccn2)ccc2cccnc12,"InChI=1S/C14H10N4O/c19-14-11(17-18-12-5-1-2-8-15-12)7-6-10-4-3-9-16-13(10)14/h1-9,19H",pKa1,7.9,not_stated,Mixed constant,O5,Uncertain,B182,,,"8-Quinolinol, 7-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5953,O=C1c2ccccc2C(=O)C1Cc1cccs1,"InChI=1S/C14H10O2S/c15-13-10-5-1-2-6-11(10)14(16)12(13)8-9-4-3-7-17-9/h1-7,12H,8H2",pKa1,5.73,,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(2-thenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant5954,O=C(O)c1ccccc1NC(=O)c1c(O)cccc1O,"InChI=1S/C14H11NO5/c16-10-6-3-7-11(17)12(10)13(18)15-9-5-2-1-4-8(9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20)",pKa2,7.8,not_stated,"1% ethanol, mixed constant",O5 or E3d,Uncertain,L9,,,"benzoic acid, 2-(2,6-dihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5955,O=C(O)c1ccc(NC(=O)c2c(O)cccc2O)cc1,"InChI=1S/C14H11NO5/c16-10-2-1-3-11(17)12(10)13(18)15-9-6-4-8(5-7-9)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20)",pKa2,6.6,,"1% ethanol, mixed constant",O5 or E3d,Uncertain,L9,,,"benzoic acid, 4-(2,6-dihydroxybenzoyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant5957,ON=C(C(=NO)c1ccccc1)c1ccccc1,"InChI=1S/C14H12N2O2/c17-15-13(11-7-3-1-4-8-11)14(16-18)12-9-5-2-6-10-12/h1-10,17-18H",pKa1,8.5,25,,E3bg,Uncertain,B10,,,"1,2-Ethanedione dioxime, 1,2-diphenyl-",['manual_inconsistent'],1,Benzil dioxime,serjeant,,A,, +serjeant5958,N#CC1C(=O)NC(=O)C12CCCc1ccccc12,"InChI=1S/C14H12N2O2/c15-8-11-12(17)16-13(18)14(11)7-3-5-9-4-1-2-6-10(9)14/h1-2,4,6,11H,3,5,7H2,(H,16,17,18)",pKa1,6.3,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"spiro[naphthalene-1(2H),3'-pyrrolidine]-4'-carbonitrile, 3,4-dihydro-2',5'-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant5959,Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1,"InChI=1S/C14H12N2O3/c1-9-4-2-3-5-12(9)16-15-10-6-7-13(17)11(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa1,2.12,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5959,Cc1ccccc1N=Nc1ccc(O)c(C(=O)O)c1,"InChI=1S/C14H12N2O3/c1-9-4-2-3-5-12(9)16-15-10-6-7-13(17)11(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.61,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5960,Cc1cccc(N=Nc2ccc(O)c(C(=O)O)c2)c1,"InChI=1S/C14H12N2O3/c1-9-3-2-4-10(7-9)15-16-11-5-6-13(17)12(8-11)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.61,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(3-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5961,Cc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,"InChI=1S/C14H12N2O3/c1-9-2-4-10(5-3-9)15-16-11-6-7-13(17)12(8-11)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.63,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5962,Cc1ccc(O)c(N=Nc2ccccc2C(=O)O)c1,"InChI=1S/C14H12N2O3/c1-9-6-7-13(17)12(8-9)16-15-11-5-3-2-4-10(11)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.4,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"benzoic acid, 2-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5964,COc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,"InChI=1S/C14H12N2O4/c1-20-11-5-2-9(3-6-11)15-16-10-4-7-13(17)12(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)",pKa2,11.62,,,O5,,M108,,,"benzoic acid, 2-hydroxy-5-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5965,O=[N+]([O-])C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-],"InChI=1S/C14H12N2O4/c17-15(18)14(16(19)20)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H",pKa1,4.97,20,,O5,Approximate,T58a,,,"ethane, 1,1-dinitro-2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5966,O=C(Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C14H13NO2/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,17H,11H2",pKa1,8.43,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"acetohydroxamic acid, 2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5966,O=C(Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C14H13NO2/c16-14(11-12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,17H,11H2",pKa1,7.87,,Solubility and partition measurements,,,Z6,,,"acetohydroxamic acid, 2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5967,Cc1ccc(C(=O)Nc2ccc(O)cc2)cc1,"InChI=1S/C14H13NO2/c1-10-2-4-11(5-3-10)14(17)15-12-6-8-13(16)9-7-12/h2-9,16H,1H3,(H,15,17)",pKa1,9.54,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyphenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5968,Cc1ccccc1C(=O)N(O)c1ccccc1,"InChI=1S/C14H13NO2/c1-11-7-5-6-10-13(11)14(16)15(17)12-8-3-2-4-9-12/h2-10,17H,1H3",pKa1,8.08,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 2-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5968,Cc1ccccc1C(=O)N(O)c1ccccc1,"InChI=1S/C14H13NO2/c1-11-7-5-6-10-13(11)14(16)15(17)12-8-3-2-4-9-12/h2-10,17H,1H3",pKa1,8.41,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, 2-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water +serjeant5969,Cc1cccc(C(=O)N(O)c2ccccc2)c1,"InChI=1S/C14H13NO2/c1-11-6-5-7-12(10-11)14(16)15(17)13-8-3-2-4-9-13/h2-10,17H,1H3",pKa1,8.53,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, 3-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water +serjeant5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKaH1,2.26,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKa1,8.31,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKa1,8.31,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5970,Cc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-12(10-8-11)14(16)15(17)13-5-3-2-4-6-13/h2-10,17H,1H3",pKa1,8.64,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, 4-methyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water +serjeant5972,Cc1cccc(N(O)C(=O)c2ccccc2)c1,"InChI=1S/C14H13NO2/c1-11-6-5-9-13(10-11)15(17)14(16)12-7-3-2-4-8-12/h2-10,17H,1H3",pKa1,8.67,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, N-(m-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water +serjeant5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3",pKaH1,2.5,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.27,30,I=0.1(NaClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.27,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5973,Cc1ccc(N(O)C(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.72,25,Extrapolated from results in dioxane-water,E3bg,Uncertain,S67,,,"benzohydroxamic acid, N-(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, dioxane-water +serjeant5974,Cc1cc(N=C2C=CC(=O)C=C2)cc(C)c1O,"InChI=1S/C14H13NO2/c1-9-7-12(8-10(2)14(9)17)15-11-3-5-13(16)6-4-11/h3-8,17H,1-2H3",pKa1,8.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxy-3,5-dimethylphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5975,CC(=O)c1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C14H13N3O2/c1-11(18)12-7-9-13(10-8-12)15-16-17(19)14-5-3-2-4-6-14/h2-10,19H,1H3",pKa1,10.96,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"acetophenone, 4-(3-hydroxy-3-phenyltriazeno)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant5976,COc1ccc(C(=O)Nc2ccc(O)cc2)cc1,"InChI=1S/C14H13NO3/c1-18-13-8-2-10(3-9-13)14(17)15-11-4-6-12(16)7-5-11/h2-9,16H,1H3,(H,15,17)",pKa1,9.55,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-hydroxyphenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5977,COc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO3/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,17H,1H3",pKaH1,2.05,30,I=0.1 (11aClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant5977,COc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO3/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.15,30,I=0.1 (11aClO4),E3bg,Approximate,D63,,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5977,COc1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C14H13NO3/c1-18-13-9-7-11(8-10-13)14(16)15(17)12-5-3-2-4-6-12/h2-10,17H,1H3",pKa1,8.15,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 4-methoxy-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5978,O=C(O)CP(=O)(c1ccccc1)c1ccccc1,"InChI=1S/C14H13O3P/c15-14(16)11-18(17,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)",pKa1,3.62,25,"C=0.01, mixed constant",E3bg,Approximate,M52,Value in mixed solvent is also given,,"acetic acid, 2-diphenylphosphinyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5979,COc1cc(N=C2C=CC(=O)C=C2)cc(OC)c1O,"InChI=1S/C14H13NO4/c1-18-12-7-10(8-13(19-2)14(12)17)15-9-3-5-11(16)6-4-9/h3-8,17H,1-2H3",pKa1,9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxy-3,5-dimethoxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant5980,COC(=O)[C-](C(=O)OC)[n+]1cccc2ccccc21,"InChI=1S/C14H13NO4/c1-18-13(16)12(14(17)19-2)15-9-5-7-10-6-3-4-8-11(10)15/h3-9H,1-2H3",pK(isomer mp 197),4.62,,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(methoxycarbonyl)quinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant5980,COC(=O)[C-](C(=O)OC)[n+]1cccc2ccccc21,"InChI=1S/C14H13NO4/c1-18-13(16)12(14(17)19-2)15-9-5-7-10-6-3-4-8-11(10)15/h3-9H,1-2H3",pK(isomer mp 213),3.82,,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(methoxycarbonyl)quinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant5981,COC(=O)[C-](C(=O)OC)c1[nH+]ccc2ccccc12,"InChI=1S/C14H12NO4/c1-18-13(16)11(14(17)19-2)12-10-6-4-3-5-9(10)7-8-15-12/h3-8H,1-2H3/q-1/p+1",pKa1,5.2,,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(methoxycarbonyl)isoquinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5982,NNC(=O)C(c1ccccc1)c1ccccc1,"InChI=1S/C14H14N2O/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H,16,17)",pKa1,2.98,25,Mixed constant(?),E3bg,Uncertain,"T43, T44",,,"acetohydrazide, 2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5982,NNC(=O)C(c1ccccc1)c1ccccc1,"InChI=1S/C14H14N2O/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H,16,17)",pKa2(NH),13,25,Mixed constant(?),O5,Uncertain,"T43, T44",,,"acetohydrazide, 2,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5983,Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1,"InChI=1S/C14H14N2O/c1-10-2-4-11(5-3-10)14(17)16-13-8-6-12(15)7-9-13/h2-9H,15H2,1H3,(H,16,17)",pKa1,4.52,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5984,COc1ccc(C(=O)Nc2ccc(N)cc2)cc1,"InChI=1S/C14H14N2O2/c1-18-13-8-2-10(3-9-13)14(17)16-12-6-4-11(15)5-7-12/h2-9H,15H2,1H3,(H,16,17)",pKa1,4.62,25,1.6% CH3CN,O5,Approximate,D46,,,"benzenecarboxamide, N-(4-aminophenyl)-4-methoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5985,CC(=O)Nc1ccc(N=NN(O)c2ccccc2)cc1,"InChI=1S/C14H14N4O2/c1-11(19)15-12-7-9-13(10-8-12)16-17-18(20)14-5-3-2-4-6-14/h2-10,20H,1H3,(H,15,19)",pK(OH),11.66,25,"C=0.00004, I=0.1(KCl), mixed constant",O5,Approximate,"P89, P91",,,"acetamide, N-[4-(3-hydroxy-3-phenyltriazeno)phenyl]-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant5986,C=CCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C14H14N2O3/c1-2-8-14(9-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h2-7H,1,8-9H2,(H2,15,16,17,18,19)",pKa1,7.21,25,"C=0.005, mixed constant",E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-allyl-5-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5987,NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O,"InChI=1S/C14H14N4O4/c15-11(19)10(12(16)20)6-8-7-18(14(22)17-13(8)21)9-4-2-1-3-5-9/h1-5,7,10H,6H2,(H2,15,19)(H2,16,20)(H,17,21,22)",pKa1,6.18,20,"C=0.005, mixed constant",O5,Approximate,B142,,,"propanediamide, 2-[(phenyl)-(1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl)]methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5987,NC(=O)C(Cc1cn(-c2ccccc2)c(=O)[nH]c1=O)C(N)=O,"InChI=1S/C14H14N4O4/c15-11(19)10(12(16)20)6-8-7-18(14(22)17-13(8)21)9-4-2-1-3-5-9/h1-5,7,10H,6H2,(H2,15,19)(H2,16,20)(H,17,21,22)",pKa2,13.21,20,"C=0.005, mixed constant",O6,Uncertain,B142,,,"propanediamide, 2-[(phenyl)-(1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl)]methyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant5988,Cc1ccc(N=NN(O)c2ccc(C)cc2)cc1,"InChI=1S/C14H15N3O/c1-11-3-7-13(8-4-11)15-16-17(18)14-9-5-12(2)6-10-14/h3-10,18H,1-2H3",pKa1,12.18,25,"C=0.00004, I=0.1 (KCl), mixed constant",O5,Approximate,"P89, P91",,,"triazen-3-ol, 1,3-bis(p-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5989,Cc1ccc(P(=O)(O)c2ccc(C)cc2)cc1,"InChI=1S/C14H15O2P/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)",pKa1,2.47,not_stated,"C=0.005, I<= 0.025, mixed constant +7% ethanol",E3bg,Uncertain,M57,,,Bis(p-tolyl)phosphinic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,"constant +7% ethanol" +serjeant5990,Cc1ccc(OP(=O)(O)c2ccc(C)cc2)cc1,"InChI=1S/C14H15O3P/c1-11-3-7-13(8-4-11)17-18(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)",pKa1,0.92,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4)",DIS,Uncertain,K55,,,p-Tolyl hydrogen p-tolylphosphonate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+2, +serjeant5991,O=P(O)(OCc1ccccc1)OCc1ccccc1,"InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)",pKa1,1,75.6,C=0.006-0.014,O1,Uncertain,K66,,,Dibenzyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5991,O=P(O)(OCc1ccccc1)OCc1ccccc1,"InChI=1S/C14H15O4P/c15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)",pKa1,0.7,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Dibenzyl hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant5992,Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1,"InChI=1S/C14H15O4P/c1-11-3-7-13(8-4-11)17-19(15,16)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)",pKa1,0.4,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Bis(p-tolyl) hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+2, +serjeant5992,Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2)cc1,"InChI=1S/C14H15O4P/c1-11-3-7-13(8-4-11)17-19(15,16)18-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)",pKa1,1.36,not_stated,"C=0.005, I=0.025, mixed constant, 7% ethanol",E3bg,Uncertain,M57,,,Bis(p-tolyl) hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant5993,Cc1ccc(P(=S)(S)c2ccc(C)cc2)cc1,"InChI=1S/C14H15PS2/c1-11-3-7-13(8-4-11)15(16,17)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,16,17)",pKa1,1.81,20,"C=0.005, 7% ethanol",E3bg,Very uncertain,"K6, K5",,,Bis(p-tolyl)phosphinodithioic acid,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,7% ethanol +serjeant5994,CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1,"InChI=1S/C14H16N4O2/c1-14(2)5-8(19)10(9(20)6-14)11-12-13(18-7-17-11)16-4-3-15-12/h3-4,7,10-11H,5-6H2,1-2H3,(H,16,17,18)",pKa1,3.55,20,C=0.00006-0.0007,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydropteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5994,CC1(C)CC(=O)C(C2NC=Nc3nccnc32)C(=O)C1,"InChI=1S/C14H16N4O2/c1-14(2)5-8(19)10(9(20)6-14)11-12-13(18-7-17-11)16-4-3-15-12/h3-4,7,10-11H,5-6H2,1-2H3,(H,16,17,18)",pKa2,7.69,20,C=0.00006-0.0007,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydropteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5995,CC(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C14H16N2O3/c1-9(2)14(8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7,9H,8H2,1-2H3,(H2,15,16,17,18,19)",pKa1,7.99,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-benzyl-5-isopropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5996,CCC1(CCc2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C14H16N2O3/c1-2-14(9-8-10-6-4-3-5-7-10)11(17)15-13(19)16-12(14)18/h3-7H,2,8-9H2,1H3,(H2,15,16,17,18,19)",pKa1,7.9,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(2-phenylethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant5999,O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.1,25,"I=0.1 (KCl), concentration constants","E3bg, R3g",Uncertain,U7,,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant5999,O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.79,25,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,U7,,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,25 (assumed), +serjeant5999,O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,4.99,25,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,U7,,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant5999,O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1,"InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,6.01,25,"I=0.1 (KCl), concentration constants","E3bg, R3g",Approximate,U7,,,"1,4-Phenylenedinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,25 (assumed), +serjeant6001,CCCCC(C(C)=O)C(=O)Nc1ccccc1,"InChI=1S/C14H19NO2/c1-3-4-10-13(11(2)16)14(17)15-12-8-6-5-7-9-12/h5-9,13H,3-4,10H2,1-2H3,(H,15,17)",pKa1,12.93,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"hexanamide, 2-acetyl-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol +serjeant6002,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)",pKaH1,2.4,22,"C=0.003, I=0.1(KCl), mixed constant",E3bg,Approximate,U3,,,"benzoic acid, 2,5-bis(2-hydroxyethyl amino)-4-ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant6002,CCOC(=O)c1cc(NCCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O6/c1-2-22-14(21)10-8-11(15-3-5-17)9(13(19)20)7-12(10)16-4-6-18/h7-8,15-18H,2-6H2,1H3,(H,19,20)",pKa1,5.95,22,"C=0.003, I=0.1(KCl), mixed constant",E3bg,Approximate,U3,,,"benzoic acid, 2,5-bis(2-hydroxyethyl amino)-4-ethoxycarbonyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6003,CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)18-6-13(24)20-10(14(25)26)2-9-3-15-7-19-9/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,23)(H,20,24)(H,25,26)",pKaH1,3.16,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9,12-Tetraazatetradecanoic acid, 2-(imidazol-4-yl)methyl-4,7,10,13-tetraoxo-","['OPSIN_name1', 'chemaxon_name1']",2,N-Acetylglycylglycylglycly-L-histidine,serjeant,,AH,, +serjeant6003,CC(=O)NCC(=O)NCC(=O)NCC(=O)NC(Cc1c[nH]cn1)C(=O)O,"InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)18-6-13(24)20-10(14(25)26)2-9-3-15-7-19-9/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,23)(H,20,24)(H,25,26)",pKa1,7.21,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9,12-Tetraazatetradecanoic acid, 2-(imidazol-4-yl)methyl-4,7,10,13-tetraoxo-","['OPSIN_name1', 'chemaxon_name1']",2,N-Acetylglycylglycylglycly-L-histidine,serjeant,,A,, +serjeant6004,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O7/c17-4-1-15-11-7-10(14(22)23)12(8-9(11)13(20)21)16(2-5-18)3-6-19/h7-8,15,17-19H,1-6H2,(H,20,21)(H,22,23)",pKaH1,3.65,22,I=0.1 (KCl),E3bg,Uncertain,U5,,,"1,4-Benzenedicarboxylic acid, 2-(bis(2-hydroxyethyl))amino-5-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant6004,O=C(O)c1cc(N(CCO)CCO)c(C(=O)O)cc1NCCO,"InChI=1S/C14H20N2O7/c17-4-1-15-11-7-10(14(22)23)12(8-9(11)13(20)21)16(2-5-18)3-6-19/h7-8,15,17-19H,1-6H2,(H,20,21)(H,22,23)",pKa1,8.29,22,I=0.1 (KCl),E3bg,Uncertain,U5,,,"1,4-Benzenedicarboxylic acid, 2-(bis(2-hydroxyethyl))amino-5-(2-hydroxyethyl)amino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6005,CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O,"InChI=1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3",pKa1,10.83,25,Extrapolated value,,Uncertain,C70,,,"phenol, 4-bromo-2,6-di-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6006,CC(C)(C)c1cc(N=O)cc(C(C)(C)C)c1O,"InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3",pKa1,8.18,25,,O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-nitroso-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6007,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,"InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3",pKa1,6.65,25,,O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-nitro-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6008,CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)c1O,"InChI=1S/C14H22O4S/c1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h7-8,15H,1-6H3,(H,16,17,18)",pKa2,10.4,25,,O5,Approximate,C70,,,"3,5-di-tert-butyl-4-hydroxy- Benzenesulfonic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6016,CCCCC(CC)CC1(CC)C(=O)NC(=O)NC1=O,"InChI=1S/C14H24N2O3/c1-4-7-8-10(5-2)9-14(6-3)11(17)15-13(19)16-12(14)18/h10H,4-9H2,1-3H3,(H2,15,16,17,18,19)",pKa1,7.89,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-(2-ethylhexyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.2,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.7,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.79,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.81,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.45,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.35,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.69,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.56,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.7,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.75,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.65,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.41,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Uncertain,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.91,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Uncertain,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,AH,, +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.65,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Approximate,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,25 (assumed), +serjeant6019,O=C(O)CN(CCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O8/c17-11(18)7-15(8-12(19)20)5-3-1-2-4-6-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.72,25,"C=0.005, I=0.1(KNO3)","E3bg, R3g",Approximate,G32,,,"3,10-Diazadodecanedioic acid, 3,10-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_nickname1', 'chemaxon_name1']",4,Hexamethylenedinitrilotetraacetic acid,serjeant,,A,25 (assumed), +serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.1,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,AH,, +serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.7,20,"I=0.1 (KCl), concentration constants",E3bg,Uncertain,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,AH,, +serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.67,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.17,20,"I=0.1 (KCl), concentration constants",E3bg,Approximate,S50,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,AH,, +serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.74,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,AH,20 (assumed), +serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,9.64,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6020,O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O9/c17-11(18)7-15(8-12(19)20)3-1-5-25-6-2-4-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,10.14,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,I19,,,"7-Oxa-3,11-diazatridecanedioic acid, 3,11-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,Oxydi(trimethylene)dinitrilotetraacetic acid,serjeant,,A,20 (assumed), +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.65,20,"I=0.1(KNO3), concentration constants",E3bg,Uncertain,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,8.85,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,9.46,20,"I=0.1(KNO3), concentration constants",E3bg,Approximate,A54,Thermodynamic quantities are given, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,2.4,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.5,20,"I=1.0(KNO3), concentration constants",E3bg,Uncertain,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,8.67,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,9.22,20,"I=1.0(KNO3), concentration constants",E3bg,Approximate,A55,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,20 (assumed), +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH1,1.15,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKaH2,2.4,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,AH,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa1,8.4,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,, +serjeant6021,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",pKa2,8.94,20,"I=0.5, mixed constants",O5,Uncertain,N40,, Other values in F39 and S50,"6,9-Dioxa-3,12-diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'cirpy_name1', 'cirpy_nickname2', 'pubchem_name1', 'pubchem_nickname2', 'chemaxon_name1']",7,(Ethylenedioxy)diethylenedinitrilotetraacetic acid; EGTA,serjeant,,A,, +serjeant6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH2,2.58,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,,AH,, +serjeant6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH1,3.54,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,,AH,, +serjeant6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa1,8,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,,A,, +serjeant6022,O=C(O)CN(CCN(CCO)CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C14H25N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h18H,1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa2,9.3,not_stated,"C=0.001, I=0.1 (CaCl2), mixed constants",E3bg,Uncertain,V7,,,"3,6,9-Triazaundecanedioic acid, 3,9-bis(carboxymethyl)-6-(2-hydroxyethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,N-(2-hydroxyethyl)iminobis(ethylenenitrilo)tetraacetic acid,serjeant,,A,, +serjeant6023,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",pKaH2,4.24,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"4,7-Diazadecane-2,9-diol, 4,7-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant6023,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",pKaH1,8.75,25,I=0.1(NaClO4),E3bg,Approximate,R42,,,"4,7-Diazadecane-2,9-diol, 4,7-bis(2-hydroxypropyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant6024,O=C(c1cc([N+](=O)[O-])cc(C(F)(F)F)c1)N(O)c1ccccc1,"InChI=1S/C14H9F3N2O4/c15-14(16,17)10-6-9(7-12(8-10)19(22)23)13(20)18(21)11-4-2-1-3-5-11/h1-8,21H",pKa1,7.85,25,I=0.01; phosphate buffer/benzene,DIS,Uncertain,L20,,,"benzohydroxamic acid, 5-nitro-N-phenyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6026,O=C(c1ccccc1C(F)(F)F)N(O)c1ccccc1,"InChI=1S/C14H10F3NO2/c15-14(16,17)12-9-5-4-8-11(12)13(19)18(20)10-6-2-1-3-7-10/h1-9,20H",pKa1,7.88,25,I=0.01; phosphate buffer/benzene,DIS,Uncertain,L20,,,"benzohydroxamic acid, N-phenyl-2-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6027,O=C(c1cccc(C(F)(F)F)c1)N(O)c1ccccc1,"InChI=1S/C14H10F3NO2/c15-14(16,17)11-6-4-5-10(9-11)13(19)18(20)12-7-2-1-3-8-12/h1-9,20H",pKa1,8.15,25,I=0.01; phosphate buffer/benzene,DIS,Uncertain,L20,,,"benzohydroxamic acid, N-phenyl-3-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6028,O=C(c1ccc(C(F)(F)F)cc1)N(O)c1ccccc1,"InChI=1S/C14H10F3NO2/c15-14(16,17)11-8-6-10(7-9-11)13(19)18(20)12-4-2-1-3-5-12/h1-9,20H",pKa1,7.98,25,I=0.01; phosphate buffer/chloroform,DIS,Uncertain,L20,,,"benzohydroxamic acid, N-phenyl-4-trifluoromethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6029,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C(C)=CC1=O,"InChI=1S/C14H11Cl2NO2/c1-7-4-13(18)8(2)3-12(7)17-9-5-10(15)14(19)11(16)6-9/h3-6,19H,1-2H3",pKa1,6.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6030,CC1=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C(C)C1=O,"InChI=1S/C14H11Cl2NO2/c1-7-3-9(4-8(2)13(7)18)17-10-5-11(15)14(19)12(16)6-10/h3-6,19H,1-2H3",pKa1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6031,CCc1cc(O)ccc1N=C1C=C(Br)C(=O)C(Br)=C1,"InChI=1S/C14H11Br2NO2/c1-2-8-5-10(18)3-4-13(8)17-9-6-11(15)14(19)12(16)7-9/h3-7,18H,2H2,1H3",pKa1,6.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(2-ethyl-4-hydroxyphenyl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6032,CC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=C(C)C1=O,"InChI=1S/C14H11Br2NO2/c1-7-3-9(4-8(2)13(7)18)17-10-5-11(15)14(19)12(16)6-10/h3-6,19H,1-2H3",pKa1,5.4,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2,6-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6033,CCC1=CC(=Nc2cc(Br)c(O)c(Br)c2)C=CC1=O,"InChI=1S/C14H11Br2NO2/c1-2-8-5-9(3-4-13(8)18)17-10-6-11(15)14(19)12(16)7-10/h3-7,19H,2H2,1H3",pKa1,5.2,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dibromo-4-hydroxyphenyl)imino-2-ethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6035,COc1ccc(NC(=S)c2ccccc2)cc1,"InChI=1S/C14H13NOS/c1-16-13-9-7-12(8-10-13)15-14(17)11-5-3-2-4-6-11/h2-10H,1H3,(H,15,17)",pKa1,11,not_stated,C=0.00001,O5,Uncertain,W4,,,"benzenecarbothioamide, N-(4-methoxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6036,CC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1,"InChI=1S/C14H13NO3S/c1-11(16)12-7-9-13(10-8-12)15-19(17,18)14-5-3-2-4-6-14/h2-10,15H,1H3",pKa1,6.94,20,"C=0.0001, I=0.1(KCl), mixed constant",O5,Approximate,W33,,,"benzenesulfonamide, N-(p-acetylphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6037,O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12,"InChI=1S/C14H13NO7S/c16-13(17)7-15(8-14(18)19)11-5-6-12(23(20,21)22)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,16,17)(H,18,19)(H,20,21,22)",pKa2,2.76,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6037,O=C(O)CN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12,"InChI=1S/C14H13NO7S/c16-13(17)7-15(8-14(18)19)11-5-6-12(23(20,21)22)10-4-2-1-3-9(10)11/h1-6H,7-8H2,(H,16,17)(H,18,19)(H,20,21,22)",pKa3,3.92,,Conditions not stated,O5,Uncertain,T17,,,"iminodiacetic acid, N-(4-sulfonaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6040,CC(=O)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1,"InChI=1S/C14H14N2O3S/c1-10(17)11-3-2-4-13(9-11)16-20(18,19)14-7-5-12(15)6-8-14/h2-9,16H,15H2,1H3",pK(NH),8.34,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-acetylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, +serjeant6041,CC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,"InChI=1S/C14H14N2O3S/c1-10(17)11-2-6-13(7-3-11)16-20(18,19)14-8-4-12(15)5-9-14/h2-9,16H,15H2,1H3",pK(NH),7.61,27,"I=0.1(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-acetylphenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, +serjeant6043,CN(C)c1cccc(NS(=O)(=O)c2ccc(N)cc2)c1,"InChI=1S/C14H17N3O2S/c1-17(2)13-5-3-4-12(10-13)16-20(18,19)14-8-6-11(15)7-9-14/h3-10,16H,15H2,1-2H3",pK(NH),9.01,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(3-dimethylaminophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, +serjeant6044,CN(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1,"InChI=1S/C14H17N3O2S/c1-17(2)13-7-5-12(6-8-13)16-20(18,19)14-9-3-11(15)4-10-14/h3-10,16H,15H2,1-2H3",pK(NH),9.46,27,"I=0.2(NaCl), mixed constant",O5,Uncertain,Y14,,,"benzenesulfonamide, 4-amino-N(S)-(4-dimethylaminophenyl)-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,other,27+2, +serjeant6045,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",pKa1(COOH),1.95,,pK1 was determined from infra-red measurements in D2O and corrected to corresponding value in water by subtracting 0.5 pK unit,E3bg/O5,Uncertain,K34,,,"butanoic acid, 2-amino-4-(5'-thioadenosyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Homocysteine, S-(5'-adenosyl)",serjeant,,A,,D2O +serjeant6045,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",pKa2(adenine),3.5,,pK1 was determined from infra-red measurements in D2O and corrected to corresponding value in water by subtracting 0.5 pK unit,E3bg/O5,Uncertain,K34,,,"butanoic acid, 2-amino-4-(5'-thioadenosyl)-","['chemaxon_nickname1', 'manual_only_one']",2,"Homocysteine, S-(5'-adenosyl)",serjeant,,A,,D2O +serjeant6046,CC(=O)N(c1cc(C)ccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],"InChI=1S/C14H21N3O.2ClH/c1-11-4-5-12(2)14(10-11)17(13(3)18)16-8-6-15-7-9-16;;/h4-5,10,15H,6-9H2,1-3H3;2*1H",pKa1,3.8,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,5-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6046,CC(=O)N(c1cc(C)ccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],"InChI=1S/C14H21N3O.2ClH/c1-11-4-5-12(2)14(10-11)17(13(3)18)16-8-6-15-7-9-16;;/h4-5,10,15H,6-9H2,1-3H3;2*1H",pKa2,9.3,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,5-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6047,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],"InChI=1S/C14H21N3O.2ClH/c1-11-5-4-6-12(2)14(11)17(13(3)18)16-9-7-15-8-10-16;;/h4-6,15H,7-10H2,1-3H3;2*1H",pKa1,4.2,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6047,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH2+]CC1.[Cl-].[Cl-],"InChI=1S/C14H21N3O.2ClH/c1-11-5-4-6-12(2)14(11)17(13(3)18)16-9-7-15-8-10-16;;/h4-6,15H,7-10H2,1-3H3;2*1H",pKa2,9.4,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6050,O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO,"InChI=1S/C14H28N2O5S/c17-9-1-5-15(6-2-10-18)13(21)14(22)16(7-3-11-19)8-4-12-20/h17-20H,1-12H2",pKa1,11.79,25,"I=0.1(KCl), mixed constant","O5, R4",Approximate,C13,," Values for I=0.02, 0.05, 0.25, 0.50, 1.00 also given","4,7-Diazadecan-5-one, 4,7-bis(3-hydroxypropyl)-1,10-dihydroxy-6-thioxo-",['manual_inconsistent'],1,"3-hydroxypropyl; Monothiooxamide, N,N,N,N'-tetrakis(3-hydroxypropyl)",serjeant,,A,, +serjeant6050,O=C(C(=S)N(CCCO)CCCO)N(CCCO)CCCO,"InChI=1S/C14H28N2O5S/c17-9-1-5-15(6-2-10-18)13(21)14(22)16(7-3-11-19)8-4-12-20/h17-20H,1-12H2",pKa1,11.67,25,"I=0.1(KCl), mixed constant",O5,Approximate,C13,," Values for I=0.02, 0.05, 0.25, 0.50, 1.00 also given","4,7-Diazadecan-5-one, 4,7-bis(3-hydroxypropyl)-1,10-dihydroxy-6-thioxo-",['manual_inconsistent'],1,"3-hydroxypropyl; Monothiooxamide, N,N,N,N'-tetrakis(3-hydroxypropyl)",serjeant,,A,25 (assumed), +serjeant6051,CCCC[P+](CCCC)(CCCC)CC(=O)O.[Cl-],"InChI=1S/C14H29O2P.ClH/c1-4-7-10-17(11-8-5-2,12-9-6-3)13-14(15)16;/h4-13H2,1-3H3;1H",pKa1,2.34,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,Tributyl carboxymethylphosphonium chloride,['manual_inconsistent'],1,"Acetic acid, 2-(tributylphosphonio)-, chloride",serjeant,,A,, +serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.13,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol +serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.18,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol +serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.4,18,"1% ethanol, mixed constant","O5, E3d",Uncertain,W25,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,18+2,1% ethanol +serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.18,,1% methanol,O5,,L46,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol +serjeant6054,O=C1c2ccccc2C(=O)C1c1ccccc1,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",pKa1,4.1,20,1% methanol,O5,,S142,,,"1,3-Indandione, 2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,1% methanol +serjeant6055,O=C(CC(=O)c1ccccc1)c1ccccc1,"InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2",pKa1,8.95,25,By extrapolation from values in dioxane/water and methanol/water,O5,Uncertain,L3,,,"1,3-Propanedione, 1,3-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6056,Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1,"InChI=1S/C15H12O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-9H,1H3,(H,17,18)",pKa1,3.644,25,,"C2, R1c",Approximate,B122,,,"benzoic acid, 2-(p-toluoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6057,COC1=C(C2C(=O)C=C(C)C(=O)C2O)C(=O)C=C(C)C1=O,"InChI=1S/C15H14O6/c1-6-4-8(16)10(14(20)12(6)18)11-9(17)5-7(2)13(19)15(11)21-3/h4-5,10,14,20H,1-3H3",pKa1,3.04,20,"C=0.0001, mixed constant",O5,Approximate,M128,,,"2,2'-Bi-p-benzoquinone, 3-hydroxy-3-methoxy-5,5'-dimethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6059,O=C1C2=C(CCCC2)C(=O)C1c1ccccc1,"InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2",pKa1,10.71,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6059,O=C1C2=C(CCCC2)C(=O)C1c1ccccc1,"InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2",pKa1,10.2,,1% ethanol,O,,L45,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant6060,O=C1C2=CCCCC2C(=O)C1c1ccccc1,"InChI=1S/C15H14O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-8,12-13H,4-5,9H2",pKa1,3.73,,1% methanol,O,,L45,,,"1,3-Indandione, 5,6,7,7a-tetrahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6061,O=C1C(c2ccccc2)C(=O)C2CCCCC12,"InChI=1S/C15H16O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2",pKa1,4.02,,1% methanol,O,,L45,,,"1,3-Indandione, hexahydro-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6062,CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,"InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3",pKa1,8.05,25,,O5,Approximate,C70,,,"benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6063,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O,"InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)",pKa1,10.8,25,,O5,Approximate,C70,,,"benzoic acid, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6064,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3",pKa1,12.23,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,6-di-tert-butyl-4-methyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant6065,CCCc1cc(CCC)c(O)c(CCC)c1,"InChI=1S/C15H24O/c1-4-7-12-10-13(8-5-2)15(16)14(11-12)9-6-3/h10-11,16H,4-9H2,1-3H3",pKa1,11.59,20,,O5,Approximate,D30,,,"phenol, 2,4,6-tripropyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6066,COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3",pKa1,12.15,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,6-di-tert-butyl-4-methoxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6067,O=C1c2ccccc2C(=O)C1c1ccccc1Cl,"InChI=1S/C15H9ClO2/c16-12-8-4-3-7-11(12)13-14(17)9-5-1-2-6-10(9)15(13)18/h1-8,13H",pKa1,4.11,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(2-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6068,O=C1c2ccccc2C(=O)C1c1cccc(Cl)c1,"InChI=1S/C15H9ClO2/c16-10-5-3-4-9(8-10)13-14(17)11-6-1-2-7-12(11)15(13)18/h1-8,13H",pKa1,3.51,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(3-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6069,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,"InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H",pKa1,3.72,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6069,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,"InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H",pKa1,4,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+2,1% ethanol +serjeant6069,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,"InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H",pKa1,3.54,20,"1% ethanol, mixed constant",O5,,S142,,,"1,3-Indandione, 2-(4-chlorophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant6070,O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,"InChI=1S/C15H9BrO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H",pKa1,3.54,20,,O5,,S142,,,"1,3-Indandione, 2-(4-bromophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6071,O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C15H9NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h1-8,13H",pKa1,2.39,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6071,O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C15H9NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h1-8,13H",pKa1,2.39,,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-(4-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6073,O=C1c2ccccc2C(=O)C1c1ccc(S(=O)(=O)O)cc1,"InChI=1S/C15H10O5S/c16-14-11-3-1-2-4-12(11)15(17)13(14)9-5-7-10(8-6-9)21(18,19)20/h1-8,13H,(H,18,19,20)",pKa2,3.7,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"benzenesulfonic acid, 4-(1,3-dioxo-2-indanyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6074,O=C1c2cccc(S(=O)(=O)O)c2C(=O)C1c1ccccc1,"InChI=1S/C15H10O5S/c16-14-10-7-4-8-11(21(18,19)20)13(10)15(17)12(14)9-5-2-1-3-6-9/h1-8,12H,(H,18,19,20)",pKa2,3.49,,1% methanol,O5,,L46,,,"4-Indansulfonic acid, 1,3-dioxo-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,"InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H",pKaH1,3,30,I=0.1(NaClO4),O5,Uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAN,serjeant,,AH,30-36, +serjeant6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,"InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H",pKa1,9.1,30,I=0.1(NaClO4),O5,Uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAN,serjeant,,A,30-36, +serjeant6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,"InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H",pKaH1,3.1,30,I=0.1(NaClO4),DIS,Very uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAN,serjeant,,AH,30-36 (assumed), +serjeant6075,Oc1ccc(N=Nc2ccccn2)c2ccccc12,"InChI=1S/C15H11N3O/c19-14-9-8-13(11-5-1-2-6-12(11)14)17-18-15-7-3-4-10-16-15/h1-10,19H",pKa1,9.5,30,I=0.1(NaClO4),DIS,Very uncertain,B68,,,"1-Naphthol, 4-(2-pyridylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,p-PAN,serjeant,,A,30-36 (assumed), +serjeant6076,Oc1ccc2ccccc2c1N=Nc1ccccn1,"InChI=1S/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H",pKaH1,2.9,30,I=0.1(NaClO4),DIS,Very uncertain,B67,,,"2-Naphthol, 1-(2-pyridylazo)-",['manual_inconsistent'],1,o-PAN,serjeant,,AH,30-36, +serjeant6076,Oc1ccc2ccccc2c1N=Nc1ccccn1,"InChI=1S/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H",pKa1,11.2,30,I=0.1(NaClO4),DIS,Very uncertain,B67,,,"2-Naphthol, 1-(2-pyridylazo)-",['manual_inconsistent'],1,o-PAN,serjeant,,A,30-36, +serjeant6077,O=c1[nH]c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1,"InChI=1S/C15H11N3O3/c19-13-16-14(20)18(12-9-5-2-6-10-12)15(21)17(13)11-7-3-1-4-8-11/h1-10H,(H,16,19,20)",pKa1,6.51,,Conditions not stated,,Uncertain,A73,,,"1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6078,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",pKa1,8.31,not_stated,"C=0.0001, 1% ethanol",O5,Uncertain,A8,,,"imidazolidine-2,4-dione, 5,5-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% ethanol +serjeant6079,O=C(CC(=O)c1cccc(S(=O)(=O)O)c1)c1ccccc1,"InChI=1S/C15H12O5S/c16-14(11-5-2-1-3-6-11)10-15(17)12-7-4-8-13(9-12)21(18,19)20/h1-9H,10H2,(H,18,19,20)",pKa1,8.3,,I=0.1(NaClO4),E3b,,T56,,,"benzenesulfonic acid, 3-(1,3-dioxo-3-phenyl)propyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6080,O=C(CC(=O)c1ccc(S(=O)(=O)O)cc1)c1ccccc1,"InChI=1S/C15H12O5S/c16-14(11-4-2-1-3-5-11)10-15(17)12-6-8-13(9-7-12)21(18,19)20/h1-9H,10H2,(H,18,19,20)",pKa1,8.27,,I=0.1(NaClO4),E3b,,T56,,,"benzenesulfonic acid, 4-(1,3-dioxo-3-phenyl)propyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6083,O=C(CC(=O)c1ccccc1)Nc1ccccc1,"InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pK(keto),9.41,not_stated,Mixed constants,O5,Uncertain,B82,,,"propanamide, 3-oxo-3,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6083,O=C(CC(=O)c1ccccc1)Nc1ccccc1,"InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)",pK(enol),7.22,not_stated,Mixed constants,O5,Uncertain,B82,,,"propanamide, 3-oxo-3,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6084,O=C(C=Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H",pKa1,8.64,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"propenohydroxamic acid, 3,N-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6084,O=C(C=Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H",pKa1,8.8,20,I=0.1(NaClO4),No details,Uncertain,Z8,,,"propenohydroxamic acid, 3,N-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6084,O=C(C=Cc1ccccc1)N(O)c1ccccc1,"InChI=1S/C15H13NO2/c17-15(12-11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-12,18H",pKa1,8.79,,I=0.1 (KCl),O,,Z7,,,"propenohydroxamic acid, 3,N-diphenyl-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6085,CC1(c2ccc3ccccc3c2)CC(=O)NC1=O,"InChI=1S/C15H13NO2/c1-15(9-13(17)16-14(15)18)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3,(H,16,17,18)",pKa1,8.73,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"2,5-Pyrrolidinedione, 3-methyl-3-(2-naphthyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6086,O=C1C2=C(CCCC2)C(=O)C1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C15H13NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h5-8,13H,1-4H2",pKa1,7.9,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6086,O=C1C2=C(CCCC2)C(=O)C1c1ccc([N+](=O)[O-])cc1,"InChI=1S/C15H13NO4/c17-14-11-3-1-2-4-12(11)15(18)13(14)9-5-7-10(8-6-9)16(19)20/h5-8,13H,1-4H2",pKa1,7.9,,1% methanol,O,,L45,,,"1,3-Indandione, 4,5,6,7-tetrahydro-2-(p-nitrophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6087,Cc1ccccc1N(O)C(=O)Cc1ccccc1,"InChI=1S/C15H15NO2/c1-12-7-5-6-10-14(12)16(18)15(17)11-13-8-3-2-4-9-13/h2-10,18H,11H2,1H3",pKa1,8.46,30,"C=0.001, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"acetohydroxamic acid, 2-phenyl-N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6088,COc1ccc(C(=O)N(O)c2ccccc2C)cc1,"InChI=1S/C15H15NO3/c1-11-5-3-4-6-14(11)16(18)15(17)12-7-9-13(19-2)10-8-12/h3-10,18H,1-2H3",pKa1,8.44,30,"C=0.01, I=0.1(NaClO4), concentration constant",E3bg,Approximate,D62,,,"benzohydroxamic acid, 4-methoxy-N-(o-tolyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6089,Cc1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C)cc2)cc1,"InChI=1S/C15H16O6S2/c1-12-3-7-14(8-4-12)20-22(16,17)11-23(18,19)21-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3",pKa1,7.84,not_stated,Extrapolated from data in acetone/water mixtures,E3bg,Uncertain,W5,,,"bis(p-tolyl), methanedisulfonate-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6090,CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C15H17NO6/c1-10(17)16-14(12(18)7-8-13(19)20)15(21)22-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3,(H,16,17)(H,19,20)",pKa1,4.35,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-acetylamino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6090,CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1,"InChI=1S/C15H17NO6/c1-10(17)16-14(12(18)7-8-13(19)20)15(21)22-9-11-5-3-2-4-6-11/h2-6,14H,7-9H2,1H3,(H,16,17)(H,19,20)",pKa2,8.9,22,,E3bg,Uncertain,L7,,,"hexanoic acid, 5-acetylamino-6-benzyloxy-4,6-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6091,CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1,"InChI=1S/C15H18N4O2/c1-8-18-12(13-14(19-8)17-5-4-16-13)11-9(20)6-15(2,3)7-10(11)21/h4-5,11-12H,6-7H2,1-3H3,(H,17,18,19)",pKa1,3.59,20,C=0.000054,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-2-methylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6091,CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1,"InChI=1S/C15H18N4O2/c1-8-18-12(13-14(19-8)17-5-4-16-13)11-9(20)6-15(2,3)7-10(11)21/h4-5,11-12H,6-7H2,1-3H3,(H,17,18,19)",pKa2,8.51,20,C=0.000054,O5,Approximate,A32,,,"1,3-Cyclohexanedione, 2-(3,4-dihydro-2-methylpteridin-4-yl)-5,5-dimethyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6092,CCCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O,"InChI=1S/C15H18N2O3/c1-2-3-9-15(10-11-7-5-4-6-8-11)12(18)16-14(20)17-13(15)19/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19,20)",pKa1,7.91,25,,E3ag,Approximate,K53,,,"pyrimidine-2,4,6(1H,3H,5H)-trione, 5-benzyl-5-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6093,O=C(NCC(=O)C1(C(=O)O)CCCCN1)c1ccccc1,"InChI=1S/C15H18N2O4/c18-12(15(14(20)21)8-4-5-9-17-15)10-16-13(19)11-6-2-1-3-7-11/h1-3,6-7,17H,4-5,8-10H2,(H,16,19)(H,20,21)",pK(COOH),3.5,not_stated,I=0.1(KCl),E3bg,Uncertain,W13,,,"2-Piperidinecarboxylic acid, 1-benzoylaminoacetyl-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant6094,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,"InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)",pKaH1,1.9,24.2,C=0.002,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid",serjeant,,AH,, +serjeant6094,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,"InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)",pKa1,5.1,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid",serjeant,,A,24.2 (assumed), +serjeant6094,O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1)CC(=O)O,"InChI=1S/C15H20N2O6/c18-13(19)9-16(8-12-4-2-1-3-5-12)6-7-17(10-14(20)21)11-15(22)23/h1-5H,6-11H2,(H,18,19)(H,20,21)(H,22,23)",pKa2,9.84,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-benzyl-6-carboxymethyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Ethylenedinitrilo-N-benzyl-N,N',N'-triacetic acid",serjeant,,A,24.2 (assumed), +serjeant6095,CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O,"InChI=1S/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3",pKa1,8.7,25,,O5,Approximate,C70,,,"benzenecarbonitrile, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6096,CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,"InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1",pKa1,3.76,22,,E3bg,Approximate,M53,,,"adenosine, N(6)-(3-methyl-2-butenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,"InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)",pKaH1,2.2,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,"InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)",pKa1,3.72,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,"InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)",pKa2,4.93,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6097,CCC=CC(C(=O)O)=C(C)C1CNC(C(=O)O)C1CC(=O)O,"InChI=1S/C15H21NO6/c1-3-4-5-9(14(19)20)8(2)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)",pKa3,9.82,,Conditions not stated,,Uncertain,D3,,,"hepta-2,4-diene-3-carboxylic acid, 2-(5-carboxy-4-carboxymethyl-3-pyrrolidinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6098,CC(C)(C)c1cc(C(N)=O)cc(C(C)(C)C)c1O,"InChI=1S/C15H23NO2/c1-14(2,3)10-7-9(13(16)18)8-11(12(10)17)15(4,5)6/h7-8,17H,1-6H3,(H2,16,18)",pKa1,9.53,25,,O5,Approximate,C70,,,"benzenecarboxamide, 3,5-di-tert-butyl-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6099,C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,"InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1",pKa1,11.2,,Conditions not stated,E3bg,Uncertain,K46,,,"2,6-Piperidinedione, 4-[2-(3,5-dimethyl-2-oxocyclohex-1-yl)-2-hydroxy]ethyl-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Actidione,serjeant,,A,, +serjeant6101,CCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,"InChI=1S/C15H24N2O6/c1-2-3-4-5-6-9-7-17(15(22)16-13(9)21)14-12(20)11(19)10(8-18)23-14/h7,10-12,14,18-20H,2-6,8H2,1H3,(H,16,21,22)/t10-,11-,12-,14-/m1/s1",pKa1,9.76,20,,O5,Uncertain,S138,,,"uridine, 5-hexyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6104,O=C1C(Cl)=CC(=Nc2ccc(O)c3ncccc23)C=C1Cl,"InChI=1S/C15H8Cl2N2O2/c16-10-6-8(7-11(17)15(10)21)19-12-3-4-13(20)14-9(12)2-1-5-18-14/h1-7,20H",pKa1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(8-hydroxyquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6105,O=C1C(Br)=CC(=Nc2ccc(O)c3ncccc23)C=C1Br,"InChI=1S/C15H8Br2N2O2/c16-10-6-8(7-11(17)15(10)21)19-12-3-4-13(20)14-9(12)2-1-5-18-14/h1-7,20H",pKa1,6,not_stated,"C=0.00004, 2% dioxane, mixed constant +Determination made on hydrolysed acetate",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(8-hydroxyquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6106,O=C(O)C=Cc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)ccc1O,"InChI=1S/C15H9Cl2NO4/c16-11-6-10(7-12(17)15(11)22)18-9-2-3-13(19)8(5-9)1-4-14(20)21/h1-7,19H,(H,20,21)",pKa1,5.6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"propenoic acid, 3-(5-(3,5-dichloro-4-oxo-2,5-cyclohexadien-1-ylidene)amino-2-hydroxy)phenyl-",['manual_no_smiles'],1,,serjeant,,A,,2% dioxane +serjeant6107,O=C(O)C=Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)ccc1O,"InChI=1S/C15H9Br2NO4/c16-11-6-10(7-12(17)15(11)22)18-9-2-3-13(19)8(5-9)1-4-14(20)21/h1-7,19H,(H,20,21)",pKa1,5.7,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"propenoic acid, 3-(5-(3,5-dibromo-4-oxo-2,5-cyclohexadien-1-ylidene)amino-2-hydroxy)phenyl-",['manual_no_smiles'],1,,serjeant,,A,,2% dioxane +serjeant6108,Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1,"InChI=1S/C15H11N3O2S/c19-11-6-7-12(14(20)8-11)17-18-15-16-13(9-21-15)10-4-2-1-3-5-10/h1-9,19-20H",pKa2,6.3,,,O,,M83,,,"1,3-Benzenediol, 4-(4-phenyl-1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6108,Oc1ccc(N=Nc2nc(-c3ccccc3)cs2)c(O)c1,"InChI=1S/C15H11N3O2S/c19-11-6-7-12(14(20)8-11)17-18-15-16-13(9-21-15)10-4-2-1-3-5-10/h1-9,19-20H",pKa3,9.6,,,O,,M83,,,"1,3-Benzenediol, 4-(4-phenyl-1,3-thiazol-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6109,NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,"InChI=1S/C15H12N4O3S/c16-23(21,22)11-5-3-10(4-6-11)18-19-13-7-8-14(20)15-12(13)2-1-9-17-15/h1-9,20H,(H2,16,21,22)",pKa1,9.5,,,O,,K60a,,,"benzenesulfonamide, 4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6110,C(=Cc1[nH+]ccc2ccsc12)c1ccccc1.[Cl-],InChI=1S/C15H11NS.ClH/c1-2-4-12(5-3-1)6-7-14-15-13(8-10-16-14)9-11-17-15;/h1-11H;1H,pKa1,2.8,20,,E3bg,Uncertain,D51,,,"thieno[2,3-c]pyridinium chloride, 7-styryl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6113,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH+](C)CC1.[Cl-].[Cl-],"InChI=1S/C15H23N3O.2ClH/c1-12-6-5-7-13(2)15(12)18(14(3)19)17-10-8-16(4)9-11-17;;/h5-7H,8-11H2,1-4H3;2*1H",pKa1,3.8,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6113,CC(=O)N(c1c(C)cccc1C)[NH+]1CC[NH+](C)CC1.[Cl-].[Cl-],"InChI=1S/C15H23N3O.2ClH/c1-12-6-5-7-13(2)15(12)18(14(3)19)17-10-8-16(4)9-11-17;;/h5-7H,8-11H2,1-4H3;2*1H",pKa2,9,25,,E3bg,Uncertain,F35a,,,"piperazinediium dichloride, 1-(N-acetyl-2,6-dimethylanilino)-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6114,CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],"InChI=1S/C15H29NO4.ClH/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4;/h13H,5-12H2,1-4H3;1H",pKa1,3.6,25,"C=0.01, c.m.c.=0.1",E3bg,Approximate,Y5,,,"N,N,N-Trimethyl 3-carboxy-2-octanoyloxypropylammonium chloride",['manual_inconsistent'],1,"Butanoic acid, 3-octanoyloxy-4-trimethylammonio-, chloride",serjeant,,A,, +serjeant6115,CCCCCCCCCC[N+](C)(C)C(C)C(=O)O.[Br-],"InChI=1S/C15H31NO2.BrH/c1-5-6-7-8-9-10-11-12-13-16(3,4)14(2)15(17)18;/h14H,5-13H2,1-4H3;1H",pKa1,1.75,25,"C=0.002, I=0.1(NaCl-HCl) +c.m.c.=0.01",ROT,Approximate,B99,,,"N-Decyl-N,N-dimethyl-N-(1-carboxyethyl)ammonium bromide","['OPSIN_name1', 'chemaxon_name1']",2,"Propanoic acid, 2-(N-decyl-N,N-dimethyl)ammonio-, bromide",serjeant,,A,, +serjeant6116,O=C(c1ccccc1)C1C(=O)c2ccccc2C1=O,"InChI=1S/C16H10O3/c17-14(10-6-2-1-3-7-10)13-15(18)11-8-4-5-9-12(11)16(13)19/h1-9,13H",pKa1,2.78,,,O,,T68,,,"1,3-Indandione, 2-benzoyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6117,O=C1c2ccccc2C(=O)C1Cc1ccccc1,"InChI=1S/C16H12O2/c17-15-12-8-4-5-9-13(12)16(18)14(15)10-11-6-2-1-3-7-11/h1-9,14H,10H2",pKa1,5.73,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-benzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6118,Oc1ccccc1-c1cc2ccccc2cc1O,"InChI=1S/C16H12O2/c17-15-8-4-3-7-13(15)14-9-11-5-1-2-6-12(11)10-16(14)18/h1-10,17-18H",pKa1,7.55,20,"C=0.0001, mixed constants",O5,Approximate,M128,,,"2-Naphthol, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6118,Oc1ccccc1-c1cc2ccccc2cc1O,"InChI=1S/C16H12O2/c17-15-8-4-3-7-13(15)14-9-11-5-1-2-6-12(11)10-16(14)18/h1-10,17-18H",pKa2,>13,20,"C=0.0001, mixed constants",O5,Uncertain,M128,,,"2-Naphthol, 3-(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20 (assumed), +serjeant6119,COc1ccccc1C1C(=O)c2ccccc2C1=O,"InChI=1S/C16H12O3/c1-19-13-9-5-4-8-12(13)14-15(17)10-6-2-3-7-11(10)16(14)18/h2-9,14H,1H3",pKa1,5.61,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(2-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6120,COc1cccc(C2C(=O)c3ccccc3C2=O)c1,"InChI=1S/C16H12O3/c1-19-11-6-4-5-10(9-11)14-15(17)12-7-2-3-8-13(12)16(14)18/h2-9,14H,1H3",pKa1,3.98,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(3-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6121,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3",pKa1,4.25,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6121,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3",pKa1,4.21,not_stated,1% methanol,E3bg,Uncertain,G46,,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6121,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3",pKa1,4.09,20,1% methanol,O5,,S142,,,"1,3-Indandione, 2-(4-methoxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6122,O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C16H14O5/c17-13(14(18)19)16(15(20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H,18,19)(H,20,21)",pKa1,2.22,20,Mixed constants,E3bg,Uncertain,S7,,,"butanedioic acid, 2-hydroxy-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6122,O=C(O)C(O)C(C(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C16H14O5/c17-13(14(18)19)16(15(20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,17H,(H,18,19)(H,20,21)",pKa2,6.35,20,Mixed constants,E3bg,Uncertain,S7,,,"butanedioic acid, 2-hydroxy-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,"InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3",pKa1,3.27,not_stated,"10% ethanol +pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,10% ethanol +serjeant6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,"InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3",pKa2,6.17,not_stated,"10% ethanol +pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,10% ethanol +serjeant6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,"InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3",pKa3,10.47,not_stated,"10% ethanol +pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,10% ethanol +serjeant6123,CCCc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,"InChI=1S/C16H14O5/c1-2-3-8-9-4-11(17)13(19)6-15(9)21-16-7-14(20)12(18)5-10(8)16/h4-7,17-19H,2-3H2,1H3",pKa4,11.6,not_stated,"10% ethanol +pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-propyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,10% ethanol +serjeant6124,CC(C)CCCC(=O)C1C(=O)c2ccccc2C1=O,"InChI=1S/C16H18O3/c1-10(2)6-5-9-13(17)14-15(18)11-7-3-4-8-12(11)16(14)19/h3-4,7-8,10,14H,5-6,9H2,1-2H3",pKa1,3.5,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-isoheptanoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+2,1% ethanol +serjeant6125,C#CC#CC=C=CC(CCC(=O)O)[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,"InChI=1S/C16H18O6/c1-2-3-4-5-6-7-11(8-9-13(18)19)16-15(21)14(20)12(17)10-22-16/h1,5,7,11-12,14-17,20-21H,8-10H2,(H,18,19)/t6?,11?,12-,14+,15-,16+/m1/s1",pKa1,4.4,,Conditions not stated,O5(?),Uncertain,B169d,,,"undeca-5,6-dien-8,10-diynoic acid, 4-(β-D-xylopyranosyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",pKa1,3.59,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Chlorogenic acid,serjeant,,A,, +serjeant6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",pKa2,8.59,25,C=0.0025,E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Chlorogenic acid,serjeant,,A,, +serjeant6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",pKa1,3.5,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Chlorogenic acid,serjeant,,A,25 (assumed), +serjeant6126,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",pKa2,8.35,25,I=0.05(KNO3),E3bg,Approximate,T39,,,"cyclohexanecarboxylic acid, 3-(3',4'-dihydroxycinnamoyl)oxy-1,4,5-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",4,Chlorogenic acid,serjeant,,A,25 (assumed), +serjeant6127,CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C16H24O2/c1-10(17)11-8-12(15(2,3)4)14(18)13(9-11)16(5,6)7/h8-9,18H,1-7H3",pKa1,8.68,25,,O5,Approximate,C70,,,"acetophenone, 3,5-di-tert-butyl-4-hydroxy-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6129,O=C1C=CC(=Nc2ccc(O)c3ccccc23)C=C1,"InChI=1S/C16H11NO2/c18-12-7-5-11(6-8-12)17-15-9-10-16(19)14-4-2-1-3-13(14)15/h1-10,19H",pKa1,9.1,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6130,O=C1CC2(C(=O)N1)c1ccccc1-c1ccccc12,"InChI=1S/C16H11NO2/c18-14-9-16(15(19)17-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18,19)",pK(NH),7.72,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"Spiro[fluorene-9,3'-pyrrolidine]-2',5'-dione","['OPSIN_name1', 'cirpy_name1', 'chemaxon_name1']",3,,serjeant,,other,,4% ethanol +serjeant6131,O=C1c2ccccc2C(=O)C1Cc1ccc(Cl)cc1,"InChI=1S/C16H11ClO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-8,14H,9H2",pKa1,5.79,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-chlorobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6132,O=C1c2ccccc2C(=O)C1Cc1ccc(Br)cc1,"InChI=1S/C16H11BrO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-8,14H,9H2",pKa1,5.71,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-bromobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6133,O=C1c2ccccc2C(=O)C1Cc1ccc(I)cc1,"InChI=1S/C16H11IO2/c17-11-7-5-10(6-8-11)9-14-15(18)12-3-1-2-4-13(12)16(14)19/h1-8,14H,9H2",pKa1,5.9,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-iodobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6134,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O,"InChI=1S/C16H11NO3/c18-13-14(19)17-15(20)16(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,17,19,20)",pKa1,5.5,20,Mixed constant,E3bg,Uncertain,H17,,,"2,3,5-Pyrrolidinetrione, 4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6135,O=C1c2ccccc2C(=O)C1Cc1ccc([N+](=O)[O-])cc1,"InChI=1S/C16H11NO4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-8,14H,9H2",pKa1,5.06,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6136,Oc1ccccc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C16H12N2O2/c19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20/h1-10,19-20H",pKa1,7.7,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6136,Oc1ccccc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C16H12N2O2/c19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20/h1-10,19-20H",pKa2,12.4,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6137,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C#N,"InChI=1S/C16H12N2O2/c1-16(13(9-17)14(19)18-15(16)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3,(H,18,19,20)",pKa1,6.2,20,"C=0.0001-0.001, 4% ethanol",E3bg,Uncertain,"F27, F29",,,"3-Pyrrolidinecarbonitrile, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6138,CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C#N,"InChI=1S/C16H12N2O2/c1-16(13(9-17)14(19)18-15(16)20)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,1H3,(H,18,19,20)",pKa1,6.25,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"3-Pyrrolidinecarbonitrile, 4-methyl-4-(2-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6139,O=C1CC(c2ccccc2)(c2ccccc2)C(=O)N1,"InChI=1S/C16H13NO2/c18-14-11-16(15(19)17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18,19)",pKa1,8.25,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3,3-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,4% ethanol +serjeant6140,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1O,"InChI=1S/C16H13NO3/c18-13-14(19)17-15(20)16(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13,18H,(H,17,19,20)",pKa1,7.65,20,Mixed constant,E3bg,Uncertain,S7,,,"2,5-Pyrrolidinedione, 3-hydroxy-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,"Malic acid imide, α,α-diphenyl",serjeant,,A,, +serjeant6141,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C16H13NO4/c1-16(12(14(19)20)13(18)17-15(16)21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H,19,20)(H,17,18,21)",pK(COOH),2.94,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxylic acid, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant6141,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(=O)O,"InChI=1S/C16H13NO4/c1-16(12(14(19)20)13(18)17-15(16)21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H,19,20)(H,17,18,21)",pK(NH),8.93,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxylic acid, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant6142,CC1=NN(c2ccccc2)C(=O)C1=NNc1ccccc1,"InChI=1S/C16H14N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-11,17H,1H3",pKa1,8.9,20,C=0.000002,O5,Uncertain,L16,,,"2-Pyrazolin-5-one, 3-methyl-1-phenyl-4-phenylhydrazono-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6143,CC1(c2cccc3ccccc23)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C16H14N2O3/c1-16(12(13(17)19)14(20)18-15(16)21)11-8-4-6-9-5-2-3-7-10(9)11/h2-8,12H,1H3,(H2,17,19)(H,18,20,21)",pKa1,7.6,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarboxamide, 4-methyl-4-(1-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6144,CC1(c2ccc3ccccc3c2)C(=O)NC(=O)C1C(N)=O,"InChI=1S/C16H14N2O3/c1-16(12(13(17)19)14(20)18-15(16)21)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12H,1H3,(H2,17,19)(H,18,20,21)",pKa1,7.7,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"3-Pyrrolidinecarboxamide, 4-methyl-4-(2-naphthyl)-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6145,O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1,"InChI=1S/C16H14O4S/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)",pKa1,2.61,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant6145,O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1,"InChI=1S/C16H14O4S/c17-15(18)13(11-7-3-1-4-8-11)21-14(16(19)20)12-9-5-2-6-10-12/h1-10,13-14H,(H,17,18)(H,19,20)",pKa2,4.22,25,C<0.001,E3bg,Approximate,S93,,,"3-Thiapentanedioic acid, 2,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant6146,CCOC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,"InChI=1S/C16H14N2O5/c1-2-23-16(22)10-3-5-11(6-4-10)17-18-12-7-8-14(19)13(9-12)15(20)21/h3-9,19H,2H2,1H3,(H,20,21)",pKa2,11.19,,,O5,,M108,,,"benzoic acid, 5-(4-ethoxycarbonylphenylazo)-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6147,CC(=O)C(C(=O)Nc1ccccc1)c1ccccc1,"InChI=1S/C16H15NO2/c1-12(18)15(13-8-4-2-5-9-13)16(19)17-14-10-6-3-7-11-14/h2-11,15H,1H3,(H,17,19)",pKa1,10,22,5% v/v ethanol; mixed constant,O5/E3bg,Uncertain,H38,,,"butanamide, 3-oxo-2,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol; +serjeant6148,CCOC(=O)c1ccc(C(=O)N(O)c2ccccc2)cc1,"InChI=1S/C16H15NO4/c1-2-21-16(19)13-10-8-12(9-11-13)15(18)17(20)14-6-4-3-5-7-14/h3-11,20H,2H2,1H3",pKa1,8,20,"C=0.001, I=0.1(KCl)",E3bg,Approximate,F28,,,Ethyl 4-(N-hydroxy-N-phenyl)carbamoylbenzoate,"['chemaxon_nickname1', 'manual_only_one']",2,"Benzohydroxamic acid, 4-ethoxycarbonyl-N-phenyl",serjeant,,A,, +serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKaH1,0.7,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKa1,2.7,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKa2,8.5,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKa3,9.7,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6149,O=C(O)CN(CC(=O)O)c1c(O)c(C(=O)O)cc2ccccc12,"InChI=1S/C15H13NO7/c17-11(18)6-16(7-12(19)20)13-9-4-2-1-3-8(9)5-10(14(13)21)15(22)23/h1-5,21H,6-7H2,(H,17,18)(H,19,20)(H,22,23)",pKa4,13.8,not_stated,,O5,Uncertain,B168,,,"iminodiacetic acid, N-(3-carboxy-2-hydroxynaphth-1-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6151,Cc1ccccc1C(c1ccccc1C)C([N+](=O)[O-])[N+](=O)[O-],"InChI=1S/C16H16N2O4/c1-11-7-3-5-9-13(11)15(16(17(19)20)18(21)22)14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3",pKa1,5.8,20,,O5,Approximate,T58a,,,"ethane, 1,1-bis(o-tolyl)-2,2-dinitro-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6152,CCOC(=O)[C-](C(=O)OCC)c1[nH+]ccc2ccccc12,"InChI=1S/C16H16NO4/c1-3-20-15(18)13(16(19)21-4-2)14-12-8-6-5-7-11(12)9-10-17-14/h5-10H,3-4H2,1-2H3/q-1/p+1",pKa1,5.5,not_stated,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(ethoxycarbonyl)isoquinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6153,CCOC(=O)[C-](C(=O)OCC)[n+]1cccc2ccccc21,"InChI=1S/C16H17NO4/c1-3-20-15(18)14(16(19)21-4-2)17-11-7-9-12-8-5-6-10-13(12)17/h5-11H,3-4H2,1-2H3",pKa1,5.03,not_stated,,O5,Uncertain,N31,Values in mixed solvents are also given,,Bis(ethoxycarbonyl)quinoliniomethanide,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6157,CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12,"InChI=1S/C16H22N2O2/c1-17(2)9-13-11-7-5-6-8-12(11)14(10-18(3)4)16(20)15(13)19/h5-8,19-20H,9-10H2,1-4H3",pKaH1,5.07,31.5,"I=0.2(KCl), mixed constants",E3bg,Approximate,S33,,,"2,3-Naphthalenediol, 1,4-bis(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant6157,CN(C)Cc1c(O)c(O)c(CN(C)C)c2ccccc12,"InChI=1S/C16H22N2O2/c1-17(2)9-13-11-7-5-6-8-12(11)14(10-18(3)4)16(20)15(13)19/h5-8,19-20H,9-10H2,1-4H3",pKa1,9.7,31.5,"I=0.2(KCl), mixed constants",E3bg,Uncertain,S33,,,"2,3-Naphthalenediol, 1,4-bis(dimethylaminomethyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,31.5 (assumed), +serjeant6161,CN(C)Cc1cc(C(C)(C)C)cc(CN(C)C)c1O,"InChI=1S/C16H28N2O/c1-16(2,3)14-8-12(10-17(4)5)15(19)13(9-14)11-18(6)7/h8-9,19H,10-11H2,1-7H3",pKa1,6.3,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-tert-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH2,2,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,AH,, +serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH1,2.75,20,I=0.1(KNO3),E3bg,Uncertain,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,AH,, +serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa1,9.91,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,A,20 (assumed), +serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa2,10.77,20,I=0.1(KNO3),E3bg,Approximate,A54,Thermodynamic quantities are also given,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,A,20 (assumed), +serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH2,2,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,AH,, +serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKaH1,2.75,20,"I=0.1(KCl), concentration constants",E3bg,Uncertain,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,AH,, +serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa1,9.94,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,A,20 (assumed), +serjeant6162,O=C(O)CN(CCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H28N2O8/c19-13(20)9-17(10-14(21)22)7-5-3-1-2-4-6-8-18(11-15(23)24)12-16(25)26/h1-12H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa2,10.75,20,"I=0.1(KCl), concentration constants",E3bg,Approximate,S50,,,"3,12-Diazatetradecanedioic acid, 3,12-bis(carboxymethyl)-","['OPSIN_name1', 'OPSIN_nickname1', 'chemaxon_name1']",3,(Octamethylenedinitrilo)tetraacetic acid,serjeant,,A,20 (assumed), +serjeant6164,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-8-17(11-14(19)20)9-10-18(12-15(21)22)13-16(23)24/h2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)",pKaH1,1.9,24.2,C=0.002,E3bg,Uncertain,B149,,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Octyl(ethylenedinitrilo)triacetic acid,serjeant,,AH,, +serjeant6164,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-8-17(11-14(19)20)9-10-18(12-15(21)22)13-16(23)24/h2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)",pKa1,6.53,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Octyl(ethylenedinitrilo)triacetic acid,serjeant,,A,24.2 (assumed), +serjeant6164,CCCCCCCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-8-17(11-14(19)20)9-10-18(12-15(21)22)13-16(23)24/h2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)",pKa2,9.76,24.2,C=0.002,E3bg,Approximate,B149,,,"3,6-Diazaoctanedioic acid, 3-(carboxymethyl)-6-octyl-","['OPSIN_name1', 'chemaxon_name1']",2,N-Octyl(ethylenedinitrilo)triacetic acid,serjeant,,A,24.2 (assumed), +serjeant6166,CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O,"InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21)",pKa1,2.43,,,,,I22,,,"hexadecanoic acid, 2-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Palmitic acid, α-sulfo",serjeant,,A,, +serjeant6166,CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O,"InChI=1S/C16H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21)",pKa2,5.15,,,,,I22,,,"hexadecanoic acid, 2-sulfo-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,"Palmitic acid, α-sulfo",serjeant,,A,, +serjeant6167,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,"InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)",pKa1,2.85,25,,,,S140,,,Bis(2-ethylhexyl) hydrogen phosphate,"['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6168,O=C1C(Cl)=CC(=Nc2ccc(O)c3ccccc23)C=C1Cl,"InChI=1S/C16H9Cl2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-8,20H",pKa1,6.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6169,O=C1C(Br)=CC(=Nc2ccc(O)c3ccccc23)C=C1Br,"InChI=1S/C16H9Br2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-8,20H",pKa1,6.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(4-hydroxynaphth-1-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6170,Cc1ccc2c(N=C3C=C(Cl)C(=O)C(Cl)=C3)ccc(O)c2n1,"InChI=1S/C16H10Cl2N2O2/c1-8-2-3-10-13(4-5-14(21)15(10)19-8)20-9-6-11(17)16(22)12(18)7-9/h2-7,21H,1H3",pKa1,5.9,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dichloro-4-(8-hydroxy-2-methylquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6171,Cc1ccc2c(N=C3C=C(Br)C(=O)C(Br)=C3)ccc(O)c2n1,"InChI=1S/C16H10Br2N2O2/c1-8-2-3-10-13(4-5-14(21)15(10)19-8)20-9-6-11(17)16(22)12(18)7-9/h2-7,21H,1H3",pKa1,6,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(8-hydroxy-2-methylquinolin-5-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6172,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,"InChI=1S/C16H10N4O12S2/c21-15-11(5-8(19(23)24)6-12(15)20(25)26)17-18-14-10-2-1-9(33(27,28)29)3-7(10)4-13(16(14)22)34(30,31)32/h1-6,21-22H,(H,27,28,29)(H,30,31,32)",pK(OH-benzene),2.02,not_stated,"I~0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6172,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c([N+](=O)[O-])c1,"InChI=1S/C16H10N4O12S2/c21-15-11(5-8(19(23)24)6-12(15)20(25)26)17-18-14-10-2-1-9(33(27,28)29)3-7(10)4-13(16(14)22)34(30,31)32/h1-6,21-22H,(H,27,28,29)(H,30,31,32)",pK(naphthalene-OH),12.2,not_stated,"I~0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6173,Oc1ccc2ccccc2c1N=Nc1ccc(Cl)cc1,"InChI=1S/C16H11ClN2O/c17-12-6-8-13(9-7-12)18-19-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10,20H",pKa2,9.3,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"2-Naphthol, 1-(4-chlorophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6174,O=[N+]([O-])c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,"InChI=1S/C16H11N3O6S/c20-16-7-6-15(14-9-12(26(23,24)25)4-5-13(14)16)18-17-10-2-1-3-11(8-10)19(21)22/h1-9,20H,(H,23,24,25)",pKa1,7.47,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6175,O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C16H11N3O6S/c20-16-8-7-15(14-9-12(26(23,24)25)5-6-13(14)16)18-17-10-1-3-11(4-2-10)19(21)22/h1-9,20H,(H,23,24,25)",pKa1,8.08,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6176,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,"InChI=1S/C16H11N3O7S/c20-10-5-9-3-1-2-4-12(9)13(6-10)17-18-14-7-11(27(24,25)26)8-15(16(14)21)19(22)23/h1-8,20-21H,(H,24,25,26)",pKa1(SO3H),3.83,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K18,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Fast Grey R.A.,serjeant,,A,, +serjeant6176,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,"InChI=1S/C16H11N3O7S/c20-10-5-9-3-1-2-4-12(9)13(6-10)17-18-14-7-11(27(24,25)26)8-15(16(14)21)19(22)23/h1-8,20-21H,(H,24,25,26)",pKa2(4-OH),10.53,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K18,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Fast Grey R.A.,serjeant,,A,, +serjeant6176,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O,"InChI=1S/C16H11N3O7S/c20-10-5-9-3-1-2-4-12(9)13(6-10)17-18-14-7-11(27(24,25)26)8-15(16(14)21)19(22)23/h1-8,20-21H,(H,24,25,26)",pKa3(3-OH),10.7,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K18,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-5-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Fast Grey R.A.,serjeant,,A,, +serjeant6177,O=[N+]([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H11N3O10S2/c20-12-7-9(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-10-3-1-2-4-11(10)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa3,8.96,25,"C=0.000025, I=0.1(NaClO4), mixed constant",O5,Approximate,T46,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6178,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)4-8-5-13(31(27,28)29)15(16(21)14(8)12)18-17-9-2-1-3-10(6-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa3,8.6,25,"C=0.000025, I=0.1(NaClO4), mixed constant",O5,Approximate,T46,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa1(SO3H),3.86,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa2(SO3H),6.8,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa3(OH),9.27,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6179,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H11N3O10S2/c20-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)18-17-9-1-3-10(4-2-9)19(22)23/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pKa4(OH),9.86,not_stated,"[Disodium salt=(Chromotrope 2B)] C=0.0002, mixed constants",E3bg,Uncertain,K21,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6180,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,"InChI=1S/C16H11N3O10S2/c20-13-7-9(19(22)23)1-4-12(13)17-18-15-11-3-2-10(30(24,25)26)5-8(11)6-14(16(15)21)31(27,28)29/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pK(OH-benzene),6.59,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6180,O=[N+]([O-])c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,"InChI=1S/C16H11N3O10S2/c20-13-7-9(19(22)23)1-4-12(13)17-18-15-11-3-2-10(30(24,25)26)5-8(11)6-14(16(15)21)31(27,28)29/h1-7,20-21H,(H,24,25,26)(H,27,28,29)",pK(naphthalene-OH),12.95,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-4-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6181,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O,"InChI=1S/C16H11N3O13S3/c20-15-11(5-9(34(27,28)29)6-12(15)19(22)23)17-18-14-10-2-1-8(33(24,25)26)3-7(10)4-13(16(14)21)35(30,31)32/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",pK(OH-benzene),4.03,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3-nitro-5-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6181,O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1O,"InChI=1S/C16H11N3O13S3/c20-15-11(5-9(34(27,28)29)6-12(15)19(22)23)17-18-14-10-2-1-8(33(24,25)26)3-7(10)4-13(16(14)21)35(30,31)32/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",pK(naphthalene-OH),12.6,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-3-nitro-5-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6182,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1,"InChI=1S/C16H11N3O13S3/c20-15-11(5-8(19(22)23)6-13(15)35(30,31)32)17-18-14-10-2-1-9(33(24,25)26)3-7(10)4-12(16(14)21)34(27,28)29/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",pK(OH-benzene),4.29,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-5-nitro-3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6182,O=[N+]([O-])c1cc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c(S(=O)(=O)O)c1,"InChI=1S/C16H11N3O13S3/c20-15-11(5-8(19(22)23)6-13(15)35(30,31)32)17-18-14-10-2-1-9(33(24,25)26)3-7(10)4-12(16(14)21)34(27,28)29/h1-6,20-21H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",pK(naphthalene-OH),11.91,not_stated,"I=0.1, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxy-5-nitro-3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6183,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,"InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)",pKa1,11.4,,,,,S106,,,"benzenesulfonic acid, 4-(2-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6184,O=S(=O)(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1,"InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)",pKa1,8.2,,,,,S106,,,"benzenesulfonic acid, 4-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6185,O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccccc3)c2c1,"InChI=1S/C16H12N2O4S/c19-16-9-8-15(18-17-11-4-2-1-3-5-11)14-10-12(23(20,21)22)6-7-13(14)16/h1-10,19H,(H,20,21,22)",pKa1,7.3,20,"C=0.000004, I=0.25 (mixed constant)",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),7.03,20,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),13.04,20,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),7.22,,"C=0.00003, extrapolation of values obtained in dioxane/water mixtures",O5,Uncertain,C68,,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),13.39,25,C=0.0004 in (CH3)4NOH,O7,Uncertain,C68,,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),6.94,30,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),6.88,40,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),6.83,50,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa2(OH),6.79,60,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),12.78,30,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),12.56,40,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),12.36,50,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6186,O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)",pKa3(OH),12.19,60,"C=0.000013, I=0.1",O5,Approximate,C67,Thermodynamic quantities are derived from the results,,"benzenesulfonic acid, 4-hydroxy-3-(2-hydroxynaphth-1-ylazo)-",['manual_inconsistent'],1,CI Mordant Violet S; Solochrome Violet R,serjeant,,A,, +serjeant6187,O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-11-7-10-3-1-2-4-13(10)14(8-11)17-18-15-9-12(24(21,22)23)5-6-16(15)20/h1-9,19-20H,(H,21,22,23)",pKa2(4-OH),7.4,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K19,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Sodium salt is Solochrome Violet R.S.,serjeant,,A,, +serjeant6187,O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-11-7-10-3-1-2-4-13(10)14(8-11)17-18-15-9-12(24(21,22)23)5-6-16(15)20/h1-9,19-20H,(H,21,22,23)",pKa3(3-OH),9.45,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K19,,,"benzenesulfonic acid, 4-hydroxy-3-(3-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Sodium salt is Solochrome Violet R.S.,serjeant,,A,, +serjeant6188,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-15-8-6-13(11-3-1-2-4-12(11)15)17-18-14-9-10(24(21,22)23)5-7-16(14)20/h1-9,19-20H,(H,21,22,23)",pKa2(naphthalene-OH),7,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K20,,,"benzenesulfonic acid, 4-hydroxy-3-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Black P.V.,serjeant,,A,, +serjeant6188,O=S(=O)(O)c1ccc(O)c(N=Nc2ccc(O)c3ccccc23)c1,"InChI=1S/C16H12N2O5S/c19-15-8-6-13(11-3-1-2-4-12(11)15)17-18-14-9-10(24(21,22)23)5-7-16(14)20/h1-9,19-20H,(H,21,22,23)",pKa3(benzene-OH),11.3,not_stated,"C=0.0002, mixed constants",E3bg,Uncertain,K20,,,"benzenesulfonic acid, 4-hydroxy-3-(4-hydroxynaphth-1-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Solochrome Black P.V.,serjeant,,A,, +serjeant6189,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12,"InChI=1S/C16H12N2O6S/c19-9-5-6-12(14(20)7-9)17-18-13-8-15(25(22,23)24)10-3-1-2-4-11(10)16(13)21/h1-8,19-21H,(H,22,23,24)",pKa2,7,25,"C=0.00002, I=0.1",O5,Uncertain,N26,,,"1-Naphthalenesulfonic acid, 3-(2,4-dihydroxyphenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant6189,O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12,"InChI=1S/C16H12N2O6S/c19-9-5-6-12(14(20)7-9)17-18-13-8-15(25(22,23)24)10-3-1-2-4-11(10)16(13)21/h1-8,19-21H,(H,22,23,24)",pKa3,9.2,25,"C=0.00002, I=0.1",O5,Uncertain,N26,,,"1-Naphthalenesulfonic acid, 3-(2,4-dihydroxyphenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+1, +serjeant6190,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)",pKa3,9.15,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6190,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O8S2/c19-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)18-17-10-4-2-1-3-5-10/h1-8,19-20H,(H,21,22,23)(H,24,25,26)",pKa3(OH),9.3,25,"C=0.00002, I=0.1(NaClO4), mixed constant",O5,Uncertain,M87,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6191,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O8S2/c19-13-4-2-1-3-12(13)17-18-15-11-6-5-10(27(21,22)23)7-9(11)8-14(16(15)20)28(24,25)26/h1-8,19-20H,(H,21,22,23)(H,24,25,26)",pK(OH-benzene),7.3,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6191,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O8S2/c19-13-4-2-1-3-12(13)17-18-15-11-6-5-10(27(21,22)23)7-9(11)8-14(16(15)20)28(24,25)26/h1-8,19-20H,(H,21,22,23)(H,24,25,26)",pK(naphthalene-OH),12.62,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6193,O=S(=O)(O)c1ccc(N=Nc2c(O)cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)cc1,"InChI=1S/C16H12N2O10S3/c19-12-8-14(31(26,27)28)11-2-1-3-13(30(23,24)25)15(11)16(12)18-17-9-4-6-10(7-5-9)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,10.5,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,5-Naphthalenedisulfonic acid, 3-hydroxy-4-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6194,O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3c2O)cc1,"InChI=1S/C16H12N2O10S3/c19-16-13-7-11(30(23,24)25)5-6-12(13)15(31(26,27)28)8-14(16)18-17-9-1-3-10(4-2-9)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,7.2,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,6-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6195,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cccc(S(=O)(=O)O)c3c2O)cc1,"InChI=1S/C16H12N2O10S3/c19-16-14-9(2-1-3-12(14)30(23,24)25)8-13(31(26,27)28)15(16)18-17-10-4-6-11(7-5-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,9.4,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,5-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6196,O=S(=O)(O)c1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1,"InChI=1S/C16H12N2O10S3/c19-16-14(31(26,27)28)8-9-7-12(30(23,24)25)5-6-13(9)15(16)18-17-10-1-3-11(4-2-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,10.6,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6197,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)cc1,"InChI=1S/C16H12N2O10S3/c19-16-13-6-5-12(30(23,24)25)7-9(13)8-14(31(26,27)28)15(16)18-17-10-1-3-11(4-2-10)29(20,21)22/h1-8,19H,(H,20,21,22)(H,23,24,25)(H,26,27,28)",pKa3,10.4,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"2,7-Naphthalenedisulfonic acid, 4-hydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6198,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O11S3/c19-11-7-9(30(21,22)23)5-8-6-13(32(27,28)29)15(16(20)14(8)11)18-17-10-3-1-2-4-12(10)31(24,25)26/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4,9.35,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6198,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H12N2O11S3/c19-11-7-9(30(21,22)23)5-8-6-13(32(27,28)29)15(16(20)14(8)11)18-17-10-3-1-2-4-12(10)31(24,25)26/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4,9.76,25,"C=0.00003, I=0.1(NaClO4), mixed constant",O5,Uncertain,M88,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6199,O=S(=O)(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C16H12N2O11S3/c19-12-7-11(31(24,25)26)4-8-5-13(32(27,28)29)15(16(20)14(8)12)18-17-9-2-1-3-10(6-9)30(21,22)23/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4(OH),8.85,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(3-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6200,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C16H12N2O11S3/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4(OH),8.9,25,"C=0.002, I=0.1(KNO3), concentration constant",E3bg,Approximate,M10,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6202,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12,"InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)",pK(OH),12.72,25,"I=0.1(KNO3), mixed constant",O5,Approximate,E29,,,"2,7-Naphthalenedisulfonic acid, 5-amino-4-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6203,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12,"InChI=1S/C16H13N3O8S2/c17-15-13(29(25,26)27)7-12(28(22,23)24)8-5-6-10(16(21)14(8)15)19-18-9-3-1-2-4-11(9)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pKa3,7.4,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6203,Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(N=Nc3ccccc3O)c(O)c12,"InChI=1S/C16H13N3O8S2/c17-15-13(29(25,26)27)7-12(28(22,23)24)8-5-6-10(16(21)14(8)15)19-18-9-3-1-2-4-11(9)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pKa4,11.6,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6204,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12,"InChI=1S/C16H13N3O8S2/c17-10-7-9(28(22,23)24)5-8-6-13(29(25,26)27)15(16(21)14(8)10)19-18-11-3-1-2-4-12(11)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pKa3,8.4,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6204,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3O)c(O)c12,"InChI=1S/C16H13N3O8S2/c17-10-7-9(28(22,23)24)5-8-6-13(29(25,26)27)15(16(21)14(8)10)19-18-11-3-1-2-4-12(11)20/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pKa4,11.9,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(2-hydroxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6205,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,"InChI=1S/C16H13N3O8S2/c17-9-1-4-12(13(20)7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pK(OH-benzene),7.28,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(4-amino-2-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6205,Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1,"InChI=1S/C16H13N3O8S2/c17-9-1-4-12(13(20)7-9)18-19-15-11-3-2-10(28(22,23)24)5-8(11)6-14(16(15)21)29(25,26)27/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)",pK(naphthalene-OH),12.51,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(4-amino-2-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6206,N=C(N)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,"InChI=1S/C16H14N6O3S/c17-16(18)22-26(24,25)11-5-3-10(4-6-11)20-21-13-7-8-14(23)15-12(13)2-1-9-19-15/h1-9,23H,(H4,17,18,22)",pKa1,8.4,,,O,,K60a,,,"benzenesulfonamide, N-amidino-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6207,Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,"InChI=1S/C16H14N4O7S2/c17-9-1-3-10(4-2-9)19-20-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(18)14(8)16(15)21/h1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27)",pK(OH),12.34,25,"I=0.1(KNO3), mixed constant",O5,Approximate,E29,,,"2,7-Naphthalenedisulfonic acid, 4-amino-6-(4-aminophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6211,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,"InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",pK(COOH),2.8,not_stated,I=0.1 (KCl),E3bg,Uncertain,W13,,,"4,1-Thiaazabicyclo[3.2.0]heptane-2-carboxylic acid, 6-benzylcarbonylamino-3,3-dimethyl-7-oxo-","['cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_nickname1']",5,Penicillin G; Benzylpenicillinic acid,serjeant,,other,, +serjeant6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,"InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)",pKa1,4.16,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,"InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)",pKa2,6.57,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,"InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)",pKa3,7.38,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6214,O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O,"InChI=1S/C16H22N2O8P2/c19-13-7-3-1-5-11(13)15(27(21,22)23)17-9-10-18-16(28(24,25)26)12-6-2-4-8-14(12)20/h1-8,15-20H,9-10H2,(H2,21,22,23)(H2,24,25,26)",pKa4,9.61,25,"C=0.008, I=0.5(NaClO4), concentration constants",E3bg,Approximate,F26,,,"2,5-Diazahexane-1,6-diphosphonic acid, 1,6-bis(2-hydroxyphenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6215,O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1,"InChI=1S/C16H10ClN3O10S2/c17-11-5-8(20(23)24)6-12(15(11)21)18-19-14-10-2-1-9(31(25,26)27)3-7(10)4-13(16(14)22)32(28,29)30/h1-6,21-22H,(H,25,26,27)(H,28,29,30)",pK(OH-benzene),3.62,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-2-hydroxy-5-nitrophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6215,O=[N+]([O-])c1cc(Cl)c(O)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c1,"InChI=1S/C16H10ClN3O10S2/c17-11-5-8(20(23)24)6-12(15(11)21)18-19-14-10-2-1-9(31(25,26)27)3-7(10)4-13(16(14)22)32(28,29)30/h1-6,21-22H,(H,25,26,27)(H,28,29,30)",pK(naphthalene-OH),11.77,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-2-hydroxy-5-nitrophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6216,O=S(=O)(O)c1cc(N=Nc2ccc(Cl)cc2)c(O)c2ccccc12,"InChI=1S/C16H11ClN2O4S/c17-10-5-7-11(8-6-10)18-19-14-9-15(24(21,22)23)12-3-1-2-4-13(12)16(14)20/h1-9,20H,(H,21,22,23)",pKa2,7.8,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"1-Naphthalenesulfonic acid, 3-(4-chlorophenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6217,O=S(=O)(O)c1cccc2ccc(O)c(N=Nc3ccc(Cl)cc3)c12,"InChI=1S/C16H11ClN2O4S/c17-11-5-7-12(8-6-11)18-19-16-13(20)9-4-10-2-1-3-14(15(10)16)24(21,22)23/h1-9,20H,(H,21,22,23)",pKa2,12.1,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"1-Naphthalenesulfonic acid, 8-(4-chlorophenylazo)-7-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6218,O=S(=O)(O)c1cc2ccccc2c(O)c1N=Nc1ccc(Cl)cc1,"InChI=1S/C16H11ClN2O4S/c17-11-5-7-12(8-6-11)18-19-15-14(24(21,22)23)9-10-3-1-2-4-13(10)16(15)20/h1-9,20H,(H,21,22,23)",pKa2,11.3,20,mixed constant,O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 3-(4-chlorophenylazo)-4-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6219,O=S(=O)(O)c1ccc2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1,"InChI=1S/C16H11ClN2O4S/c17-11-2-4-12(5-3-11)18-19-16-14-7-6-13(24(21,22)23)9-10(14)1-8-15(16)20/h1-9,20H,(H,21,22,23)",pKa2,10.3,20,"C=0.00004, mixed constant",O5,Uncertain,S106,,,"2-Naphthalenesulfonic acid, 5-(4-chlorophenylazo)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6220,O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3cccc(Cl)c3)c2c1,"InChI=1S/C16H11ClN2O4S/c17-10-2-1-3-11(8-10)18-19-15-6-7-16(20)13-5-4-12(9-14(13)15)24(21,22)23/h1-9,20H,(H,21,22,23)",pKa1,7.49,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(3-chlorophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6221,O=S(=O)(O)c1ccc2c(O)ccc(N=Nc3ccc(Cl)cc3)c2c1,"InChI=1S/C16H11ClN2O4S/c17-10-1-3-11(4-2-10)18-19-15-7-8-16(20)13-6-5-12(9-14(13)15)24(21,22)23/h1-9,20H,(H,21,22,23)",pKa1,7.4,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(4-chlorophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6222,O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(Cl)cc3)c(O)ccc2c1,"InChI=1S/C16H11ClN2O7S2/c17-10-2-4-11(5-3-10)18-19-16-13(20)6-1-9-7-12(27(21,22)23)8-14(15(9)16)28(24,25)26/h1-8,20H,(H,21,22,23)(H,24,25,26)",pKa3,11,20,"C=0.00004, I=0.25, mixed constant",O5,Uncertain,S106,,,"1,3-Naphthalenedisulfonic acid, 3-(4-chlorophenylazo)-7-hydroxy-","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6223,O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O8S2/c17-11-2-1-3-12(20)15(11)19-18-14-10-5-4-9(28(22,23)24)6-8(10)7-13(16(14)21)29(25,26)27/h1-7,20-21H,(H,22,23,24)(H,25,26,27)",pK(OH-benzene),7.46,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(2-chloro-6-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6223,O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O8S2/c17-11-2-1-3-12(20)15(11)19-18-14-10-5-4-9(28(22,23)24)6-8(10)7-13(16(14)21)29(25,26)27/h1-7,20-21H,(H,22,23,24)(H,25,26,27)",pK(naphthalene-OH),12.5,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(2-chloro-6-hydroxyphenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa3,8,not_stated,((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) Mixed constants,E3bg,Uncertain,B150,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa4,11.9,not_stated,((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) Mixed constants,E3bg,Uncertain,B150,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa3,7.56,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) I=0.1(KNO3), mixed constants",E3bg,Approximate,N9,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa4,10.35,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) I=0.1(KNO3), mixed constants",E3bg,Approximate,N9,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa3,7.15,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) C=0.00003, I=0.1(NaClO4), mixed constants",O5,Uncertain,M89,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6224,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)",pKa4,10.48,25,"((Erio SE) is the di-sodium salt) ((Plasmocorinth) is the di-sodium salt) C=0.00003, I=0.1(NaClO4), mixed constants",O5,Uncertain,M89,,,"2,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6225,O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O11S3/c17-8-5-11(15(20)13(6-8)33(28,29)30)18-19-14-10-2-1-9(31(22,23)24)3-7(10)4-12(16(14)21)32(25,26)27/h1-6,20-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30)",pK(OH-benzene),6.62,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-6-hydroxy-5-sulfophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6225,O=S(=O)(O)c1ccc2c(N=Nc3cc(Cl)cc(S(=O)(=O)O)c3O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H11ClN2O11S3/c17-8-5-11(15(20)13(6-8)33(28,29)30)18-19-14-10-2-1-9(31(22,23)24)3-7(10)4-12(16(14)21)32(25,26)27/h1-6,20-21H,(H,22,23,24)(H,25,26,27)(H,28,29,30)",pK(naphthalene-OH),12.45,not_stated,"I=0.2, mixed constants",O5,Uncertain,S6,,,"2,7-Naphthalenedisulfonic acid, 4-(3-chloro-6-hydroxy-5-sulfophenylazo)-3-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6226,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)",pKa1,2.37,,C=0.001,O5,,A14,,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-",['manual_inconsistent'],1,Thoron,serjeant,,A,, +serjeant6226,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)",pKa2,4.35,,C=0.001,O5,,A14,,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-",['manual_inconsistent'],1,Thoron,serjeant,,A,, +serjeant6226,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)",pKa3,8.26,,C=0.001,O5,,A14,,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-",['manual_inconsistent'],1,Thoron,serjeant,,A,, +serjeant6226,O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)",pKa4,11.18,,C=0.001,O5,,A14,,,"2,7-Naphthalenedisulfonic acid, 4-(2-arsonophenylazo)-3-hydroxy-",['manual_inconsistent'],1,Thoron,serjeant,,A,, +serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa1,0.6,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, +serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa2,0.8,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, +serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa3,3.52,not_stated,"I=0.1, concentration constant",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, +serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa4,8.2,not_stated,"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, +serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa5,11.62,not_stated,"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, +serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa6,15,not_stated,Concentration constant,O7,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, +serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa3(AsO3H2),2.97,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, +serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa4(AsO3H-),7.57,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, +serjeant6227,O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3[As](=O)(O)O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa5(OH),9.98,25,"C=0.002, I=0.1(KNO3), concentration constants",E3bg,Approximate,N10,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-",['manual_inconsistent'],1,Arsenazo I,serjeant,,A,, +serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa1,0.6,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa2,0.8,not_stated,Concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa3,1.85,not_stated,"I=0.1, concentration constant",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa4,7.28,not_stated,"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa5,11.75,not_stated,"I=0.1, concentration constants",O5,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6229,O=P(O)(O)c1cc(Cl)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C16H12ClN2O11PS2/c17-8-1-2-10(12(5-8)31(22,23)24)18-19-15-13(33(28,29)30)4-7-3-9(32(25,26)27)6-11(20)14(7)16(15)21/h1-6,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)",pKa6,15.2,not_stated,Concentration constant,O7,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa1,2.12,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa2,2.42,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa3,4.02,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6230,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,"InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)",pKa4,4.34,20,"C=0.01-0.02, I=1.0(NaClO4), concentration constants",E3bg,Uncertain,K52,,,"4,4'-Carbonylbis(1,2-benzenedicarboxylic acid)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6231,O=C(c1ccccc1)c1ccc(O)c2ccccc12,"InChI=1S/C17H12O2/c18-16-11-10-15(13-8-4-5-9-14(13)16)17(19)12-6-2-1-3-7-12/h1-11,18H",pKa1,7.33,25,,O5,Approximate,C79,,,"1-Naphthol, 4-benzoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6232,Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(O)ccc12,"InChI=1S/C17H12O4/c1-10-9-14(19)21-17-12(10)7-8-13(18)15(17)16(20)11-5-3-2-4-6-11/h2-9,18H,1H3",pKa1,6.44,25,C=0.0001,O5,Approximate,M63,,,"2H-Benzopyran-2-one, 8-benzoyl-7-hydroxy-4-methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6233,O=C1c2ccccc2C(=O)C1Cc1ccc2c(c1)OCO2,"InChI=1S/C17H12O4/c18-16-11-3-1-2-4-12(11)17(19)13(16)7-10-5-6-14-15(8-10)21-9-20-14/h1-6,8,13H,7,9H2",pKa1,5.89,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(1,3-benzodioxol-5-yl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6234a,C1=CC=CC=2C3=CC=CC=C3C3(C12)[C@H]([C@H]3C(=O)O)C(=O)O,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)/t13-,14+",pKa1,2.91,10.5,I=0.097,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6234a,C1=CC=CC=2C3=CC=CC=C3C3(C12)[C@H]([C@H]3C(=O)O)C(=O)O,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)/t13-,14+",pKa2,6.66,10.5,I=0.097,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa1,2.9,24.9,I=0.095,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa2,6.54,24.9,I=0.095,E3bg,Approximate,H20,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa1,2.98,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa2,6.78,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa1,3.44,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O +serjeant6234,O=C(O)C1C(C(=O)O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H12O4/c18-15(19)13-14(16(20)21)17(13)11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8,13-14H,(H,18,19)(H,20,21)",pKa2,7.14,25,I=0.095,E3bg,Approximate,H21,,,"Spiro(cyclopropane-1,9'-fluorene)-2,3-dicarboxylic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O +serjeant6235,COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C17H14O3/c1-20-12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)17(15)19/h2-9,15H,10H2,1H3",pKa1,5.94,not_stated,C=0.0001 in 1% methanol,O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6235,COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C17H14O3/c1-20-12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)17(15)19/h2-9,15H,10H2,1H3",pKa1,4.21,,1% methanol,O5,,L46,,,"1,3-Indandione, 2-(4-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6236a,C1(=CC=CC=C1)C1([C@@H]([C@@H]1C(=O)O)C(=O)O)C1=CC=CC=C1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/t13-,14+",pKa1,2.25,10.7,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6236a,C1(=CC=CC=C1)C1([C@@H]([C@@H]1C(=O)O)C(=O)O)C1=CC=CC=C1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/t13-,14+",pKa2,9.04,10.7,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa1,2.22,25,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa2,8.96,25,"I=0.115, mixed constants",E3bg,Approximate,H20,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa1,2.3,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa2,9.2,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa1,2.58,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant6236,O=C(O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)",pKa2,9.57,25,"I=0.115, mixed constants",E3bg,Approximate,H21,,,"1,2-Cyclopropanedicarboxylic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25 (assumed),D2O +serjeant6237,O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C17H16O4/c18-15(19)11-17(12-16(20)21,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)",pKa1,4.02,25,"C=0.00125, mixed constant",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6237,O=C(O)CC(CC(=O)O)(c1ccccc1)c1ccccc1,"InChI=1S/C17H16O4/c18-15(19)11-17(12-16(20)21,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)(H,20,21)",pKa2,6.81,25,"C=0.00125, mixed constant",E3bg,Approximate,B146,,,"pentanedioic acid, 3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6238,Cc1cccc2c1[C@H](C(=O)O)[C@@]13CC(=O)[C@@](C)(CC[C@H]21)C3,"InChI=1S/C18H20O3/c1-10-4-3-5-11-12-6-7-17(2)9-18(12,8-13(17)19)15(14(10)11)16(20)21/h3-5,12,15H,6-9H2,1-2H3,(H,20,21)/t12-,15-,17+,18-/m1/s1",pKa1,4.24,25,C=0.00032,E3bg,Approximate,T33,,,"tetracyclo[7.5.1(1,12).O(1,9).O(3,8)]pentadeca-3,5,7-triene-2-carboxylic acid, 12-methyl-13-oxo-","['pubchem_nickname1', 'manual_only_one']",2,Gibberic acid,serjeant,,A,, +serjeant6239,CCOC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C17H26O3/c1-8-20-15(19)11-9-12(16(2,3)4)14(18)13(10-11)17(5,6)7/h9-10,18H,8H2,1-7H3",pKa1,9.5,25,,O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-ethoxycarbonyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6240,CCCCCCCC(CCCCCCC)(C(=O)O)C(=O)O,"InChI=1S/C17H32O4/c1-3-5-7-9-11-13-17(15(18)19,16(20)21)14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,18,19)(H,20,21)",pKa2,7.45,25,"I=0.1 (KCl), mixed constant",E3bg,Approximate,M77,,,"propanedioic acid, diheptyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6241,N#CC1C(=O)NC(=O)C12c1ccccc1-c1ccccc12,"InChI=1S/C17H10N2O2/c18-9-14-15(20)19-16(21)17(14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)17/h1-8,14H,(H,19,20,21)",pK(NH),5.6,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,F29,,,"spiro(fluorene-9,3'-pyrrolidine)-4'-carbonitrile, 2',5'-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant6242,O=C(O)c1cc(N=Nc2ccccc2[N+](=O)[O-])c2ccccc2c1O,"InChI=1S/C17H11N3O5/c21-16-11-6-2-1-5-10(11)14(9-12(16)17(22)23)19-18-13-7-3-4-8-15(13)20(24)25/h1-9,21H,(H,22,23)",pKa2,11.69,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(2-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6243,O=C(O)c1cc(N=Nc2cccc([N+](=O)[O-])c2)c2ccccc2c1O,"InChI=1S/C17H11N3O5/c21-16-13-7-2-1-6-12(13)15(9-14(16)17(22)23)19-18-10-4-3-5-11(8-10)20(24)25/h1-9,21H,(H,22,23)",pKa2,10.84,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(3-nitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6244,N#CC1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H12N2O2/c18-11-14-15(20)19-16(21)17(14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,(H,19,20,21)",pKa1,5.18,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"3-Pyrrolidinecarbonitrile, 2,5-dioxo-4,4-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6245,O=C(O)c1ccccc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C17H12N2O3/c20-15-10-9-11-5-1-2-6-12(11)16(15)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)",pKa2,12,not_stated,I=0.1 (KCl),O5,Uncertain,D37,,,"benzoic acid, 2(2-hydroxy-1-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6246,O=C(O)c1cc(N=Nc2ccccc2)c2ccccc2c1O,"InChI=1S/C17H12N2O3/c20-16-13-9-5-4-8-12(13)15(10-14(16)17(21)22)19-18-11-6-2-1-3-7-11/h1-10,20H,(H,21,22)",pKa2,11.4,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6247,CC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C17H13NO3/c1-10(19)18-12-8-6-11(7-9-12)15-16(20)13-4-2-3-5-14(13)17(15)21/h2-9,15H,1H3,(H,18,19)",pKa1,3.82,20,1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"acetamide, N-(4-(1,3-dioxo-indan-2-yl)phenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,"InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3",pKaH1,0.28,25,I=1.0,O5,Uncertain,Z13,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,, +serjeant6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,"InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3",pKa1,4.11,25,I=1.0,O5,Approximate,Z13,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,25 (assumed), +serjeant6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,"InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3",pKa1,4.11,22,I=1.0(NaClO4),O,,Z12,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6249,CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1,"InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3",pKa1,4.04,20,"C=0.000005-0.00005, I=0.01, mixed constant",O5,Approximate,S78,,,"2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6250,NC(=O)C1C(=O)NC(=O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C17H14N2O3/c18-14(20)13-15(21)19-16(22)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H2,18,20)(H,19,21,22)",pKa1,7.44,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 2,5-dioxo-4-4-diphenyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,,4% ethanol +serjeant6251,O=C1CC(Cc2ccccc2)(c2ccccc2)C(=O)N1,"InChI=1S/C17H15NO2/c19-15-12-17(16(20)18-15,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19,20)",pKa1,8.4,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3-benzyl-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6252,CC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1,"InChI=1S/C17H17NO2/c1-13(19)16(12-14-8-4-2-5-9-14)17(20)18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,18,20)",pKa1,11.89,22,5% V/V ethanol; mixed constant,O5/E3bg,Uncertain,H38,,,"butanamide, 2-benzyl-3-oxo-N-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,V/V ethanol; +serjeant6253,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",pKa1,9.93,20,C=0.001,E3bg,Approximate,A17,,,"benzo[g]pteridine-2,4(3H,10H)-dione, 7,8-dimethyl-10-ribityl-",['manual_inconsistent'],1,Riboflavine,serjeant,,A,, +serjeant6256,CC(C)(C)c1cc([N+](C)(C)C)cc(C(C)(C)C)c1O,"InChI=1S/C17H29NO/c1-16(2,3)13-10-12(18(7,8)9)11-14(15(13)19)17(4,5)6/h10-11H,1-9H3/p+1",pKa1,9.84,25,(cation),O5,Approximate,C70,,,"phenol, 2,6-di-tert-butyl-4-trimethylammonio-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6257,O=C(O)c1cc(N=Nc2ccc(Cl)cc2)c2ccccc2c1O,"InChI=1S/C17H11ClN2O3/c18-10-5-7-11(8-6-10)19-20-15-9-14(17(22)23)16(21)13-4-2-1-3-12(13)15/h1-9,21H,(H,22,23)",pKa2,11.25,,,O5,,M108,,,"2-Naphthoic acid, 4-(4-chlorophenylazo)-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6258,O=C(O)c1cc(N=Nc2ccc(I)cc2)c2ccccc2c1O,"InChI=1S/C17H11IN2O3/c18-10-5-7-11(8-6-10)19-20-15-9-14(17(22)23)16(21)13-4-2-1-3-12(13)15/h1-9,21H,(H,22,23)",pKa2,11.28,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(4-iodophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6259,N#Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C17H11N3O4S/c18-10-11-1-3-12(4-2-11)19-20-16-7-8-17(21)14-6-5-13(9-15(14)16)25(22,23)24/h1-9,21H,(H,22,23,24)",pKa1,7.81,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(4-cyanophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6260,O=S(=O)(O)c1ccc2c(N=Nc3nc4ccccc4s3)c(O)ccc2c1,"InChI=1S/C17H11N3O4S2/c21-14-8-5-10-9-11(26(22,23)24)6-7-12(10)16(14)19-20-17-18-13-3-1-2-4-15(13)25-17/h1-9,21H,(H,22,23,24)",pKa1,8.41,25,Mixed constant,E3bg,Uncertain,N30,,,"2-Naphthalenesulfonic acid, 5-(2-benzothiazolylazo)-6-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,25+0.5, +serjeant6262,Nc1c(N=Nc2ccccc2C(=O)O)cc(S(=O)(=O)O)c2ccccc12,"InChI=1S/C17H13N3O5S/c18-16-11-6-2-1-5-10(11)15(26(23,24)25)9-14(16)20-19-13-8-4-3-7-12(13)17(21)22/h1-9H,18H2,(H,21,22)(H,23,24,25)",pKa1,3.95,not_stated,Mixed constant,O5,Uncertain,B159,,,"benzoic acid, 2-(1-amino-4-sulfonaphth-2-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6263,Cc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C17H14N2O4S/c1-11-2-4-12(5-3-11)18-19-16-8-9-17(20)14-7-6-13(10-15(14)16)24(21,22)23/h2-10,20H,1H3,(H,21,22,23)",pKa1,7.3,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6264,CC(=O)NS(=O)(=O)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,"InChI=1S/C17H14N4O4S/c1-11(22)21-26(24,25)13-6-4-12(5-7-13)19-20-15-8-9-16(23)17-14(15)3-2-10-18-17/h2-10,23H,1H3,(H,21,22)",pKa1,8.7,,,O,,K60a,,,"benzenesulfonamide, N-acetyl-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6265,Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,"InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)",pKa3,8.14,not_stated,I=0.1 (KCl),O5,Uncertain,L51,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6265,Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,"InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)",pKa4,12.35,not_stated,I=0.1 (KCl),O5,Uncertain,L51,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-5-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6266,COc1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,"InChI=1S/C17H14N2O5S/c1-24-12-4-2-3-11(9-12)18-19-16-7-8-17(20)14-6-5-13(10-15(14)16)25(21,22)23/h2-10,20H,1H3,(H,21,22,23)",pKa1,7.45,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(3-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6267,COc1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C17H14N2O5S/c1-24-12-4-2-11(3-5-12)18-19-16-8-9-17(20)14-7-6-13(10-15(14)16)25(21,22)23/h2-10,20H,1H3,(H,21,22,23)",pKa1,7.3,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 5-hydroxy-8-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6268,COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C17H14N2O9S2/c1-28-13-5-3-2-4-11(13)18-19-16-14(30(25,26)27)7-9-6-10(29(22,23)24)8-12(20)15(9)17(16)21/h2-8,20-21H,1H3,(H,22,23,24)(H,25,26,27)",pKa3,10,25,"I=0.10(KNO3), mixed constant",E3bg,Approximate,N9,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6269,C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14;/h2-12H,1H3;1H",pK(NH+),2.7,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 2-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6269,C[n+]1ccccc1C=Cc1ccc2cccc(O)c2n1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14;/h2-12H,1H3;1H",pK(OH),9.1,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 2-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6270,C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-11-3-4-13(12-19)7-9-15-10-8-14-5-2-6-16(20)17(14)18-15;/h2-12H,1H3;1H",pK(NH+),3.5,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 3-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6270,C[n+]1cccc(C=Cc2ccc3cccc(O)c3n2)c1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-11-3-4-13(12-19)7-9-15-10-8-14-5-2-6-16(20)17(14)18-15;/h2-12H,1H3;1H",pK(OH),9.7,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 3-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6271,C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-11-9-13(10-12-19)5-7-15-8-6-14-3-2-4-16(20)17(14)18-15;/h2-12H,1H3;1H",pK(NH+),2.7,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 4-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6271,C[n+]1ccc(C=Cc2ccc3cccc(O)c3n2)cc1.[Cl-],"InChI=1S/C17H14N2O.ClH/c1-19-11-9-13(10-12-19)5-7-15-8-6-14-3-2-4-16(20)17(14)18-15;/h2-12H,1H3;1H",pK(OH),9.2,not_stated,Mixed constant,O5,Uncertain,F4,,,"1-Methylpyridinium chloride, 4-[2-(8-hydroxy-2-quinolyl)vinyl]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6272,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,"InChI=1S/C17H15N3O7S2/c1-9-2-4-11(5-3-9)19-20-16-14(29(25,26)27)7-10-6-12(28(22,23)24)8-13(18)15(10)17(16)21/h2-8,21H,18H2,1H3,(H,22,23,24)(H,25,26,27)",pK(OH),12.64,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-6-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6273,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc([N+](=O)[O-])c2)C1.[Br-],"InChI=1S/C17H25N3O3.BrH/c1-3-19(4-2)17(21)15-8-6-10-18(13-15)12-14-7-5-9-16(11-14)20(22)23;/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3;1H",pKa1,6.9,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6274,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1.[Br-],"InChI=1S/C17H25N3O3.BrH/c1-3-19(4-2)17(21)15-6-5-11-18(13-15)12-14-7-9-16(10-8-14)20(22)23;/h7-10,15H,3-6,11-13H2,1-2H3;1H",pKa1,6.9,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-nitrobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6275,CCN(CC)C(=O)C1CCC[NH+](Cc2ccccc2)C1.[Br-],"InChI=1S/C17H26N2O.BrH/c1-3-19(4-2)17(20)16-11-8-12-18(14-16)13-15-9-6-5-7-10-15;/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3;1H",pKa1,7.81,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 1-benzyl-3-diethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6276,CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-],"InChI=1S/C17H33NO4.ClH/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4;/h15H,5-14H2,1-4H3;1H",pKa1,3.65,25,C=0.01 c.m.c.=0.011-0.015 (varies with pH),E3bg,Approximate,Y5,,,Trimethyl 3-carboxy-2-decanoyloxypropylammonium chloride,['manual_inconsistent'],1,"Butanoic acid, 3-decanoyloxy-4-trimethylammonio-, chloride",serjeant,,A,, +serjeant6277,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(Cl)c2)C1.[Br-],"InChI=1S/C17H25ClN2O.BrH/c1-3-20(4-2)17(21)15-8-6-10-19(13-15)12-14-7-5-9-16(18)11-14;/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3;1H",pKa1,7.38,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 1-(m-chlorobenzyl)-3-diethyl-","['chemaxon_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6278,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(Cl)cc2)C1.[Br-],"InChI=1S/C17H25ClN2O.BrH/c1-3-20(4-2)17(21)15-6-5-11-19(13-15)12-14-7-9-16(18)10-8-14;/h7-10,15H,3-6,11-13H2,1-2H3;1H",pKa1,7.55,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 1-(p-chlorobenzyl)-3-diethylcarbamoyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6279,O=C1C=CC(=O)C1C1c2ccccc2Oc2ccccc21,"InChI=1S/C18H12O3/c19-13-9-10-14(20)18(13)17-11-5-1-3-7-15(11)21-16-8-4-2-6-12(16)17/h1-10,17-18H",pKa1,9.46,,1% methanol,O,,L45,,,"4-Cyclopentene-1,3-dione, 2-(9-xanthenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6280,O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1,"InChI=1S/C18H12O6/c19-13-15(21)18(24-12-9-5-2-6-10-12)16(22)14(20)17(13)23-11-7-3-1-4-8-11/h1-10,19,22H",pKa1,2,25,"I=0.5(HCl-NaCl), concentration constants",O5,Uncertain,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6280,O=C1C(O)=C(Oc2ccccc2)C(=O)C(O)=C1Oc1ccccc1,"InChI=1S/C18H12O6/c19-13-15(21)18(24-12-9-5-2-6-10-12)16(22)14(20)17(13)23-11-7-3-1-4-8-11/h1-10,19,22H",pKa2,3,25,"I=0.5(HCl-NaCl), concentration constants",O5,Uncertain,B42,,,"1,4-Benzoquinone, 2,5-dihydroxy-3,6-diphenoxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6281,Cc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)c(C)c1,"InChI=1S/C18H14O3/c1-10-7-8-12(11(2)9-10)16(19)15-17(20)13-5-3-4-6-14(13)18(15)21/h3-9,15H,1-2H3",pKa1,3.8,18,"1% ethanol, mixed constant",O5 or E3d,Uncertain,W25,,,"1,3-Indandione, 2-(2,4-dimethylbenzoyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,18+2,1% ethanol +serjeant6283a,COC(=O)[C@@H]1[C@@H](C1(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O,"InChI=1S/C18H16O4/c1-22-17(21)15-14(16(19)20)18(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,19,20)/t14-,15+/m1/s1",pKa1(H2O cis),4.43,25,,E3bg,Approximate,H21,,,"cyclopropanecarboxylic acid, 2-methoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6283,COC(=O)C1C(C(=O)O)C1(c1ccccc1)c1ccccc1,"InChI=1S/C18H16O4/c1-22-17(21)15-14(16(19)20)18(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14-15H,1H3,(H,19,20)",pKa1,5.17,25,,E3bg,Approximate,H21,,,"cyclopropanecarboxylic acid, 2-methoxycarbonyl-3,3-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,D2O +serjeant6284,COc1ccc(CC2C(=O)c3ccccc3C2=O)cc1OC,"InChI=1S/C18H16O4/c1-21-15-8-7-11(10-16(15)22-2)9-14-17(19)12-5-3-4-6-13(12)18(14)20/h3-8,10,14H,9H2,1-2H3",pKa1,5.91,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(3,4-dimethoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6285,C[C@]12CC[C@@H]3c4ccc(O)cc4C=C[C@H]3[C@@H]1CC[C@@H]2O,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,14-17,19-20H,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",pKa1,9.74,25,"C=0.00004, I=0.03",O5,Approximate,K33,,,"Estra-1,3,5(10),6-tetrene-3,17β-diol","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",5,6-Dehydroestradiol,serjeant,,A,, +serjeant6286,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",pKa1,10.91,25,"C=0.00001, I=0.03",O5,Approximate,K33,,,"estra-1,3,5(10)-trien-17-one, 3-hydroxy-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Estrone,serjeant,,A,, +serjeant6287,C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O,"InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3/t12-,13-,15+,17+,18+/m1/s1",pKa1,9.08,25,"C=0.0001, I=0.03",O5,Approximate,K33,,,"estra-1,3,5(10)-trien-6-one, 3,17-dihydroxy-",['manual_inconsistent'],1,6-Ketoestradiol,serjeant,,A,, +serjeant6288,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1",pKa1,10.1,25,"C=0.0001, I=0.03",O5,Uncertain,K33,,,"Estra-1,3,5(10)-triene-3,17α-diol","['OPSIN_name1', 'chemaxon_name1', 'chemaxon_nickname1']",3,Estradiol-17α,serjeant,,A,, +serjeant6289,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",pKa1,10.08,25,"C=0.00005, I=0.03",O5,Approximate,K33,,,"Estra-1,3,5(10)-triene-3,17β-diol-","['OPSIN_name1', 'chemaxon_nickname1']",2,Estradiol-17β,serjeant,,A,, +serjeant6291,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,"InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3",pKa1,12.19,25,Extrapolated value,,Uncertain,C70,,,"phenol, 2,4,6-tri-tert-butyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6292,CCCCCC=CCC=CCCCCCCCC(=O)O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",pKa1,5.16,0.7,Solubility and conductivity determinations,,,M1,,,"9,12-Octadecadienoic acid",['manual_inconsistent'],1,Linoleic acid,serjeant,,A,, +serjeant6292,CCCCCC=CCC=CCCCCCCCC(=O)O,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",pKa1,4.77,25,Solubility and conductivity determinations,,,M1,,,"9,12-Octadecadienoic acid",['manual_inconsistent'],1,Linoleic acid,serjeant,,A,, +serjeant6293,O=C(O)CCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)O,"InChI=1S/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)/t15-,16-/m1/s1",pKa2,5.74,,Titration of di-K salt. pK1 not determinable due to precipitation of the mono-K salt,E,,S57,,,"octadecanedioic acid, 9,10-dihydroxy-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1', 'chemaxon_nickname1']",5,Phloionic acid,serjeant,,A,, +serjeant6294,O=C(O)CCCCCCCC(O)C(O)CCCCCCCCO,"InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)",pKa1,4.95,,,E,,S57,,,"octadecanoic acid, 9,10,18-trihydroxy-","['OPSIN_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",6,Phloionolic acid,serjeant,,A,, +serjeant6295,N#CC1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,"InChI=1S/C18H14N2O2/c19-12-15-16(21)20-17(22)18(15,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11H2,(H,20,21,22)",pKa1,5.38,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F27",,,"2,5-Pyrrolidinedione, 3-benzyl-4-cyano-3-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6296,Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,"InChI=1S/C18H14N2O3/c21-14-7-8-15(18(23)11-14)19-20-16-10-13(6-9-17(16)22)12-4-2-1-3-5-12/h1-11,21-23H",pKa1,6.7,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-((2-hydroxy-5-phenyl)phenylazo)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6296,Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,"InChI=1S/C18H14N2O3/c21-14-7-8-15(18(23)11-14)19-20-16-10-13(6-9-17(16)22)12-4-2-1-3-5-12/h1-11,21-23H",pKa2,8.1,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-((2-hydroxy-5-phenyl)phenylazo)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6296,Oc1ccc(N=Nc2cc(-c3ccccc3)ccc2O)c(O)c1,"InChI=1S/C18H14N2O3/c21-14-7-8-15(18(23)11-14)19-20-16-10-13(6-9-17(16)22)12-4-2-1-3-5-12/h1-11,21-23H",pKa3,11.4,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"1,3-Benzenediol, 4-((2-hydroxy-5-phenyl)phenylazo)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6297,Cc1ccccc1N=Nc1cc(C(=O)O)c(O)c2ccccc12,"InChI=1S/C18H14N2O3/c1-11-6-2-5-9-15(11)19-20-16-10-14(18(22)23)17(21)13-8-4-3-7-12(13)16/h2-10,21H,1H3,(H,22,23)",pKa2,11.55,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(2-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6298,Cc1cccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)c1,"InChI=1S/C18H14N2O3/c1-11-5-4-6-12(9-11)19-20-16-10-15(18(22)23)17(21)14-8-3-2-7-13(14)16/h2-10,21H,1H3,(H,22,23)",pKa2,11.43,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(3-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6299,Cc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1,"InChI=1S/C18H14N2O3/c1-11-6-8-12(9-7-11)19-20-16-10-15(18(22)23)17(21)14-5-3-2-4-13(14)16/h2-10,21H,1H3,(H,22,23)",pKa2,11.49,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6300,COc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1,"InChI=1S/C18H14N2O4/c1-24-12-8-6-11(7-9-12)19-20-16-10-15(18(22)23)17(21)14-5-3-2-4-13(14)16/h2-10,21H,1H3,(H,22,23)",pKa2,11.61,,,O5,,M108,,,"2-Naphthoic acid, 1-hydroxy-4-(4-methoxyphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6301,O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,"InChI=1S/C18H15NO4/c20-15-14(16(21)22)18(17(23)19-15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,21,22)(H,19,20,23)",pK(COOH),2.97,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant6301,O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,"InChI=1S/C18H15NO4/c20-15-14(16(21)22)18(17(23)19-15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,21,22)(H,19,20,23)",pK(NH),9.1,20,"C=0.0001-0.001, 4% ethanol, mixed constants",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxylic acid, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant6302,NC(=O)C1C(=O)NC(=O)C1(Cc1ccccc1)c1ccccc1,"InChI=1S/C18H16N2O3/c19-15(21)14-16(22)20-17(23)18(14,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H2,19,21)(H,20,22,23)",pKa1,7.58,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"3-Pyrrolidinecarboxamide, 4-benzyl-2,5-dioxo-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6303,CN(C)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C18H17NO2/c1-19(2)13-9-7-12(8-10-13)11-16-17(20)14-5-3-4-6-15(14)18(16)21/h3-10,16H,11H2,1-2H3",pKa1,~5.5,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(p-dimethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6304,O=C1CC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1,"InChI=1S/C18H17NO2/c20-16-13-18(17(21)19-16,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,20,21)",pKa1,8.9,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F27",,,"2,5-Pyrrolidinedione, 3,3-dibenzyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6305,C[N+](C)(C)c1ccc(C2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C18H18NO2/c1-19(2,3)13-10-8-12(9-11-13)16-17(20)14-6-4-5-7-15(14)18(16)21/h4-11,16H,1-3H3/q+1",pKa1,2.66,20,(cation) 1% methanol,O5,Approximate,L44,Values in mixed solvents are also given,,"1,3-Indandione, 2-(p-trimethylammoniophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6306,CC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,"InChI=1S/C18H18N2O2/c1-13(2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3",pKa1,5.5,,No details,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-isopropyl-1,2-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6307,CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)O)cc1,"InChI=1S/C18H18N2O3/c1-20(2)15-10-8-13(9-11-15)12-16(18(22)23)19-17(21)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,21)(H,22,23)",pKa1,4.75,not_stated,C=0.0008,E3bg,Uncertain,K59,,,"propenoic acid, 2-benzoylamino-3-(4-dimethylaminophenyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6308,CC(=O)C(CCc1ccccc1)C(=O)Nc1ccccc1,"InChI=1S/C18H19NO2/c1-14(20)17(13-12-15-8-4-2-5-9-15)18(21)19-16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,19,21)",pKa1,12.25,22,"5% v/v ethanol, mixed constant",O5/E3bg,Uncertain,H38,,,"butanamide, 2-acetyl-4,N-diphenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,v/v ethanol +serjeant6310,COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O,"InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3",pKaH2,3.3,20,"I=0.3, Theorell-Steinhagen - buffer",O5,Uncertain,S122,,,Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene),"['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane",serjeant,,AH,, +serjeant6310,COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O,"InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3",pKaH1,4.4,20,"I=0.3, Theorell-Steinhagen - buffer",O5,Uncertain,S122,,,Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene),"['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane",serjeant,,AH,, +serjeant6310,COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O,"InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3",pKa1,7.8,20,"I=0.3, Theorell-Steinhagen - buffer",O5,Uncertain,S122,,,Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene),"['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane",serjeant,,A,, +serjeant6310,COc1cccc(C=NCCN=Cc2cccc(OC)c2O)c1O,"InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3",pKa2,10.9,20,"I=0.3, Theorell-Steinhagen - buffer",O5,Uncertain,S122,,,Ethylenedinitrilobis(2-hydroxy-3-methoxybenzylidene),"['OPSIN_nickname1', 'manual_only_one']",2,"N,N'-Bis(2-hydroxy-3-methoxybenzylidene)-1,2-diaminoethane",serjeant,,A,, +serjeant6312,O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1,"InChI=1S/C18H22N4O4/c23-17(24)13-21(11-15-5-1-3-7-19-15)9-10-22(14-18(25)26)12-16-6-2-4-8-20-16/h1-8H,9-14H2,(H,23,24)(H,25,26)",pKa1,5.63,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"3,6-Diazaoctanedioic acid, 3,6-bis(2-pyridylmethyl)- (Ethylenedinitrilo-NN'-bis(2-pyridylmethyl)-NN'-diacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,25 (assumed), +serjeant6312,O=C(O)CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1,"InChI=1S/C18H22N4O4/c23-17(24)13-21(11-15-5-1-3-7-19-15)9-10-22(14-18(25)26)12-16-6-2-4-8-20-16/h1-8H,9-14H2,(H,23,24)(H,25,26)",pKa2,8.84,25,"I=0.1(KNO3), concentration constants",E3bg,Approximate,L1,,,"3,6-Diazaoctanedioic acid, 3,6-bis(2-pyridylmethyl)- (Ethylenedinitrilo-NN'-bis(2-pyridylmethyl)-NN'-diacetic acid)-",['manual_no_smiles'],1,,serjeant,,A,25 (assumed), +serjeant6313b,C1[C@H]([C@@H](CC2=CC=CC=C12)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,"InChI=1S/C18H22N2O8/c21-15(22)7-19(8-16(23)24)13-5-11-3-1-2-4-12(11)6-14(13)20(9-17(25)26)10-18(27)28/h1-4,13-14H,5-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t13-,14-/m1/s1",pKa1,2.2,25,"C=0.001, I=0.1(KNO3)","E3bg, R3g",Very uncertain,Y6,,,"1,2,3,4-Tetrahydronaphthalene-2,3-diyldinitrilotetraacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,, +serjeant6314,CN(C)Cc1cc(-c2ccccc2)cc(CN(C)C)c1O,"InChI=1S/C18H24N2O/c1-19(2)12-16-10-15(14-8-6-5-7-9-14)11-17(18(16)21)13-20(3)4/h5-11,21H,12-13H2,1-4H3",pKa1,5.65,25,"I=0.1(KNO3), mixed constant",E3bg,Approximate,E19,,,"phenol, 2,6-bis(dimethylaminomethyl)-4-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6315,O=C(O)CN(CC(=O)O)C1CC(N(CC(=O)O)CC(=O)O)CC(N(CC(=O)O)CC(=O)O)C1,"InChI=1S/C18H27N3O12/c22-13(23)4-19(5-14(24)25)10-1-11(20(6-15(26)27)7-16(28)29)3-12(2-10)21(8-17(30)31)9-18(32)33/h10-12H,1-9H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)",-log(k1k2k3),6.6,30,"I=0.1(KCl), concentration constants","E3bg, R3d",Approximate,G48,,,"1,3,5-Cyclohexanetriyltrinitrilohexaacetic acid","['OPSIN_name1', 'manual_only_one']",2,,serjeant,,other,, +serjeant6319,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1c1ccccc1,"InChI=1S/C18H11Cl2NO2/c19-15-9-13(10-16(20)18(15)23)21-12-6-7-17(22)14(8-12)11-4-2-1-3-5-11/h1-10,23H",pKa1,5.8,not_stated,"C=0.00004, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 4-(3,5-dichloro-4-hydroxyphenyl)imino-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6320,O=C1C(Br)=CC(=Nc2ccc(O)c(-c3ccccc3)c2)C=C1Br,"InChI=1S/C18H11Br2NO2/c19-15-9-13(10-16(20)18(15)23)21-12-6-7-17(22)14(8-12)11-4-2-1-3-5-11/h1-10,22H",pKa1,6.1,not_stated,"C=0.00002, 2% dioxane, mixed constant",O5,Uncertain,K54,,,"2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(6-hydroxybiphenyl-3-yl)imino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,2% dioxane +serjeant6321,O=S(=O)(Nc1nccs1)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1,"InChI=1S/C18H13N5O3S2/c24-16-8-7-15(14-2-1-9-19-17(14)16)22-21-12-3-5-13(6-4-12)28(25,26)23-18-20-10-11-27-18/h1-11,24H,(H,20,23)",pKa1,7.15,,,O,,K60a,,,"benzenesulfonamide, 4-(8-hydroxyquinolin-5-ylazo)-N-(1,3-thiazol-2-yl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6322,CC(=O)c1cccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)c1,"InChI=1S/C18H14N2O5S/c1-11(21)12-3-2-4-13(9-12)19-20-17-7-8-18(22)15-6-5-14(10-16(15)17)26(23,24)25/h2-10,22H,1H3,(H,23,24,25)",pKa1,7.48,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(3-acetylphenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6323,CC(=O)c1ccc(N=Nc2ccc(O)c3ccc(S(=O)(=O)O)cc23)cc1,"InChI=1S/C18H14N2O5S/c1-11(21)12-2-4-13(5-3-12)19-20-17-8-9-18(22)15-7-6-14(10-16(15)17)26(23,24)25/h2-10,22H,1H3,(H,23,24,25)",pKa1,7.94,20,"C=0.000004, I=0.25, mixed constant",O5,Uncertain,R43,,,"2-Naphthalenesulfonic acid, 8-(4-acetylphenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6324,O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C18H14N2O11S2/c21-12-7-10(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)12)20-19-11-3-1-2-4-13(11)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(COOH),2.99,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,"M90, T49",,,"acetic acid, 2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6324,O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O,"InChI=1S/C18H14N2O11S2/c21-12-7-10(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)12)20-19-11-3-1-2-4-13(11)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(OH),9.76,25,"I=0.1(NaClO4), mixed constants",O5,Approximate,"M90, T49",,,"acetic acid, 2-[2-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6325,O=C(O)COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C18H14N2O11S2/c21-13-7-12(32(25,26)27)4-9-5-14(33(28,29)30)17(18(24)16(9)13)20-19-10-2-1-3-11(6-10)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(OH),9.48,25,"C=0.00005, I=0.1(NaClO4), mixed constant",O5,Uncertain,T50,,,"2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6326,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C18H14N2O11S2/c21-13-7-12(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)13)20-19-10-1-3-11(4-2-10)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(COOH),3.04,25,"C=0.00005, I=0.1(NaClO4), mixed constants",O5,Uncertain,T50,,,"2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6326,O=C(O)COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C18H14N2O11S2/c21-13-7-12(32(25,26)27)5-9-6-14(33(28,29)30)17(18(24)16(9)13)20-19-10-1-3-11(4-2-10)31-8-15(22)23/h1-7,21,24H,8H2,(H,22,23)(H,25,26,27)(H,28,29,30)",pK(OH),9.03,25,"C=0.00005, I=0.1(NaClO4), mixed constants",O5,Uncertain,T50,,,"2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenoxy]- Acetic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6328,O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-2-8(4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)",pKa3(COOH),3.4,7,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,7-9, +serjeant6328,O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1,"InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-2-8(4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)",pKa4(OH),9.7,7,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[3-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,7-9, +serjeant6329,O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-8(2-4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)",pKa3(COOH),3.9,7,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,7-9, +serjeant6329,O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1,"InChI=1S/C18H14N2O11S2/c21-12-7-11(32(26,27)28)5-9-6-13(33(29,30)31)15(17(23)14(9)12)20-19-10-3-1-8(2-4-10)16(22)18(24)25/h1-7,16,21-23H,(H,24,25)(H,26,27,28)(H,29,30,31)",pKa4(OH),9.2,7,Mixed constants,O5,Uncertain,T47,,,"acetic acid, 2-[4-(1,8-dihydroxy-3,6-disulfonaphth-2-ylazo)phenyl]-2-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,7-9, +serjeant6330,O=S(=O)(O)c1cccc(P(c2ccccc2)c2ccccc2)c1,"InChI=1S/C18H15O3PS/c19-23(20,21)18-13-7-12-17(14-18)22(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14H,(H,19,20,21)",pKa2,0.13,25,"C=0.000123, I->0(HClO4)",O5,Uncertain,W47,, Protonation on phosphorus atom; compound undergoes self-association when C> 0.01. pK varies linearly with concentration of HClO4; pK’ = 0.13+0.5c_(HClO4),"benzenesulfonic acid, 3-diphenylphosphino-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,HClO4 +serjeant6331,CC(=O)Nc1c(N=Nc2ccccc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12,"InChI=1S/C18H15N3O8S2/c1-10(22)19-18-16-11(7-13(9-14(16)23)30(24,25)26)8-15(31(27,28)29)17(18)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)",pK(OH),10.65,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-5-hydroxy-3-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6332,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c3c2O)cc1,"InChI=1S/C18H16N4O8S2/c1-9(23)20-11-2-4-12(5-3-11)21-22-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(19)16(10)18(17)24/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)",pK(OH),12.49,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 6-(4-acetylaminophenylazo)-4-amino-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6335,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(C)c2)C1.[Br-],"InChI=1S/C18H28N2O.BrH/c1-4-20(5-2)18(21)17-10-7-11-19(14-17)13-16-9-6-8-15(3)12-16;/h6,8-9,12,17H,4-5,7,10-11,13-14H2,1-3H3;1H",pKa1,7.86,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6336,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(C)cc2)C1.[Br-],"InChI=1S/C18H28N2O.BrH/c1-4-20(5-2)18(21)17-7-6-12-19(14-17)13-16-10-8-15(3)9-11-16;/h8-11,17H,4-7,12-14H2,1-3H3;1H",pKa1,7.91,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-methylbenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6337,CCN(CC)C(=O)C1CCC[NH+](Cc2cccc(OC)c2)C1.[Br-],"InChI=1S/C18H28N2O2.BrH/c1-4-20(5-2)18(21)16-9-7-11-19(14-16)13-15-8-6-10-17(12-15)22-3;/h6,8,10,12,16H,4-5,7,9,11,13-14H2,1-3H3;1H",pKa1,7.71,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(m-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6338,CCN(CC)C(=O)C1CCC[NH+](Cc2ccc(OC)cc2)C1.[Br-],"InChI=1S/C18H28N2O2.BrH/c1-4-20(5-2)18(21)16-7-6-12-19(14-16)13-15-8-10-17(22-3)11-9-15;/h8-11,16H,4-7,12-14H2,1-3H3;1H",pKa1,7.98,25,C=0.0015,E3bg,Approximate,Q2,,,"piperidinium bromide, 3-diethylcarbamoyl-1-(p-methoxybenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6340,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1,"InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)",pKa1,5.1,20,I=0.08(KCl),E3bg,Uncertain,P10,,,"benzenesulfonic acid, 4-((4-(3-(2-arsono-4-nitrophenyl)-2-triazeno)phenyl)azo)-",['manual_inconsistent'],1,"Sulfarsazen; Azobenzene-4-sulfonic acid, 4'-(3-(2-arsono-4-nitrphenyl)-2-triazeno)",serjeant,,A,, +serjeant6340,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1,"InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)",pKa2,8.5,20,I=0.08(KCl),E3bg,Uncertain,P10,,,"benzenesulfonic acid, 4-((4-(3-(2-arsono-4-nitrophenyl)-2-triazeno)phenyl)azo)-",['manual_inconsistent'],1,"Sulfarsazen; Azobenzene-4-sulfonic acid, 4'-(3-(2-arsono-4-nitrphenyl)-2-triazeno)",serjeant,,A,, +serjeant6340,O=[N+]([O-])c1ccc(N=NNc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)c([As](=O)(O)O)c1,"InChI=1S/C18H15AsN6O8S/c26-19(27,28)17-11-15(25(29)30)7-10-18(17)23-24-22-14-3-1-12(2-4-14)20-21-13-5-8-16(9-6-13)34(31,32)33/h1-11H,(H,22,23)(H2,26,27,28)(H,31,32,33)",pKa3,11.7,20,I=0.08(KCl),E3bg,Uncertain,P10,,,"benzenesulfonic acid, 4-((4-(3-(2-arsono-4-nitrophenyl)-2-triazeno)phenyl)azo)-",['manual_inconsistent'],1,"Sulfarsazen; Azobenzene-4-sulfonic acid, 4'-(3-(2-arsono-4-nitrphenyl)-2-triazeno)",serjeant,,A,, +serjeant6341,O=C1c2ccccc2C(=O)C1c1cccc2ccccc12,"InChI=1S/C19H12O2/c20-18-15-9-3-4-10-16(15)19(21)17(18)14-11-5-7-12-6-1-2-8-13(12)14/h1-11,17H",pKa1,3.74,20,,O5,,S142,,,"1,3-Indandione, 2-(1-naphthyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6342,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2c1,"InChI=1S/C19H12O2/c20-18-15-7-3-4-8-16(15)19(21)17(18)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,17H",pKa1,3.74,20,,O5,,S142,,,"1,3-Indandione, 2-(2-naphthyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6344,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O,"InChI=1S/C19H12O6/c20-12-4-2-1-3-9(12)19-10-5-13(21)15(23)7-17(10)25-18-8-16(24)14(22)6-11(18)19/h1-8,20-23H",pKaH1,3.51,25,"C=0.00002, extrapolated to I=0 from values in LiCl solutions",O5,Approximate,N22,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,AH,,LiCl +serjeant6344,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3O)c-2cc1O,"InChI=1S/C19H12O6/c20-12-4-2-1-3-9(12)19-10-5-13(21)15(23)7-17(10)25-18-8-16(24)14(22)6-11(18)19/h1-8,20-23H",pKa2,6.25,25,"C=0.00002, extrapolated to I=0 from values in LiCl solutions",O5,Approximate,N22,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(2-hydroxyphenyl)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,,LiCl +serjeant6345,O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1,"InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H",pKa1,3.11,,,O,,L43,,,"2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)]methylene-","['OPSIN_name1', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",7,Aurin; Rosolic acid,serjeant,,A,, +serjeant6345,O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1,"InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H",pKa2,8.62,,,O,,L43,,,"2,5-Cyclohexadien-1-one, 4-[bis(p-hydroxyphenyl)]methylene-","['OPSIN_name1', 'cirpy_nickname1', 'cirpy_nickname2', 'pubchem_nickname1', 'pubchem_nickname2', 'chemaxon_name1', 'chemaxon_nickname1']",7,Aurin; Rosolic acid,serjeant,,A,, +serjeant6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,"InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H",pKaH1,2.26,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,AH,,10% ethanol +serjeant6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,"InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H",pKa1,6.06,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,10% ethanol +serjeant6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,"InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H",pKa2,9.95,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,10% ethanol +serjeant6356,O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])cc3)c-2cc1O,"InChI=1S/C19H11NO7/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-1-3-10(4-2-9)20(25)26/h1-8,21-23H",pKa3,11.6,,"10% ethanol, pk1 (protonated species)",O,,N23,,,"3H-Xanthen-3-one, 2,6,7-trihydroxy-9-(4-nitrophenyl)-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,,10% ethanol +serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa1,1.33,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, +serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,7.92,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, +serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa1,1.03,,Conditions not stated,O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, +serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,8.98,25,C=0.00002,O5,Approximate,S56,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, +serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,7.66,25,"I=0.15(NaCl), mixed constant",O5,Approximate,S56,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, +serjeant6358,O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",pKa2,7.57,37,"I=0.15(NaCl), mixed constant",O5,Approximate,S56,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)diphenol, S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Phenol red,serjeant,,A,, +serjeant6361,N#CC1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C19H16N2O2/c20-13-16-17(22)21-18(23)19(16,11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10,16H,11-12H2,(H,21,22,23)",pKa1,5.8,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29, F30",,,"3-Pyrrolidinecarbonitrile, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6362,O=C(O)C1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C19H17NO4/c21-16-15(17(22)23)19(18(24)20-16,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,22,23)(H,20,21,24)",pKa1,3.09,20,In 4% ethanol,E3bg,Uncertain,F30,,,"3-Pyrrolidinecarboxylic acid, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,4% ethanol +serjeant6363,NC(=O)C1C(=O)NC(=O)C1(Cc1ccccc1)Cc1ccccc1,"InChI=1S/C19H18N2O3/c20-16(22)15-17(23)21-18(24)19(15,11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,20,22)(H,21,23,24)",pK(NH),7.51,20,"C=0.0001-0.001, 4% ethanol, mixed constant",E3bg,Uncertain,"F29,F30",,,"3-Pyrrolidinecarboxamide, 4,4-dibenzyl-2,5-dioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,,4% ethanol +serjeant6364,CCCCC1C(=O)N(c2ccccc2)N(c2ccc([N+](=O)[O-])cc2)C1=O,"InChI=1S/C19H19N3O4/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(13-11-15)22(25)26/h4-8,10-13,17H,2-3,9H2,1H3",pKa1,3.2,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-butyl-1-(4-nitrophenyl)-2-phenyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6366,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",pKa1,4.5,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-","['OPSIN_name1', 'cirpy_name1', 'cirpy_nickname1', 'pubchem_name1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",7,Phenylbutazone,serjeant,,A,, +serjeant6367,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,"InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3",pKa1,4.7,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6368,CC(O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,"InChI=1S/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3",pKa1,4,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 4-(3-hydroxybutyl)-1,2-diphenyl-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant6369,CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O,"InChI=1S/C19H23N5O5/c1-13(25)20-8-17(26)23-16(19(29)21-9-18(27)28)7-15-11-24(12-22-15)10-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10H2,1H3,(H,20,25)(H,21,29)(H,23,26)(H,27,28)",pKaH1,3.3,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(1-benzylimidazol-4-yl)methyl-4,7,10-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant6369,CC(=O)NCC(=O)NC(Cc1cn(Cc2ccccc2)cn1)C(=O)NCC(=O)O,"InChI=1S/C19H23N5O5/c1-13(25)20-8-17(26)23-16(19(29)21-9-18(27)28)7-15-11-24(12-22-15)10-14-5-3-2-4-6-14/h2-6,11-12,16H,7-10H2,1H3,(H,20,25)(H,21,29)(H,23,26)(H,27,28)",pKa1,6.37,25,I=0.16(KCl),E3bg,Approximate,B153,,,"3,6,9-Triazaundecanoic acid, 5-(1-benzylimidazol-4-yl)methyl-4,7,10-trioxo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6370,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,"InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H",pKa2,3.62,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2,6-dibromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Bromophenol blue,serjeant,,A,, +serjeant6372,O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21,"InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H",pKa1,1.51,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Bromophenol red,serjeant,,A,, +serjeant6372,O=S1(=O)OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21,"InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H",pKa2,6.89,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromophenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Bromophenol red,serjeant,,A,, +serjeant6373,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)",pKa3,1.48,20,"C=0.0001, I=0.1, mixed constants",O5,Very uncertain,B33,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(quinolin-8-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6373,O=S(=O)(O)c1ccc2c(N=Nc3cccc4cccnc34)c(O)c(S(=O)(=O)O)cc2c1,"InChI=1S/C19H13N3O7S2/c23-19-16(31(27,28)29)10-12-9-13(30(24,25)26)6-7-14(12)18(19)22-21-15-5-1-3-11-4-2-8-20-17(11)15/h1-10,23H,(H,24,25,26)(H,27,28,29)",pKa4(OH),11.49,20,"C=0.0001, I=0.1, mixed constants",O5,Very uncertain,B33,,,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-(quinolin-8-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6374,CCc1nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)ns1,"InChI=1S/C19H16N6O3S2/c1-2-17-21-19(24-29-17)25-30(27,28)13-7-5-12(6-8-13)22-23-15-9-10-16(26)18-14(15)4-3-11-20-18/h3-11,26H,2H2,1H3,(H,24,25)",pKa1,7.7,,,O,,K60a,,,"benzenesulfonamide, N-(5-ethyl-1,2,4-thiadiazol-3-yl)-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6376,CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(C)cc3)c(O)c12,"InChI=1S/C19H17N3O8S2/c1-10-3-5-13(6-4-10)21-22-18-16(32(28,29)30)8-12-7-14(31(25,26)27)9-15(20-11(2)23)17(12)19(18)24/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)",pK(OH),10.43,25,"I=0.1(KNO3), mixed constant",O5,Approximate,E29,,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-5-hydroxy-6-(4-methylphenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6377,CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1.[I-],"InChI=1S/C19H18N2O.HI/c1-3-14-6-9-16(21(2)13-14)10-7-15-8-11-18(22)19-17(15)5-4-12-20-19;/h4-13H,3H2,1-2H3;1H",pK(NH+),3.8,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium iodide, 3-ethyl-6-(2-(8-hydroxy-5-quinolyl)vinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6377,CCc1ccc(C=Cc2ccc(O)c3ncccc23)[n+](C)c1.[I-],"InChI=1S/C19H18N2O.HI/c1-3-14-6-9-16(21(2)13-14)10-7-15-8-11-18(22)19-17(15)5-4-12-20-19;/h4-13H,3H2,1-2H3;1H",pK(OH),7.9,not_stated,Mixed constants,O5,Uncertain,F4,,,"1-Methylpyridinium iodide, 3-ethyl-6-(2-(8-hydroxy-5-quinolyl)vinyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6380,O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12,"InChI=1S/C20H14O2/c21-19-16-10-3-4-11-17(16)20(22)18(19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,18H,12H2",pKa1,5.32,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(1-naphthyl)methyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6381,CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C,"InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1",pKa1,5.7,20,Titration of Na-salt below c.m.c,E3bg,Uncertain,N43,,,Dehydroabietic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant6382,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",pKa1,6.4,20,Titration of Na-salt below c.m.c,E3bg,Uncertain,N43,,,Abietic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant6382,CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1,"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",pKa1,5.27,,Titration of Na-salt below c.m.c,,,S119,,,Abietic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant6383,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21,"InChI=1S/C20H12O11S2/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27/h1-8,23-24H,(H,25,26,27)(H,28,29,30)",pKa3,7.3,23,"I=0.1(KNO3), mixed constants",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-3-(4-sulfophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6383,O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)c(Oc3ccc(S(=O)(=O)O)cc3)c(O)c21,"InChI=1S/C20H12O11S2/c21-15-11-3-1-2-4-12(11)16(22)14-13(15)17(23)19(20(18(14)24)33(28,29)30)31-9-5-7-10(8-6-9)32(25,26)27/h1-8,23-24H,(H,25,26,27)(H,28,29,30)",pKa4,~12.4,23,"I=0.1(KNO3), mixed constants",O5,Uncertain,O29,,,"2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-3-(4-sulfophenoxy)-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,23 (assumed), +serjeant6384,O=P(O)(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1,"InChI=1S/C20H15O4P/c21-25(22,23-19-11-9-15-5-1-3-7-17(15)13-19)24-20-12-10-16-6-2-4-8-18(16)14-20/h1-14H,(H,21,22)",pKa1,0.74,20,"C=0.001 or 0.0001, I=0.1 or 1(NaClO4), concentration constant",DIS,Uncertain,K56,,,Di-(2-naphthyl) hydrogen phosphate,"['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+2, +serjeant6386,CCOC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1,"InChI=1S/C20H16N2O5/c1-2-27-20(26)12-7-9-13(10-8-12)21-22-17-11-16(19(24)25)18(23)15-6-4-3-5-14(15)17/h3-11,23H,2H2,1H3,(H,24,25)",pKa2,11.1,,,O5,,M108,,,"2-Naphthoic acid, 4-(4-ethoxycarbonylphenylazo)-1-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6388,CCN(CC)c1ccc(CC2C(=O)c3ccccc3C2=O)cc1,"InChI=1S/C20H21NO2/c1-3-21(4-2)15-11-9-14(10-12-15)13-18-19(22)16-7-5-6-8-17(16)20(18)23/h5-12,18H,3-4,13H2,1-2H3",pKa1,5.75,not_stated,"C=0.0001, 1% methanol",O5,Uncertain,S118,,,"1,3-Indandione, 2-(4-diethylaminobenzyl)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,,1% methanol +serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKaH2,2.6,20,I=0.1(KNO3),E3bg,Uncertain,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKaH1,2.6,20,I=0.1(KNO3),E3bg,Uncertain,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,, +serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKa1,9.96,20,I=0.1(KNO3),E3bg,Approximate,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), +serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKa2,10.55,20,I=0.1(KNO3),E3bg,Approximate,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), +serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKaH2,2.5,20,I=0.1(KNO3),E3bg,Uncertain,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,20 (assumed), +serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKaH1,2.5,20,I=0.1(KNO3),E3bg,Uncertain,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,AH,20 (assumed), +serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKa1,9.95,20,I=0.1(KNO3),E3bg,Approximate,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), +serjeant6390,O=C(O)CN(CCCCCCCCCCCCN(CC(=O)O)CC(=O)O)CC(=O)O,"InChI=1S/C20H36N2O8/c23-17(24)13-21(14-18(25)26)11-9-7-5-3-1-2-4-6-8-10-12-22(15-19(27)28)16-20(29)30/h1-16H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)",pKa2,10.62,20,I=0.1(KNO3),E3bg,Approximate,A55,, Concentration constants,(Dodecamethylenedinitrilo)tetraacetic acid,"['OPSIN_name1', 'manual_only_one']",2,,serjeant,,A,20 (assumed), +serjeant6392,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1,"InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)",pKa2,5.81,25,"C=0.000002, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,, (Reference S41 gives structure of Eriochrome Black T as the 8-nitro compound),"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-7-nitro-",['manual_inconsistent'],1,C I Mordant Black 11; Eriochrome Black T,serjeant,,A,, +serjeant6392,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1,"InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)",pKa2,6.3,not_stated,I=0.008,O5,Uncertain,S41,, (Reference S41 gives structure of Eriochrome Black T as the 8-nitro compound),"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-7-nitro-",['manual_inconsistent'],1,C I Mordant Black 11; Eriochrome Black T,serjeant,,A,, +serjeant6392,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1,"InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,24-25H,(H,28,29,30)",pKa3,11.55,not_stated,I=0.008,O5,Uncertain,S41,, (Reference S41 gives structure of Eriochrome Black T as the 8-nitro compound),"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-7-nitro-",['manual_inconsistent'],1,C I Mordant Black 11; Eriochrome Black T,serjeant,,A,, +serjeant6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,"InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)",pKa2,6.2,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Erichrome Black A,serjeant,,A,, +serjeant6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,"InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)",pKa3,13,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Erichrome Black A,serjeant,,A,, +serjeant6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,"InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)",pKa2,6.22,25,"C=0.000002, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Erichrome Black A,serjeant,,A,, +serjeant6394,O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12,"InChI=1S/C20H13N3O7S/c24-15-9-8-11-4-1-2-5-12(11)19(15)21-22-20-13-6-3-7-14(23(26)27)18(13)17(10-16(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)",pKa3,13.1,25,C=0.0000025 in (CH3)4NOH,O7,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-8-nitro-","['OPSIN_name1', 'chemaxon_name1']",2,Erichrome Black A,serjeant,,A,25 (assumed), +serjeant6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)",pKa2,6.2,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,CI Mordant Black 3; Erichrome Black B,serjeant,,A,, +serjeant6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)",pKa3,12.5,not_stated,I=0.008,O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,CI Mordant Black 3; Erichrome Black B,serjeant,,A,, +serjeant6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)",pKa2,6.5,25,"C=0.00004, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,CI Mordant Black 3; Erichrome Black B,serjeant,,A,, +serjeant6395,O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-17-11-18(28(25,26)27)14-7-3-4-8-15(14)19(17)22-21-16-10-9-12-5-1-2-6-13(12)20(16)24/h1-11,23-24H,(H,25,26,27)",pKa3,12.81,25,"C=0.00004, by extrapolation from values in dioxan/water mixtures",O7,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(1-hydroxy-2-naphthylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,CI Mordant Black 3; Erichrome Black B,serjeant,,A,25 (assumed), +serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa2,7.36,18,I=0.1(KCl),O5,Uncertain,H40,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,18-22, +serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa3,13.5,18,I=0.1(KCl),O5,Uncertain,H40,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,18-22, +serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa2,7,not_stated,I=0.1(KCl),O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,, +serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa3,13.5,not_stated,I=0.1(KCl),O5,Uncertain,S41,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,, +serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa2,7.31,25,"C=0.00003, by extrapolation from values in dioxan/water mixtures",O5,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,, +serjeant6396,O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12,"InChI=1S/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)",pKa3,13.8,25,C=0.00003 in (CH3)4 NOH,O7,Uncertain,C68,,,"1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-hydroxy-1-naphthylazo)-",['manual_inconsistent'],1,CI Mordant Black 17; Calcon; Erichrome Black R,serjeant,,A,25 (assumed), +serjeant6398,O=C(O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-],"InChI=1S/C20H17O2P.ClH/c21-20(22)16-23(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H",pKa1,1.77,25,"C=0.01, mixed constant",E3bg,Uncertain,M52,,,Triphenyl(carboxymethyl)phosphonium chloride,['manual_inconsistent'],1,"Acetic acid, triphenylphosphonio-, chloride",serjeant,,A,, +serjeant6399,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1,"InChI=1S/C20H18N4O9S2/c1-10(25)21-13-3-5-14(6-4-13)23-24-19-17(35(31,32)33)8-12-7-15(34(28,29)30)9-16(22-11(2)26)18(12)20(19)27/h3-9,27H,1-2H3,(H,21,25)(H,22,26)(H,28,29,30)(H,31,32,33)",pK(OH),10.41,25,"I=0.1(KNO3), mixed constant",O5,Uncertain,E29,,,"2,7-Naphthalenedisulfonic acid, 4-acetylamino-6-(4-acetylaminophenylazo)-5-hydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6403,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,"InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.56,,Conditions not stated,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Cresol red,serjeant,,AH,, +serjeant6403,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,"InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3",pKa1,8.18,,Conditions not stated,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Cresol red,serjeant,,A,, +serjeant6403,Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,"InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3",pKaH1,1.05,,Conditions not stated,O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-methylphenol), S,S,dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Cresol red,serjeant,,AH,, +serjeant6404,CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,"InChI=1S/C21H22N4O2/c1-25-11-3-2-4-18(25)15-7-10-20(22-13-15)23-24-21-17-12-16(26)8-5-14(17)6-9-19(21)27/h5-10,12-13,18,26-27H,2-4,11H2,1H3",pKaH1,1.69,18,Mean of three methods,,,S86,,,"2,7-Naphthalenediol, 1-(5-(1-methylpiperidin-2-yl)-2-pyridylazol)-",['manual_no_smiles'],1,,serjeant,,AH,, +serjeant6404,CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,"InChI=1S/C21H22N4O2/c1-25-11-3-2-4-18(25)15-7-10-20(22-13-15)23-24-21-17-12-16(26)8-5-14(17)6-9-19(21)27/h5-10,12-13,18,26-27H,2-4,11H2,1H3",pKa1,7.88,18,Mean of three methods,,,S86,,,"2,7-Naphthalenediol, 1-(5-(1-methylpiperidin-2-yl)-2-pyridylazol)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6404,CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1,"InChI=1S/C21H22N4O2/c1-25-11-3-2-4-18(25)15-7-10-20(22-13-15)23-24-21-17-12-16(26)8-5-14(17)6-9-19(21)27/h5-10,12-13,18,26-27H,2-4,11H2,1H3",pKa2,8.88,18,Mean of three methods,,,S86,,,"2,7-Naphthalenediol, 1-(5-(1-methylpiperidin-2-yl)-2-pyridylazol)-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6405,CCCCC1C(=O)N(c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O,"InChI=1S/C21H24N2O2/c1-4-5-6-19-20(24)22(17-11-7-15(2)8-12-17)23(21(19)25)18-13-9-16(3)10-14-18/h7-14,19H,4-6H2,1-3H3",pKa1,4.9,,Conditions not stated,O5,Uncertain,B181,,,"1,5-Pyrazolidinedione, 1,2-bis(p-tolyl)-4-butyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6407,Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,"InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3",pKa2,4.51,,,O,,P72,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methylphenol), S,S-dioxide-","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_nickname1']",3,Bromocresol green,serjeant,,A,, +serjeant6408,Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O,"InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3",pKa1,-0.78,not_stated,"In aq. Hcl, Ho scale",O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-6-methylphenol) S,S-dioxide","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Bromocresol purple,serjeant,,A,, +serjeant6408,Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O,"InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3",pKa1,-2.15,not_stated,"In aq. H2SO4, Ho scale",O5,Uncertain,G61,,,"4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-6-methylphenol) S,S-dioxide","['cirpy_nickname1', 'pubchem_nickname1', 'chemaxon_name1', 'chemaxon_nickname1']",4,Bromocresol purple,serjeant,,A,,H2SO4 +serjeant6409,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1,"InChI=1S/C21H18N6O3S/c1-13-12-14(2)24-21(23-13)27-31(29,30)16-7-5-15(6-8-16)25-26-18-9-10-19(28)20-17(18)4-3-11-22-20/h3-12,28H,1-2H3,(H,23,24,27)",pKa1,7.15,,,O,,K60a,,,"benzenesulfonamide, N-(4,6-dimethylpyrimidin-2-yl)-4-(8-hydroxyquinolin-5-ylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6412,CCCCC1C(=O)N(c2ccc(S(C)(=O)=O)cc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O,"InChI=1S/C21H24N2O6S2/c1-4-5-6-19-20(24)22(15-7-11-17(12-8-15)30(2,26)27)23(21(19)25)16-9-13-18(14-10-16)31(3,28)29/h7-14,19H,4-6H2,1-3H3",pKa1,2.7,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1,2-bis-(4-mesylphenyl)-4-butyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6414,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)",pKa4,8.65,25,I=0.1(NaClO4),"E3bg, R3g",Uncertain,B13,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-",['manual_inconsistent'],1,Aluminon,serjeant,,A,, +serjeant6414,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)",pKa5,8.85,25,I=0.1(NaClO4),"E3bg, R3g",Uncertain,B13,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-",['manual_inconsistent'],1,Aluminon,serjeant,,A,, +serjeant6414,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)",pKa4,8.93,25,I=0.02(NaCl),"E3bg, R3h",Uncertain,A81,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-",['manual_inconsistent'],1,Aluminon,serjeant,,A,, +serjeant6414,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)",pKa5,9.76,25,I=0.02(NaCl),"E3bg, R3h",Uncertain,A81,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-(bis(3-carboxy-4-hydroxyphenyl)methylene)-6-oxo-",['manual_inconsistent'],1,Aluminon,serjeant,,A,, +serjeant6415,Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C22H16N2O2/c25-20-12-11-17(15-6-2-1-3-7-15)14-19(20)23-24-22-18-9-5-4-8-16(18)10-13-21(22)26/h1-14,25-26H",pKa1,8,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(4-hydroxy-3-biphenylylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6415,Oc1ccc(-c2ccccc2)cc1N=Nc1c(O)ccc2ccccc12,"InChI=1S/C22H16N2O2/c25-20-12-11-17(15-6-2-1-3-7-15)14-19(20)23-24-22-18-9-5-4-8-16(18)10-13-21(22)26/h1-14,25-26H",pKa2,11.8,not_stated,I=0.1(KCl),O5,Uncertain,D37,,,"2-Naphthol, 1-(4-hydroxy-3-biphenylylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6418,CC(=O)N(c1c(C)cccc1C)N1CCN(C(=O)OCc2ccccc2)CC1,"InChI=1S/C22H27N3O3/c1-17-8-7-9-18(2)21(17)25(19(3)26)24-14-12-23(13-15-24)22(27)28-16-20-10-5-4-6-11-20/h4-11H,12-16H2,1-3H3",pKa1,4.5,25,,E3bg,Uncertain,F35a,,,"Benzyl 4-(N-acetyl-2,6-dimethylanilino)piperazine-1-carboxylate","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6420,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H12N8O18S2/c31-19-10(3-8(27(35)36)5-12(19)29(39)40)23-25-17-14(49(43,44)45)1-7-2-15(50(46,47)48)18(22(34)16(7)21(17)33)26-24-11-4-9(28(37)38)6-13(20(11)32)30(41)42/h1-6,31-34H,(H,43,44,45)(H,46,47,48)",pKa1,2.55,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-hydroxy-3,5-dinitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine S,serjeant,,A,, +serjeant6420,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H12N8O18S2/c31-19-10(3-8(27(35)36)5-12(19)29(39)40)23-25-17-14(49(43,44)45)1-7-2-15(50(46,47)48)18(22(34)16(7)21(17)33)26-24-11-4-9(28(37)38)6-13(20(11)32)30(41)42/h1-6,31-34H,(H,43,44,45)(H,46,47,48)",pKa2,10.2,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(2-hydroxy-3,5-dinitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine S,serjeant,,A,, +serjeant6421,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc([N+](=O)[O-])c4)c(O)c3c2O)c1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(7-16(41(35,36)37)19(21)25-23-12-3-1-5-14(9-12)27(31)32)8-17(42(38,39)40)20(22(18)30)26-24-13-4-2-6-15(10-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pK(OH),8.44,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6421,O=[N+]([O-])c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc([N+](=O)[O-])c4)c(O)c3c2O)c1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(7-16(41(35,36)37)19(21)25-23-12-3-1-5-14(9-12)27(31)32)8-17(42(38,39)40)20(22(18)30)26-24-13-4-2-6-15(10-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pK(OH),13.72,not_stated,,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(3-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6422,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(31)32)10-17(42(38,39)40)20(22(18)30)26-24-13-3-7-15(8-4-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pKa3,8.1,not_stated,"C=0.00002, mixed constant",O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6422,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(31)32)10-17(42(38,39)40)20(22(18)30)26-24-13-3-7-15(8-4-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pKa4,13.47,not_stated,"C=0.00002, mixed constant",O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6422,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c3c2O)cc1,"InChI=1S/C22H14N6O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(31)32)10-17(42(38,39)40)20(22(18)30)26-24-13-3-7-15(8-4-13)28(33)34/h1-10,29-30H,(H,35,36,37)(H,38,39,40)",pKa3,8,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-nitrophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6423,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H14N6O16S3/c29-20-13(7-11(27(32)33)8-14(20)28(34)35)24-26-19-16(47(42,43)44)5-9-4-15(46(39,40)41)18(21(30)17(9)22(19)31)25-23-10-2-1-3-12(6-10)45(36,37)38/h1-8,29-31H,(H,36,37,38)(H,39,40,41)(H,42,43,44)",pKa1,2.19,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-3,5-dinitrophenylazo)-6-(3-sulfophenylazo)-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Picramine M,serjeant,,A,, +serjeant6423,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4cccc(S(=O)(=O)O)c4)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H14N6O16S3/c29-20-13(7-11(27(32)33)8-14(20)28(34)35)24-26-19-16(47(42,43)44)5-9-4-15(46(39,40)41)18(21(30)17(9)22(19)31)25-23-10-2-1-3-12(6-10)45(36,37)38/h1-8,29-31H,(H,36,37,38)(H,39,40,41)(H,42,43,44)",pKa2,8.9,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(2-hydroxy-3,5-dinitrophenylazo)-6-(3-sulfophenylazo)-","['OPSIN_name1', 'pubchem_nickname1', 'chemaxon_name1']",3,Picramine M,serjeant,,A,, +serjeant6424,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,"InChI=1S/C22H15N5O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(39(35,36)37)20(22(18)29)26-24-14-6-8-15(9-7-14)27(30)31/h1-11,28-29H,(H,32,33,34)(H,35,36,37)",pK(OH),8.89,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6424,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,"InChI=1S/C22H15N5O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(39(35,36)37)20(22(18)29)26-24-14-6-8-15(9-7-14)27(30)31/h1-11,28-29H,(H,32,33,34)(H,35,36,37)",pK(OH),13.67,not_stated,,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6425,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H15N5O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(30)31)10-17(43(38,39)40)20(22(18)29)26-24-13-3-7-15(8-4-13)41(32,33)34/h1-10,28-29H,(H,32,33,34)(H,35,36,37)(H,38,39,40)",pKa3(OH),8.5,not_stated,"C=0.00002, mixed constant",O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6425,O=[N+]([O-])c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H15N5O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)25-23-12-1-5-14(6-2-12)27(30)31)10-17(43(38,39)40)20(22(18)29)26-24-13-3-7-15(8-4-13)41(32,33)34/h1-10,28-29H,(H,32,33,34)(H,35,36,37)(H,38,39,40)",pKa3,8.5,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-nitrophenylazo)-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKaH1,-1.1,not_stated,Ho scale,O6,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKaH2,-1.1,not_stated,Ho scale,O6,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,AH,, +serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa1,0.58,not_stated,concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa2,0.81,not_stated,concentration constants,E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa3,8.76,not_stated,"I=, concentration constant",E3bg,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa4,14.5,not_stated,concentration constant,O7,Uncertain,B160,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa3,8.94,not_stated,concentration constant,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa4,14.34,not_stated,concentration constant,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6426,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O8S2/c27-21-18-13(11-16(35(29,30)31)19(21)25-23-14-7-3-1-4-8-14)12-17(36(32,33)34)20(22(18)28)26-24-15-9-5-2-6-10-15/h1-12,27-28H,(H,29,30,31)(H,32,33,34)",pKa3,9.1,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(phenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6427,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccccc1,"InChI=1S/C22H16N4O9S2/c27-15-8-6-14(7-9-15)24-26-20-17(37(33,34)35)11-12-10-16(36(30,31)32)19(21(28)18(12)22(20)29)25-23-13-4-2-1-3-5-13/h1-11,27-29H,(H,30,31,32)(H,33,34,35)",pK(OH),10.32,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-(4-hydroxyphenylazo)-6-phenylazo-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6428,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccc(O)cc1,"InChI=1S/C22H16N4O10S2/c27-14-5-1-12(2-6-14)23-25-19-16(37(31,32)33)9-11-10-17(38(34,35)36)20(22(30)18(11)21(19)29)26-24-13-3-7-15(28)8-4-13/h1-10,27-30H,(H,31,32,33)(H,34,35,36)",pK(naphthalene-OH),10.35,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic-acid, 3,6-bis(4-hydroxyphenylazo)-4,5-dihydroxy-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant6428,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccc(O)cc3)c(O)c2c(O)c1N=Nc1ccc(O)cc1,"InChI=1S/C22H16N4O10S2/c27-14-5-1-12(2-6-14)23-25-19-16(37(31,32)33)9-11-10-17(38(34,35)36)20(22(30)18(11)21(19)29)26-24-13-3-7-15(28)8-4-13/h1-10,27-30H,(H,31,32,33)(H,34,35,36)",pK(naphthalene-OH),10.42,,Conditions not stated,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic-acid, 3,6-bis(4-hydroxyphenylazo)-4,5-dihydroxy-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant6429,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-6-2-1-3-7-13)11-17(40(35,36)37)20(22(18)28)26-24-14-8-4-5-9-15(14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),9.94,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic-acid, 4,5-dihydroxy-3-phenylazo-6-(2-sulfophenylazo)-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant6429,O=S(=O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-6-2-1-3-7-13)11-17(40(35,36)37)20(22(18)28)26-24-14-8-4-5-9-15(14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),14.72,not_stated,,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic-acid, 4,5-dihydroxy-3-phenylazo-6-(2-sulfophenylazo)-",['manual_no_smiles'],1,,serjeant,,other,, +serjeant6430,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(40(35,36)37)20(22(18)28)26-24-14-6-8-15(9-7-14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),9.6,not_stated,,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6430,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O11S3/c27-21-18-12(10-16(39(32,33)34)19(21)25-23-13-4-2-1-3-5-13)11-17(40(35,36)37)20(22(18)28)26-24-14-6-8-15(9-7-14)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),14.17,not_stated,,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-3-phenylazo-6-(4-sulfophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6433,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-1-5-14(6-2-12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-3-7-15(8-4-13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),9.5,not_stated,"C=0.00002, mixed constant",O5,Uncertain,P34,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6433,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-1-5-14(6-2-12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-3-7-15(8-4-13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),13.95,not_stated,"C=0.00002, mixed constant",O7,Uncertain,P34,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6433,O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(S(=O)(=O)O)cc4)c(O)c3c2O)cc1,"InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-1-5-14(6-2-12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-3-7-15(8-4-13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),9.5,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6434,O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO,"InChI=1S/C22H44N2O5S/c25-17-9-1-5-13-23(14-6-2-10-18-26)21(29)22(30)24(15-7-3-11-19-27)16-8-4-12-20-28/h25-28H,1-20H2",pKa1,12.19,25,"I=0.1 (KCl), mixed constant","O5, R4",Approximate,C13,," Values for I=0.02,0.05,0.25,0.50,1.0 are also given","6,9-Diazatetradecan-7-one, 6,9-bis(5-hydroxypentyl)-1,14 dihydroxy-8-thioxo-","['chemaxon_name1', 'manual_only_one']",2,"Monothiooxamide, NNN'N'-tetrakis-(5-hydroxypentyl)",serjeant,,A,, +serjeant6434,O=C(C(=S)N(CCCCCO)CCCCCO)N(CCCCCO)CCCCCO,"InChI=1S/C22H44N2O5S/c25-17-9-1-5-13-23(14-6-2-10-18-26)21(29)22(30)24(15-7-3-11-19-27)16-8-4-12-20-28/h25-28H,1-20H2",pKa1,12.04,25,"I=0.1 (KCl), mixed constant","O5, R4",Approximate,C13,," Values for I=0.02,0.05,0.25,0.50,1.0 are also given","6,9-Diazatetradecan-7-one, 6,9-bis(5-hydroxypentyl)-1,14 dihydroxy-8-thioxo-","['chemaxon_name1', 'manual_only_one']",2,"Monothiooxamide, NNN'N'-tetrakis-(5-hydroxypentyl)",serjeant,,A,25 (assumed), +serjeant6436,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H15AsN6O16S2/c30-20-13(7-10(28(36)37)8-14(20)29(38)39)25-27-19-16(47(43,44)45)6-9-5-15(46(40,41)42)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33,34)35/h1-8,30-32H,(H2,33,34,35)(H,40,41,42)(H,43,44,45)",pKa1,2.02,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine arsenazo,serjeant,,A,, +serjeant6436,O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1,"InChI=1S/C22H15AsN6O16S2/c30-20-13(7-10(28(36)37)8-14(20)29(38)39)25-27-19-16(47(43,44)45)6-9-5-15(46(40,41)42)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33,34)35/h1-8,30-32H,(H2,33,34,35)(H,40,41,42)(H,43,44,45)",pKa2,12,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"2,7-Naphthalenedisulfonic acid, 3-(2-arsonophenylazo)-4,5-dihydroxy-6-(2-hydroxy-3,5-dinitrophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine arsenazo,serjeant,,A,, +serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa1,-2.7,not_stated,Ho scale,O6,Uncertain,B160,," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, +serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa2,-2.7,not_stated,Ho scale,O6,Uncertain,B160,," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, +serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa3,0.6,not_stated,Ho scale,E3bg,Uncertain,B160,," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, +serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa4,0.8,not_stated,Ho scale,E3bg,Uncertain,B160,," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, +serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa5,1.6,not_stated,Ho scale,E3bg,Uncertain,B160,," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, +serjeant6439,O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O,"InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,29-30H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)",pKa6,3.4,not_stated,Ho scale,E3bg,Uncertain,B160,," Concentration constants. +Other values in B156 and S101","2,7-Naphthalenedisulfonic acid, 3,6-bis(2-arsonophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,Arsenoazo III,serjeant,,A,, +serjeant6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,"InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)",pKa1,-2,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,"InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)",pKa2,-0.4,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,"InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)",pKa3,0.3,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6441,O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O,"InChI=1S/C22H17ClN4O14P2S2/c23-11-5-6-13(15(9-11)43(33,34)35)25-27-20-17(45(39,40)41)8-10-7-16(44(36,37)38)19(21(28)18(10)22(20)29)26-24-12-3-1-2-4-14(12)42(30,31)32/h1-9,28-29H,(H2,30,31,32)(H2,33,34,35)(H,36,37,38)(H,39,40,41)",pKa4,0.6,25,I=0.2(KNO3),O6,Uncertain,B165,,,"2,7-Naphthalenedisulfonic acid, 3-(4-chloro-2-phosphonophenylazo)-4,5-dihydroxy-6-(2-phosphonophenylazo)-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6443,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,"InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H",pKa1,2.3,,,O,,T68,,,"1,3-Indandione, 2-(α-(4-chlorophenyl)-α-phenyl)acetyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6444,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(F)cc1,"InChI=1S/C23H15FO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H",pKa1,2,,,O,,T68,,,"1,3-Indandione, 2-(α-(4-fluorophenyl)-α-phenyl)acetyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6445,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H15Cl3O6/c1-9-5-11(7-13(20(9)27)22(29)30)17(18-15(24)3-4-16(25)19(18)26)12-6-10(2)21(28)14(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)",pKa2,3.1,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Radiochrome blue B,serjeant,,A,, +serjeant6445,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H15Cl3O6/c1-9-5-11(7-13(20(9)27)22(29)30)17(18-15(24)3-4-16(25)19(18)26)12-6-10(2)21(28)14(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)",pKa3,5,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Radiochrome blue B,serjeant,,A,, +serjeant6445,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(Cl)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H15Cl3O6/c1-9-5-11(7-13(20(9)27)22(29)30)17(18-15(24)3-4-16(25)19(18)26)12-6-10(2)21(28)14(8-12)23(31)32/h3-8,27H,1-2H3,(H,29,30)(H,31,32)",pKa4,12.4,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(2,3,6-trichlorophenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Radiochrome blue B,serjeant,,A,, +serjeant6447,O=C(Cc1ccccc1)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,"InChI=1S/C23H18N2O4/c26-19-13-11-18(12-14-19)25-23(29)21(20(27)15-16-7-3-1-4-8-16)22(28)24(25)17-9-5-2-6-10-17/h1-14,21,26H,15H2",pKa1,2,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1-(4-hydroxyphenyl)-2-phenyl-4-phenylacetyl-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa2,1.83,not_stated,"C=0.00004, I=0.2(KNO3), mixed constant",O5,Uncertain,S126,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa3,5.74,not_stated,"C=0.00004, I=0.2(KNO3), mixed constant",O5,Uncertain,S126,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa4,11.83,not_stated,"C=0.00004, I=0.2(KNO3), mixed constant",O5,Uncertain,S126,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa2,2.23,,I=0.1(NaClO4),O5,Uncertain,S94,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa3,5.47,,I=0.1(NaClO4),O5,Uncertain,S94,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6448,Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O,"InChI=1S/C23H18O9S/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29)",pKa4,11.85,,I=0.1(NaClO4),O5,Uncertain,S94,,,"3,3'-(3H-2,1-Benzoxathiol-3-ylidene)bis(6-hydroxy-5-methylbenzoic acid), S,S-dioxide-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6450,COC(=O)[C-](C(=O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1,"InChI=1S/C23H21O4P/c1-26-22(24)21(23(25)27-2)28(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3",pKa1,1.96,not_stated,2% ethanol,O5,Uncertain,N31,, Value in mixed solvents is also given,Bis(methoxycarbonyl)(triphenylphosphinio)methanide,['manual_no_smiles'],1,,serjeant,,A,,2% ethanol +serjeant6452,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,"InChI=1S/C23H14N6O15S2/c30-20-13(7-10(28(35)36)8-14(20)29(37)38)25-27-19-16(46(42,43)44)6-9-5-15(45(39,40)41)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33)34/h1-8,30-32H,(H,33,34)(H,39,40,41)(H,42,43,44)",pKa1,2.79,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-hydroxy-3,5-dinitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine K,serjeant,,A,, +serjeant6452,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O,"InChI=1S/C23H14N6O15S2/c30-20-13(7-10(28(35)36)8-14(20)29(37)38)25-27-19-16(46(42,43)44)6-9-5-15(45(39,40)41)18(21(31)17(9)22(19)32)26-24-12-4-2-1-3-11(12)23(33)34/h1-8,30-32H,(H,33,34)(H,39,40,41)(H,42,43,44)",pKa2,8.8,not_stated,Mixed constant values for naphthalene hydroxyl groups,O5,Uncertain,M106,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-hydroxy-3,5-dinitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,Picramine K,serjeant,,A,, +serjeant6453,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),11.03,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6453,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),14.54,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6454,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),9.8,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6454,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[N+](=O)[O-])c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-13-6-2-1-5-12(13)23(31)32)10-17(42(38,39)40)20(22(18)30)27-25-14-7-3-4-8-15(14)28(33)34/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),14.38,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6455,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-12-5-7-13(8-6-12)28(33)34)10-17(42(38,39)40)20(22(18)30)27-25-15-4-2-1-3-14(15)23(31)32/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),9.91,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6455,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-12-5-7-13(8-6-12)28(33)34)10-17(42(38,39)40)20(22(18)30)27-25-15-4-2-1-3-14(15)23(31)32/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),14.25,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6455,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc([N+](=O)[O-])cc3)c(O)c2c1O,"InChI=1S/C23H15N5O12S2/c29-21-18-11(9-16(41(35,36)37)19(21)26-24-12-5-7-13(8-6-12)28(33)34)10-17(42(38,39)40)20(22(18)30)27-25-15-4-2-1-3-14(15)23(31)32/h1-10,29-30H,(H,31,32)(H,35,36,37)(H,38,39,40)",pK(OH),10.45,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-nitrophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa1,<0,20,I=0.1 (KCl),O5,Approximate,L4,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, +serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa2,2.55,20,I=0.1 (KCl),O5,Approximate,L4,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, +serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa3,4.71,20,I=0.1 (KCl),O5,Approximate,L4,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, +serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa4,11.81,20,I=0.1 (KCl),O5,Approximate,L4,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, +serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa2,2.25,25,I=0.1(NaClO4),O5,Uncertain,B5,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, +serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa3,4.88,25,I=0.1(NaClO4),O5,Uncertain,B5,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, +serjeant6456,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O,"InChI=1S/C23H16Cl2O9S/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34)",pKa4,11.75,25,I=0.1(NaClO4),O5,Uncertain,B5,, Other values in M43 and M129,"1,4-Cyclohexadiene-1-carboxylic acid, 3-((3-carboxy-4-hydroxy-5-methylphenyl)(2,6-dichloro-3-sulfophenyl)methylene)-5-methyl-6-oxo-",['manual_inconsistent'],1,Chromazurol S,serjeant,,A,, +serjeant6457,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C23H16N4O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)26-24-13-6-2-1-3-7-13)11-17(39(35,36)37)20(22(18)29)27-25-15-9-5-4-8-14(15)23(30)31/h1-11,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),10.3,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6457,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C23H16N4O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)26-24-13-6-2-1-3-7-13)11-17(39(35,36)37)20(22(18)29)27-25-15-9-5-4-8-14(15)23(30)31/h1-11,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),10.19,,Conditions not stated,O5,Uncertain,P37,,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6457,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c2c1O,"InChI=1S/C23H16N4O10S2/c28-21-18-12(10-16(38(32,33)34)19(21)26-24-13-6-2-1-3-7-13)11-17(39(35,36)37)20(22(18)29)27-25-15-9-5-4-8-14(15)23(30)31/h1-11,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)",pK(OH),15.15,,Conditions not stated,O7,Uncertain,P37,,,"2-(1,8-dihydroxy-7-phenylazo-3,6-disulfonaphth-2-ylazo)- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6458,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(8-16(42(35,36)37)19(21)26-24-12-4-3-5-13(10-12)41(32,33)34)9-17(43(38,39)40)20(22(18)29)27-25-15-7-2-1-6-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),10.43,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6458,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(8-16(42(35,36)37)19(21)26-24-12-4-3-5-13(10-12)41(32,33)34)9-17(43(38,39)40)20(22(18)29)27-25-15-7-2-1-6-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),14.33,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6458,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cccc(S(=O)(=O)O)c3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(8-16(42(35,36)37)19(21)26-24-12-4-3-5-13(10-12)41(32,33)34)9-17(43(38,39)40)20(22(18)29)27-25-15-7-2-1-6-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),10.45,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6459,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)26-24-12-5-7-13(8-6-12)41(32,33)34)10-17(43(38,39)40)20(22(18)29)27-25-15-4-2-1-3-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),10.55,,Conditions not stated,O5,Uncertain,P37,,,"2-[1,8-dihydroxy-7-(4-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6459,O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)c2c1O,"InChI=1S/C23H16N4O13S3/c28-21-18-11(9-16(42(35,36)37)19(21)26-24-12-5-7-13(8-6-12)41(32,33)34)10-17(43(38,39)40)20(22(18)29)27-25-15-4-2-1-3-14(15)23(30)31/h1-10,28-29H,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)",pK(OH),14.36,,Conditions not stated,O7,Uncertain,P37,,,"2-[1,8-dihydroxy-7-(4-sulfophenylazo)-3,6-disulfonaphth-2-ylazo]- Benzoic acid","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6460,O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,"InChI=1S/C23H20N2O2S/c26-22-21(16-17-28-20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",pKa1,3.9,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylthio)ethyl]-","['OPSIN_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant6461,O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,"InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",pKa1,2.8,,Conditions not stated,O5,Uncertain,B181,,,"3,5-Pyrazolidinedione, 1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]-","['OPSIN_name1', 'cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",4,,serjeant,,A,, +serjeant6463,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,"InChI=1S/C23H17ClN4O5S/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33/h2-12,29-30H,1H3,(H,31,32,33)",pKa1,3.05,not_stated,(Solochrome Green V is the sodium salt) C=0.001,E3bg,Uncertain,A51,,,"benzenesulfonic acid, 2-chloro-5-(3-hydroxy-6-methyl-4-(2-hydroxy-1-naphthylazo))phenylazo-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6463,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,"InChI=1S/C23H17ClN4O5S/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33/h2-12,29-30H,1H3,(H,31,32,33)",pKa2(3-OH),9.3,not_stated,(Solochrome Green V is the sodium salt) C=0.001,E3bg,Uncertain,A51,,,"benzenesulfonic acid, 2-chloro-5-(3-hydroxy-6-methyl-4-(2-hydroxy-1-naphthylazo))phenylazo-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6463,Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1,"InChI=1S/C23H17ClN4O5S/c1-13-10-19(27-28-23-16-5-3-2-4-14(16)6-9-20(23)29)21(30)12-18(13)26-25-15-7-8-17(24)22(11-15)34(31,32)33/h2-12,29-30H,1H3,(H,31,32,33)",pKa3(2-OH),10.12,not_stated,(Solochrome Green V is the sodium salt) C=0.001,E3bg,Uncertain,A51,,,"benzenesulfonic acid, 2-chloro-5-(3-hydroxy-6-methyl-4-(2-hydroxy-1-naphthylazo))phenylazo-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6465,Cc1ccc(C(C(=O)C2C(=O)c3ccccc3C2=O)c2ccccc2)cc1,"InChI=1S/C24H18O3/c1-15-11-13-17(14-12-15)20(16-7-3-2-4-8-16)24(27)21-22(25)18-9-5-6-10-19(18)23(21)26/h2-14,20-21H,1H3",pKa1,2.58,,,O,,T68,,,"1,3-Indandione, 2-(α-phenyl-α-(p-tolyl))acetyl-",['manual_no_smiles'],1,,serjeant,,A,, +serjeant6466,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",pKa1,5.15,20,C=0.001 to 0.005 (Micelle formation above C=0.005),E3bg,Uncertain,E12,,,Desoxycholic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant6467,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",pKa1,4.98,20,C=0.003 to 0.014 (Micelle formation above C=0.014),E3bg,Uncertain,E12,,,Cholic acid,"['cirpy_name1', 'pubchem_name1', 'chemaxon_name1']",3,,serjeant,,A,, +serjeant6475,Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C(=O)O)c(O)c2c1O,"InChI=1S/C24H18N4O10S2/c1-12-6-2-4-8-15(12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-9-5-3-7-14(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),11.17,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6475,Cc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C(=O)O)c(O)c2c1O,"InChI=1S/C24H18N4O10S2/c1-12-6-2-4-8-15(12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-9-5-3-7-14(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),14.91,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(2-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6476,Cc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)c1,"InChI=1S/C24H18N4O10S2/c1-12-5-4-6-14(9-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-8-3-2-7-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),10.33,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6476,Cc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)c1,"InChI=1S/C24H18N4O10S2/c1-12-5-4-6-14(9-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-8-3-2-7-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),14.82,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(3-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6477,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,"InChI=1S/C24H18N4O10S2/c1-12-6-8-14(9-7-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),10.34,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6477,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,"InChI=1S/C24H18N4O10S2/c1-12-6-8-14(9-7-12)25-27-20-17(39(33,34)35)10-13-11-18(40(36,37)38)21(23(30)19(13)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),14.67,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methylphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6478,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,"InChI=1S/C24H18N4O11S2/c1-39-14-8-6-13(7-9-14)25-27-20-17(40(33,34)35)10-12-11-18(41(36,37)38)21(23(30)19(12)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),10.47,,Conditions not stated,O5,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methoxyphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6478,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4C(=O)O)c(O)c3c2O)cc1,"InChI=1S/C24H18N4O11S2/c1-39-14-8-6-13(7-9-14)25-27-20-17(40(33,34)35)10-12-11-18(41(36,37)38)21(23(30)19(12)22(20)29)28-26-16-5-3-2-4-15(16)24(31)32/h2-11,29-30H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)",pK(OH),14.93,,Conditions not stated,O7,Uncertain,P37,,,"benzoic acid, 2-[1,8-dihydroxy-7-(4-methoxyphenylazo)-3,6-disulfonaphth-2-ylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6479,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O8S2/c1-13-3-7-16(8-4-13)25-27-21-18(37(31,32)33)11-15-12-19(38(34,35)36)22(24(30)20(15)23(21)29)28-26-17-9-5-14(2)6-10-17/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),9.15,,Conditions not stated,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6479,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O8S2/c1-13-3-7-16(8-4-13)25-27-21-18(37(31,32)33)11-15-12-19(38(34,35)36)22(24(30)20(15)23(21)29)28-26-17-9-5-14(2)6-10-17/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),14.34,,Conditions not stated,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6479,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O8S2/c1-13-3-7-16(8-4-13)25-27-21-18(37(31,32)33)11-15-12-19(38(34,35)36)22(24(30)20(15)23(21)29)28-26-17-9-5-14(2)6-10-17/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),9.15,not_stated,"C=0.00002, mixed constant",O5,Uncertain,S16,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(p-tolylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6480,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(OC)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O10S2/c1-37-16-7-3-14(4-8-16)25-27-21-18(39(31,32)33)11-13-12-19(40(34,35)36)22(24(30)20(13)23(21)29)28-26-15-5-9-17(38-2)10-6-15/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),9.44,,Conditions not stated,O5,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methoxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6480,COc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(OC)cc4)c(O)c3c2O)cc1,"InChI=1S/C24H20N4O10S2/c1-37-16-7-3-14(4-8-16)25-27-21-18(39(31,32)33)11-13-12-19(40(34,35)36)22(24(30)20(13)23(21)29)28-26-15-5-9-17(38-2)10-6-15/h3-12,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)",pK(OH),14.55,,Conditions not stated,O7,Uncertain,P37,,,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methoxyphenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,other,, +serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa1,-0.5,not_stated,Ho scale,O6,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa2,-0.5,not_stated,Ho scale,O6,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa3,0.6,not_stated,Ho scale,E3bg,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa4,0.8,not_stated,Ho scale,E3bg,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa5,2.5,not_stated,Ho scale,E3bg,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6481,Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1,"InChI=1S/C24H20N4O14S4/c1-11-3-5-14(16(7-11)43(31,32)33)25-27-21-18(45(37,38)39)9-13-10-19(46(40,41)42)22(24(30)20(13)23(21)29)28-26-15-6-4-12(2)8-17(15)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)",pKa6,2.9,not_stated,Ho scale,E3bg,Uncertain,B160,, Concentration constants,"2,7-Naphthalenedisulfonic acid, 3,6-bis(4-methyl-2-sulfophenylazo)-4,5-dihydroxy-","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,, +serjeant6484,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,"InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)",pKa2,3,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet B,serjeant,,A,, +serjeant6484,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,"InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)",pKa3,5.2,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet B,serjeant,,A,, +serjeant6484,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)cc(C(=O)O)c2O)C=C(C(=O)O)C1=O,"InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)",pKa4,12.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-2-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-5-methylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet B,serjeant,,A,, +serjeant6488,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,"InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)",pKa2,2.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet 5,serjeant,,A,, +serjeant6488,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,"InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)",pKa3,5.2,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet 5,serjeant,,A,, +serjeant6488,CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(C)cc(O)c(C(=O)O)c2C)C=C(C(=O)O)C1=O,"InChI=1S/C26H22O9/c1-10-7-18(27)20(26(34)35)13(4)19(10)21(14-5-11(2)22(28)16(8-14)24(30)31)15-6-12(3)23(29)17(9-15)25(32)33/h5-9,27-28H,1-4H3,(H,30,31)(H,32,33)(H,34,35)",pKa4,12.7,not_stated,I=0.1,O5,Uncertain,M129,,,"1,4-Cyclohexadiene-1-carboxylic acid, 3-[(3-carboxy-4-hydroxy-5-methylphenyl)(3-carboxy-4-hydroxy-2,6-dimethylphenyl)methylene]-5-methyl-6-oxo-","['OPSIN_name1', 'chemaxon_name1']",2,Chromoxane violet 5,serjeant,,A,, +serjeant6489,O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,"InChI=1S/C26H18N4O9S2/c31-22-9-5-14-3-1-2-4-18(14)24(22)29-27-20-12-17(41(37,38)39)13-21(26(20)33)28-30-25-19-8-7-16(40(34,35)36)11-15(19)6-10-23(25)32/h1-13,31-33H,(H,34,35,36)(H,37,38,39)",pKa3,5.79,14,I=0.1 (NaNO3),O5,Approximate,R44,,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-[2-hydroxy-3-(2-hydroxynaphth-1-ylazo)-5-sulfophenylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,Alizarin acid black,serjeant,,A,, +serjeant6489,O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1,"InChI=1S/C26H18N4O9S2/c31-22-9-5-14-3-1-2-4-18(14)24(22)29-27-20-12-17(41(37,38)39)13-21(26(20)33)28-30-25-19-8-7-16(40(34,35)36)11-15(19)6-10-23(25)32/h1-13,31-33H,(H,34,35,36)(H,37,38,39)",pKa4,12.8,14,I=0.1 (NaNO3),O5,Approximate,R44,,,"2-Naphthalenesulfonic acid, 6-hydroxy-5-[2-hydroxy-3-(2-hydroxynaphth-1-ylazo)-5-sulfophenylazo]-","['OPSIN_name1', 'chemaxon_name1']",2,Alizarin acid black,serjeant,,A,, +serjeant6497,O=C1c2ccccc2C(=O)C1c1ccc(C2C(=O)c3ccccc3C2=O)c2ccccc12,"InChI=1S/C28H16O4/c29-25-19-9-3-4-10-20(19)26(30)23(25)17-13-14-18(16-8-2-1-7-15(16)17)24-27(31)21-11-5-6-12-22(21)28(24)32/h1-14,23-24H",pKa1,3.68,20,,O5,,S14,,,"2,2'-(1,4-Naphthalenediyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, +serjeant6499,O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1,"InChI=1S/C30H18O4/c31-27-21-5-1-2-6-22(21)28(32)25(27)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-29(33)23-7-3-4-8-24(23)30(26)34/h1-16,25-26H",pKa1,4.11,20,,O5,,S142,,,"2,2'-(4,4'-Biphenyldiyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, +serjeant6499,O=C1c2ccccc2C(=O)C1c1ccc(-c2ccc(C3C(=O)c4ccccc4C3=O)cc2)cc1,"InChI=1S/C30H18O4/c31-27-21-5-1-2-6-22(21)28(32)25(27)19-13-9-17(10-14-19)18-11-15-20(16-12-18)26-29(33)23-7-3-4-8-24(23)30(26)34/h1-16,25-26H",pKa2,4.54,20,,O5,,S142,,,"2,2'-(4,4'-Biphenyldiyl)bis(1,3-indandione)","['OPSIN_name1', 'chemaxon_name1']",2,,serjeant,,A,20+0.5, +serjeant6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH4,3,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,Methylthymol blue,serjeant,,AH,, +serjeant6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH3,3.3,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,Methylthymol blue,serjeant,,AH,, +serjeant6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH2,3.8,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,Methylthymol blue,serjeant,,AH,, +serjeant6505,Cc1c(C2(c3cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+],"InChI=1S/C37H44N2O13S.4Na/c1-19(2)23-11-28(21(5)25(35(23)48)13-38(15-31(40)41)16-32(42)43)37(27-9-7-8-10-30(27)53(50,51)52-37)29-12-24(20(3)4)36(49)26(22(29)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48-49H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47);;;;/q;4*+1/p-4",pKaH1,7.4,not_stated,I=0.2(NaNO3),E3bg,Uncertain,T20,,,"3H-2,1-Benzoxathiol-3-ylidenebis[(6-hydroxy-5-isopropyl-2-methyl-m-phenylene)methylenenitrilo]tetraacetic acid, S,S-dioxide-","['cirpy_nickname1', 'chemaxon_nickname1']",2,Methylthymol blue,serjeant,,AH,, +serjeant6515,CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O,"InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1",pKaH1,4.42,20,I=0.1 [(C3H7)4NI],E3bg,Uncertain,H31,,,Phosphatidylserine,['manual_inconsistent'],1,,serjeant,,AH,, +serjeant6515,CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@H](N)C(=O)O,"InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1",pKa1,9.93,20,I=0.1 [(C3H7)4NI],E3bg,Uncertain,H31,,,Phosphatidylserine,['manual_inconsistent'],1,,serjeant,,A,, diff --git a/refs/serjeant_scans.pdf b/refs/serjeant_scans.pdf new file mode 100644 index 0000000..a947933 Binary files /dev/null and b/refs/serjeant_scans.pdf differ